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dotsdl/cheatsheet_again.ipynb

Created July 2, 2018 20:47
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cheatsheet_again.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 76,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/due.py:88: UserWarning: No module named 'duecredit'\n",
" warnings.warn(str(err))\n"
]
}
],
"source": [
"import datreant as dtr\n",
"import MDAnalysis as mda"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\u001b[0m\u001b[01;34mP1\u001b[0m/ \u001b[01;34mP21\u001b[0m/\r\n"
]
}
],
"source": [
"%ls run"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"root = dtr.Tree('run')"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"run/\n",
" +-- P1/\n",
" | +-- 2jlo/\n",
" | | +-- Trajectory_paring.ipynb\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- mhp1_analysis.py\n",
" | | +-- mhp1_analysis.pyc\n",
" | | +-- start_007-020.sh\n",
" | | +-- step5_assembly.psf\n",
" | | +-- 001/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.log\n",
" | | | +-- mhp1_in2occ.out.bz2\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- test.log\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 002/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 003/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- spuddafett_run.log\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 004/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.o20078\n",
" | | | +-- expl_2jlo_in2occ.o20081\n",
" | | | +-- expl_2jlo_in2occ.o20134\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- expl_2jlo_in2occ.po20078\n",
" | | | +-- expl_2jlo_in2occ.po20081\n",
" | | | +-- expl_2jlo_in2occ.po20134\n",
" | | | +-- expl_2jlo_in2occ.po20136\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- path_full.dcd\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19997\n",
" | | | | +-- expl_2jlo_in2occ.o19998\n",
" | | | | +-- expl_2jlo_in2occ.o19999\n",
" | | | | +-- expl_2jlo_in2occ.o20000\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19997\n",
" | | | | +-- expl_2jlo_in2occ.po19998\n",
" | | | | +-- expl_2jlo_in2occ.po19999\n",
" | | | | +-- expl_2jlo_in2occ.po20000\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 005/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- frylo_run.log\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 006/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 007/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19769\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19820\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19871\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.o20138\n",
" | | | +-- expl_2jlo_in2occ.o20139\n",
" | | | +-- expl_2jlo_in2occ.o20140\n",
" | | | +-- expl_2jlo_in2occ.o20141\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19769\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19820\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19871\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- expl_2jlo_in2occ.po20138\n",
" | | | +-- expl_2jlo_in2occ.po20139\n",
" | | | +-- expl_2jlo_in2occ.po20140\n",
" | | | +-- expl_2jlo_in2occ.po20141\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 008/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | +-- expl_2jlo_in2occ.o20082\n",
" | | | +-- expl_2jlo_in2occ.o20083\n",
" | | | +-- expl_2jlo_in2occ.o20084\n",
" | | | +-- expl_2jlo_in2occ.o20085\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | +-- expl_2jlo_in2occ.po20082\n",
" | | | +-- expl_2jlo_in2occ.po20083\n",
" | | | +-- expl_2jlo_in2occ.po20084\n",
" | | | +-- expl_2jlo_in2occ.po20085\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- 004/\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 009/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19778\n",
" | | | +-- expl_2jlo_in2occ.o19779\n",
" | | | +-- expl_2jlo_in2occ.o19780\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19829\n",
" | | | +-- expl_2jlo_in2occ.o19880\n",
" | | | +-- expl_2jlo_in2occ.o20086\n",
" | | | +-- expl_2jlo_in2occ.o20087\n",
" | | | +-- expl_2jlo_in2occ.o20088\n",
" | | | +-- expl_2jlo_in2occ.o20089\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19778\n",
" | | | +-- expl_2jlo_in2occ.po19779\n",
" | | | +-- expl_2jlo_in2occ.po19780\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19829\n",
" | | | +-- expl_2jlo_in2occ.po19880\n",
" | | | +-- expl_2jlo_in2occ.po20086\n",
" | | | +-- expl_2jlo_in2occ.po20087\n",
" | | | +-- expl_2jlo_in2occ.po20088\n",
" | | | +-- expl_2jlo_in2occ.po20089\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19778\n",
" | | | | +-- expl_2jlo_in2occ.o19779\n",
" | | | | +-- expl_2jlo_in2occ.o19780\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19829\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19880\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19778\n",
" | | | | +-- expl_2jlo_in2occ.po19779\n",
" | | | | +-- expl_2jlo_in2occ.po19780\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19829\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19880\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 010/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19781\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19832\n",
" | | | +-- expl_2jlo_in2occ.o19883\n",
" | | | +-- expl_2jlo_in2occ.o20090\n",
" | | | +-- expl_2jlo_in2occ.o20091\n",
" | | | +-- expl_2jlo_in2occ.o20092\n",
" | | | +-- expl_2jlo_in2occ.o20093\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19781\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19832\n",
" | | | +-- expl_2jlo_in2occ.po19883\n",
" | | | +-- expl_2jlo_in2occ.po20090\n",
" | | | +-- expl_2jlo_in2occ.po20091\n",
" | | | +-- expl_2jlo_in2occ.po20092\n",
" | | | +-- expl_2jlo_in2occ.po20093\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19781\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19832\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19883\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19781\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19832\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19883\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 011/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20094\n",
" | | | +-- expl_2jlo_in2occ.o20095\n",
" | | | +-- expl_2jlo_in2occ.o20096\n",
" | | | +-- expl_2jlo_in2occ.o20097\n",
" | | | +-- expl_2jlo_in2occ.po20094\n",
" | | | +-- expl_2jlo_in2occ.po20095\n",
" | | | +-- expl_2jlo_in2occ.po20096\n",
" | | | +-- expl_2jlo_in2occ.po20097\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19784\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19886\n",
" | | | | +-- expl_2jlo_in2occ.o19887\n",
" | | | | +-- expl_2jlo_in2occ.o19888\n",
" | | | | +-- expl_2jlo_in2occ.o20013\n",
" | | | | +-- expl_2jlo_in2occ.o20014\n",
" | | | | +-- expl_2jlo_in2occ.o20015\n",
" | | | | +-- expl_2jlo_in2occ.o20016\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19784\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19886\n",
" | | | | +-- expl_2jlo_in2occ.po19887\n",
" | | | | +-- expl_2jlo_in2occ.po19888\n",
" | | | | +-- expl_2jlo_in2occ.po20013\n",
" | | | | +-- expl_2jlo_in2occ.po20014\n",
" | | | | +-- expl_2jlo_in2occ.po20015\n",
" | | | | +-- expl_2jlo_in2occ.po20016\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 012/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20098\n",
" | | | +-- expl_2jlo_in2occ.o20099\n",
" | | | +-- expl_2jlo_in2occ.o20100\n",
" | | | +-- expl_2jlo_in2occ.o20101\n",
" | | | +-- expl_2jlo_in2occ.po20098\n",
" | | | +-- expl_2jlo_in2occ.po20099\n",
" | | | +-- expl_2jlo_in2occ.po20100\n",
" | | | +-- expl_2jlo_in2occ.po20101\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19787\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19889\n",
" | | | | +-- expl_2jlo_in2occ.o19890\n",
" | | | | +-- expl_2jlo_in2occ.o19891\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19787\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19889\n",
" | | | | +-- expl_2jlo_in2occ.po19890\n",
" | | | | +-- expl_2jlo_in2occ.po19891\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 013/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20102\n",
" | | | +-- expl_2jlo_in2occ.o20103\n",
" | | | +-- expl_2jlo_in2occ.o20104\n",
" | | | +-- expl_2jlo_in2occ.po20102\n",
" | | | +-- expl_2jlo_in2occ.po20103\n",
" | | | +-- expl_2jlo_in2occ.po20104\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19790\n",
" | | | | +-- expl_2jlo_in2occ.o19791\n",
" | | | | +-- expl_2jlo_in2occ.o19792\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19892\n",
" | | | | +-- expl_2jlo_in2occ.o19893\n",
" | | | | +-- expl_2jlo_in2occ.o19894\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19790\n",
" | | | | +-- expl_2jlo_in2occ.po19791\n",
" | | | | +-- expl_2jlo_in2occ.po19792\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19892\n",
" | | | | +-- expl_2jlo_in2occ.po19893\n",
" | | | | +-- expl_2jlo_in2occ.po19894\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 014/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20106\n",
" | | | +-- expl_2jlo_in2occ.o20107\n",
" | | | +-- expl_2jlo_in2occ.o20108\n",
" | | | +-- expl_2jlo_in2occ.o20109\n",
" | | | +-- expl_2jlo_in2occ.po20106\n",
" | | | +-- expl_2jlo_in2occ.po20107\n",
" | | | +-- expl_2jlo_in2occ.po20108\n",
" | | | +-- expl_2jlo_in2occ.po20109\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19793\n",
" | | | | +-- expl_2jlo_in2occ.o19794\n",
" | | | | +-- expl_2jlo_in2occ.o19795\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19895\n",
" | | | | +-- expl_2jlo_in2occ.o19896\n",
" | | | | +-- expl_2jlo_in2occ.o19897\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19793\n",
" | | | | +-- expl_2jlo_in2occ.po19794\n",
" | | | | +-- expl_2jlo_in2occ.po19795\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19895\n",
" | | | | +-- expl_2jlo_in2occ.po19896\n",
" | | | | +-- expl_2jlo_in2occ.po19897\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 015/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20110\n",
" | | | +-- expl_2jlo_in2occ.o20111\n",
" | | | +-- expl_2jlo_in2occ.o20112\n",
" | | | +-- expl_2jlo_in2occ.o20113\n",
" | | | +-- expl_2jlo_in2occ.po20110\n",
" | | | +-- expl_2jlo_in2occ.po20111\n",
" | | | +-- expl_2jlo_in2occ.po20112\n",
" | | | +-- expl_2jlo_in2occ.po20113\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19796\n",
" | | | | +-- expl_2jlo_in2occ.o19797\n",
" | | | | +-- expl_2jlo_in2occ.o19798\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19898\n",
" | | | | +-- expl_2jlo_in2occ.o19899\n",
" | | | | +-- expl_2jlo_in2occ.o19900\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19796\n",
" | | | | +-- expl_2jlo_in2occ.po19797\n",
" | | | | +-- expl_2jlo_in2occ.po19798\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19898\n",
" | | | | +-- expl_2jlo_in2occ.po19899\n",
" | | | | +-- expl_2jlo_in2occ.po19900\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 016/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20114\n",
" | | | +-- expl_2jlo_in2occ.o20115\n",
" | | | +-- expl_2jlo_in2occ.o20116\n",
" | | | +-- expl_2jlo_in2occ.o20117\n",
" | | | +-- expl_2jlo_in2occ.po20114\n",
" | | | +-- expl_2jlo_in2occ.po20115\n",
" | | | +-- expl_2jlo_in2occ.po20116\n",
" | | | +-- expl_2jlo_in2occ.po20117\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19799\n",
" | | | | +-- expl_2jlo_in2occ.o19800\n",
" | | | | +-- expl_2jlo_in2occ.o19801\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19901\n",
" | | | | +-- expl_2jlo_in2occ.o19902\n",
" | | | | +-- expl_2jlo_in2occ.o19903\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19799\n",
" | | | | +-- expl_2jlo_in2occ.po19800\n",
" | | | | +-- expl_2jlo_in2occ.po19801\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19901\n",
" | | | | +-- expl_2jlo_in2occ.po19902\n",
" | | | | +-- expl_2jlo_in2occ.po19903\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 017/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20118\n",
" | | | +-- expl_2jlo_in2occ.o20119\n",
" | | | +-- expl_2jlo_in2occ.o20120\n",
" | | | +-- expl_2jlo_in2occ.o20121\n",
" | | | +-- expl_2jlo_in2occ.po20118\n",
" | | | +-- expl_2jlo_in2occ.po20119\n",
" | | | +-- expl_2jlo_in2occ.po20120\n",
" | | | +-- expl_2jlo_in2occ.po20121\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19802\n",
" | | | | +-- expl_2jlo_in2occ.o19803\n",
" | | | | +-- expl_2jlo_in2occ.o19804\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19904\n",
" | | | | +-- expl_2jlo_in2occ.o19905\n",
" | | | | +-- expl_2jlo_in2occ.o19906\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19802\n",
" | | | | +-- expl_2jlo_in2occ.po19803\n",
" | | | | +-- expl_2jlo_in2occ.po19804\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19904\n",
" | | | | +-- expl_2jlo_in2occ.po19905\n",
" | | | | +-- expl_2jlo_in2occ.po19906\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 018/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20122\n",
" | | | +-- expl_2jlo_in2occ.o20123\n",
" | | | +-- expl_2jlo_in2occ.o20124\n",
" | | | +-- expl_2jlo_in2occ.o20125\n",
" | | | +-- expl_2jlo_in2occ.po20122\n",
" | | | +-- expl_2jlo_in2occ.po20123\n",
" | | | +-- expl_2jlo_in2occ.po20124\n",
" | | | +-- expl_2jlo_in2occ.po20125\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19805\n",
" | | | | +-- expl_2jlo_in2occ.o19806\n",
" | | | | +-- expl_2jlo_in2occ.o19807\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19907\n",
" | | | | +-- expl_2jlo_in2occ.o19908\n",
" | | | | +-- expl_2jlo_in2occ.o19909\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19805\n",
" | | | | +-- expl_2jlo_in2occ.po19806\n",
" | | | | +-- expl_2jlo_in2occ.po19807\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19907\n",
" | | | | +-- expl_2jlo_in2occ.po19908\n",
" | | | | +-- expl_2jlo_in2occ.po19909\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 019/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20126\n",
" | | | +-- expl_2jlo_in2occ.o20127\n",
" | | | +-- expl_2jlo_in2occ.o20128\n",
" | | | +-- expl_2jlo_in2occ.o20129\n",
" | | | +-- expl_2jlo_in2occ.po20126\n",
" | | | +-- expl_2jlo_in2occ.po20127\n",
" | | | +-- expl_2jlo_in2occ.po20128\n",
" | | | +-- expl_2jlo_in2occ.po20129\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19808\n",
" | | | | +-- expl_2jlo_in2occ.o19809\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19910\n",
" | | | | +-- expl_2jlo_in2occ.o19911\n",
" | | | | +-- expl_2jlo_in2occ.o19912\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19808\n",
" | | | | +-- expl_2jlo_in2occ.po19809\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19910\n",
" | | | | +-- expl_2jlo_in2occ.po19911\n",
" | | | | +-- expl_2jlo_in2occ.po19912\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 020/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20130\n",
" | | | +-- expl_2jlo_in2occ.o20131\n",
" | | | +-- expl_2jlo_in2occ.o20132\n",
" | | | +-- expl_2jlo_in2occ.o20133\n",
" | | | +-- expl_2jlo_in2occ.po20130\n",
" | | | +-- expl_2jlo_in2occ.po20131\n",
" | | | +-- expl_2jlo_in2occ.po20132\n",
" | | | +-- expl_2jlo_in2occ.po20133\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19913\n",
" | | | | +-- expl_2jlo_in2occ.o19914\n",
" | | | | +-- expl_2jlo_in2occ.o19915\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19913\n",
" | | | | +-- expl_2jlo_in2occ.po19914\n",
" | | | | +-- expl_2jlo_in2occ.po19915\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 021/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | +-- expl_2jlo_in2occ.o20082\n",
" | | | +-- expl_2jlo_in2occ.o20083\n",
" | | | +-- expl_2jlo_in2occ.o20084\n",
" | | | +-- expl_2jlo_in2occ.o20085\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | +-- expl_2jlo_in2occ.po20082\n",
" | | | +-- expl_2jlo_in2occ.po20083\n",
" | | | +-- expl_2jlo_in2occ.po20084\n",
" | | | +-- expl_2jlo_in2occ.po20085\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- path.dcd\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- receipts/\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 022/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.log\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 023/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 024/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 025/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 026/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 027/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 028/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 029/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 030/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- no_velocities/\n",
" | | | +-- 001/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- dims_P1_test_1.bin.crd\n",
" | | | | +-- dims_P1_test_1.crd\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 002/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- dims_P1_test_1.bin.crd\n",
" | | | | +-- dims_P1_test_1.crd\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 003/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- dims_P1_test_1.bin.crd\n",
" | | | | +-- dims_P1_test_1.crd\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- spuddafett_run.log\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 004/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.o20078\n",
" | | | | +-- expl_2jlo_in2occ.o20081\n",
" | | | | +-- expl_2jlo_in2occ.o20134\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- expl_2jlo_in2occ.po20078\n",
" | | | | +-- expl_2jlo_in2occ.po20081\n",
" | | | | +-- expl_2jlo_in2occ.po20134\n",
" | | | | +-- expl_2jlo_in2occ.po20136\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- path_full.dcd\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19997\n",
" | | | | | +-- expl_2jlo_in2occ.o19998\n",
" | | | | | +-- expl_2jlo_in2occ.o19999\n",
" | | | | | +-- expl_2jlo_in2occ.o20000\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19997\n",
" | | | | | +-- expl_2jlo_in2occ.po19998\n",
" | | | | | +-- expl_2jlo_in2occ.po19999\n",
" | | | | | +-- expl_2jlo_in2occ.po20000\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 005/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.bin.crd\n",
" | | | | +-- dims_P1_test_1.crd\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- frylo_run.log\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 006/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.bin.crd\n",
" | | | | +-- dims_P1_test_1.crd\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 007/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19769\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19820\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19871\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19769\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19820\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19871\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 008/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | | +-- expl_2jlo_in2occ.o20082\n",
" | | | | +-- expl_2jlo_in2occ.o20083\n",
" | | | | +-- expl_2jlo_in2occ.o20084\n",
" | | | | +-- expl_2jlo_in2occ.o20085\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | | +-- expl_2jlo_in2occ.po20082\n",
" | | | | +-- expl_2jlo_in2occ.po20083\n",
" | | | | +-- expl_2jlo_in2occ.po20084\n",
" | | | | +-- expl_2jlo_in2occ.po20085\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- 004/\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 009/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19778\n",
" | | | | +-- expl_2jlo_in2occ.o19779\n",
" | | | | +-- expl_2jlo_in2occ.o19780\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19829\n",
" | | | | +-- expl_2jlo_in2occ.o19880\n",
" | | | | +-- expl_2jlo_in2occ.o20086\n",
" | | | | +-- expl_2jlo_in2occ.o20087\n",
" | | | | +-- expl_2jlo_in2occ.o20088\n",
" | | | | +-- expl_2jlo_in2occ.o20089\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19778\n",
" | | | | +-- expl_2jlo_in2occ.po19779\n",
" | | | | +-- expl_2jlo_in2occ.po19780\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19829\n",
" | | | | +-- expl_2jlo_in2occ.po19880\n",
" | | | | +-- expl_2jlo_in2occ.po20086\n",
" | | | | +-- expl_2jlo_in2occ.po20087\n",
" | | | | +-- expl_2jlo_in2occ.po20088\n",
" | | | | +-- expl_2jlo_in2occ.po20089\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19778\n",
" | | | | | +-- expl_2jlo_in2occ.o19779\n",
" | | | | | +-- expl_2jlo_in2occ.o19780\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19829\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19880\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19778\n",
" | | | | | +-- expl_2jlo_in2occ.po19779\n",
" | | | | | +-- expl_2jlo_in2occ.po19780\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19829\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19880\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 010/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19781\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19832\n",
" | | | | +-- expl_2jlo_in2occ.o19883\n",
" | | | | +-- expl_2jlo_in2occ.o20090\n",
" | | | | +-- expl_2jlo_in2occ.o20091\n",
" | | | | +-- expl_2jlo_in2occ.o20092\n",
" | | | | +-- expl_2jlo_in2occ.o20093\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19781\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19832\n",
" | | | | +-- expl_2jlo_in2occ.po19883\n",
" | | | | +-- expl_2jlo_in2occ.po20090\n",
" | | | | +-- expl_2jlo_in2occ.po20091\n",
" | | | | +-- expl_2jlo_in2occ.po20092\n",
" | | | | +-- expl_2jlo_in2occ.po20093\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19781\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19832\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19883\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19781\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19832\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19883\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 011/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20094\n",
" | | | | +-- expl_2jlo_in2occ.o20095\n",
" | | | | +-- expl_2jlo_in2occ.o20096\n",
" | | | | +-- expl_2jlo_in2occ.o20097\n",
" | | | | +-- expl_2jlo_in2occ.po20094\n",
" | | | | +-- expl_2jlo_in2occ.po20095\n",
" | | | | +-- expl_2jlo_in2occ.po20096\n",
" | | | | +-- expl_2jlo_in2occ.po20097\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19784\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19886\n",
" | | | | | +-- expl_2jlo_in2occ.o19887\n",
" | | | | | +-- expl_2jlo_in2occ.o19888\n",
" | | | | | +-- expl_2jlo_in2occ.o20013\n",
" | | | | | +-- expl_2jlo_in2occ.o20014\n",
" | | | | | +-- expl_2jlo_in2occ.o20015\n",
" | | | | | +-- expl_2jlo_in2occ.o20016\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19784\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19886\n",
" | | | | | +-- expl_2jlo_in2occ.po19887\n",
" | | | | | +-- expl_2jlo_in2occ.po19888\n",
" | | | | | +-- expl_2jlo_in2occ.po20013\n",
" | | | | | +-- expl_2jlo_in2occ.po20014\n",
" | | | | | +-- expl_2jlo_in2occ.po20015\n",
" | | | | | +-- expl_2jlo_in2occ.po20016\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 012/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20098\n",
" | | | | +-- expl_2jlo_in2occ.po20098\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19787\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19889\n",
" | | | | | +-- expl_2jlo_in2occ.o19890\n",
" | | | | | +-- expl_2jlo_in2occ.o19891\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19787\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19889\n",
" | | | | | +-- expl_2jlo_in2occ.po19890\n",
" | | | | | +-- expl_2jlo_in2occ.po19891\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 013/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20102\n",
" | | | | +-- expl_2jlo_in2occ.o20103\n",
" | | | | +-- expl_2jlo_in2occ.po20102\n",
" | | | | +-- expl_2jlo_in2occ.po20103\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19790\n",
" | | | | | +-- expl_2jlo_in2occ.o19791\n",
" | | | | | +-- expl_2jlo_in2occ.o19792\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19892\n",
" | | | | | +-- expl_2jlo_in2occ.o19893\n",
" | | | | | +-- expl_2jlo_in2occ.o19894\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19790\n",
" | | | | | +-- expl_2jlo_in2occ.po19791\n",
" | | | | | +-- expl_2jlo_in2occ.po19792\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19892\n",
" | | | | | +-- expl_2jlo_in2occ.po19893\n",
" | | | | | +-- expl_2jlo_in2occ.po19894\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 014/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20106\n",
" | | | | +-- expl_2jlo_in2occ.o20107\n",
" | | | | +-- expl_2jlo_in2occ.o20108\n",
" | | | | +-- expl_2jlo_in2occ.o20109\n",
" | | | | +-- expl_2jlo_in2occ.po20106\n",
" | | | | +-- expl_2jlo_in2occ.po20107\n",
" | | | | +-- expl_2jlo_in2occ.po20108\n",
" | | | | +-- expl_2jlo_in2occ.po20109\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19793\n",
" | | | | | +-- expl_2jlo_in2occ.o19794\n",
" | | | | | +-- expl_2jlo_in2occ.o19795\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19895\n",
" | | | | | +-- expl_2jlo_in2occ.o19896\n",
" | | | | | +-- expl_2jlo_in2occ.o19897\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19793\n",
" | | | | | +-- expl_2jlo_in2occ.po19794\n",
" | | | | | +-- expl_2jlo_in2occ.po19795\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19895\n",
" | | | | | +-- expl_2jlo_in2occ.po19896\n",
" | | | | | +-- expl_2jlo_in2occ.po19897\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 015/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20110\n",
" | | | | +-- expl_2jlo_in2occ.o20111\n",
" | | | | +-- expl_2jlo_in2occ.o20112\n",
" | | | | +-- expl_2jlo_in2occ.o20113\n",
" | | | | +-- expl_2jlo_in2occ.po20110\n",
" | | | | +-- expl_2jlo_in2occ.po20111\n",
" | | | | +-- expl_2jlo_in2occ.po20112\n",
" | | | | +-- expl_2jlo_in2occ.po20113\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19796\n",
" | | | | | +-- expl_2jlo_in2occ.o19797\n",
" | | | | | +-- expl_2jlo_in2occ.o19798\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19898\n",
" | | | | | +-- expl_2jlo_in2occ.o19899\n",
" | | | | | +-- expl_2jlo_in2occ.o19900\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19796\n",
" | | | | | +-- expl_2jlo_in2occ.po19797\n",
" | | | | | +-- expl_2jlo_in2occ.po19798\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19898\n",
" | | | | | +-- expl_2jlo_in2occ.po19899\n",
" | | | | | +-- expl_2jlo_in2occ.po19900\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 016/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20114\n",
" | | | | +-- expl_2jlo_in2occ.o20115\n",
" | | | | +-- expl_2jlo_in2occ.o20116\n",
" | | | | +-- expl_2jlo_in2occ.o20117\n",
" | | | | +-- expl_2jlo_in2occ.po20114\n",
" | | | | +-- expl_2jlo_in2occ.po20115\n",
" | | | | +-- expl_2jlo_in2occ.po20116\n",
" | | | | +-- expl_2jlo_in2occ.po20117\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19799\n",
" | | | | | +-- expl_2jlo_in2occ.o19800\n",
" | | | | | +-- expl_2jlo_in2occ.o19801\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19901\n",
" | | | | | +-- expl_2jlo_in2occ.o19902\n",
" | | | | | +-- expl_2jlo_in2occ.o19903\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19799\n",
" | | | | | +-- expl_2jlo_in2occ.po19800\n",
" | | | | | +-- expl_2jlo_in2occ.po19801\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19901\n",
" | | | | | +-- expl_2jlo_in2occ.po19902\n",
" | | | | | +-- expl_2jlo_in2occ.po19903\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 017/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20118\n",
" | | | | +-- expl_2jlo_in2occ.o20119\n",
" | | | | +-- expl_2jlo_in2occ.o20120\n",
" | | | | +-- expl_2jlo_in2occ.o20121\n",
" | | | | +-- expl_2jlo_in2occ.po20118\n",
" | | | | +-- expl_2jlo_in2occ.po20119\n",
" | | | | +-- expl_2jlo_in2occ.po20120\n",
" | | | | +-- expl_2jlo_in2occ.po20121\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19802\n",
" | | | | | +-- expl_2jlo_in2occ.o19803\n",
" | | | | | +-- expl_2jlo_in2occ.o19804\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19904\n",
" | | | | | +-- expl_2jlo_in2occ.o19905\n",
" | | | | | +-- expl_2jlo_in2occ.o19906\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19802\n",
" | | | | | +-- expl_2jlo_in2occ.po19803\n",
" | | | | | +-- expl_2jlo_in2occ.po19804\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19904\n",
" | | | | | +-- expl_2jlo_in2occ.po19905\n",
" | | | | | +-- expl_2jlo_in2occ.po19906\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 018/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20122\n",
" | | | | +-- expl_2jlo_in2occ.o20123\n",
" | | | | +-- expl_2jlo_in2occ.o20124\n",
" | | | | +-- expl_2jlo_in2occ.o20125\n",
" | | | | +-- expl_2jlo_in2occ.po20122\n",
" | | | | +-- expl_2jlo_in2occ.po20123\n",
" | | | | +-- expl_2jlo_in2occ.po20124\n",
" | | | | +-- expl_2jlo_in2occ.po20125\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19805\n",
" | | | | | +-- expl_2jlo_in2occ.o19806\n",
" | | | | | +-- expl_2jlo_in2occ.o19807\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19907\n",
" | | | | | +-- expl_2jlo_in2occ.o19908\n",
" | | | | | +-- expl_2jlo_in2occ.o19909\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19805\n",
" | | | | | +-- expl_2jlo_in2occ.po19806\n",
" | | | | | +-- expl_2jlo_in2occ.po19807\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19907\n",
" | | | | | +-- expl_2jlo_in2occ.po19908\n",
" | | | | | +-- expl_2jlo_in2occ.po19909\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 019/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20126\n",
" | | | | +-- expl_2jlo_in2occ.o20127\n",
" | | | | +-- expl_2jlo_in2occ.o20128\n",
" | | | | +-- expl_2jlo_in2occ.o20129\n",
" | | | | +-- expl_2jlo_in2occ.po20126\n",
" | | | | +-- expl_2jlo_in2occ.po20127\n",
" | | | | +-- expl_2jlo_in2occ.po20128\n",
" | | | | +-- expl_2jlo_in2occ.po20129\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19808\n",
" | | | | | +-- expl_2jlo_in2occ.o19809\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19910\n",
" | | | | | +-- expl_2jlo_in2occ.o19911\n",
" | | | | | +-- expl_2jlo_in2occ.o19912\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19808\n",
" | | | | | +-- expl_2jlo_in2occ.po19809\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19910\n",
" | | | | | +-- expl_2jlo_in2occ.po19911\n",
" | | | | | +-- expl_2jlo_in2occ.po19912\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 020/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o20130\n",
" | | | | +-- expl_2jlo_in2occ.o20131\n",
" | | | | +-- expl_2jlo_in2occ.o20132\n",
" | | | | +-- expl_2jlo_in2occ.o20133\n",
" | | | | +-- expl_2jlo_in2occ.po20130\n",
" | | | | +-- expl_2jlo_in2occ.po20131\n",
" | | | | +-- expl_2jlo_in2occ.po20132\n",
" | | | | +-- expl_2jlo_in2occ.po20133\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19913\n",
" | | | | | +-- expl_2jlo_in2occ.o19914\n",
" | | | | | +-- expl_2jlo_in2occ.o19915\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19913\n",
" | | | | | +-- expl_2jlo_in2occ.po19914\n",
" | | | | | +-- expl_2jlo_in2occ.po19915\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 021/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | | +-- expl_2jlo_in2occ.o20082\n",
" | | | | +-- expl_2jlo_in2occ.o20083\n",
" | | | | +-- expl_2jlo_in2occ.o20084\n",
" | | | | +-- expl_2jlo_in2occ.o20085\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | | +-- expl_2jlo_in2occ.po20082\n",
" | | | | +-- expl_2jlo_in2occ.po20083\n",
" | | | | +-- expl_2jlo_in2occ.po20084\n",
" | | | | +-- expl_2jlo_in2occ.po20085\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- path.dcd\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- receipts/\n",
" | | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | | +-- expl_2jlo_in2occ.o19775\n",
" | | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | | +-- expl_2jlo_in2occ.o19826\n",
" | | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | | +-- expl_2jlo_in2occ.o19877\n",
" | | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | | +-- expl_2jlo_in2occ.po19775\n",
" | | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | | +-- expl_2jlo_in2occ.po19826\n",
" | | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | | +-- expl_2jlo_in2occ.po19877\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 022/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.bin.crd\n",
" | | | | +-- dims_P1_test_1.crd\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.log\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 023/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 024/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 025/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 026/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 027/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 028/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 029/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- dims_P1_test_1.dcd\n",
" | | | | +-- dims_P1_test_1.rst\n",
" | | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | | +-- full_aligned_2jlo.crd\n",
" | | | | +-- full_aligned_2jlo.pdb\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- mhp1_in2occ.out.log\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- record.txt\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- 030/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o19763\n",
" | | | +-- expl_2jlo_in2occ.o19772\n",
" | | | +-- expl_2jlo_in2occ.o19814\n",
" | | | +-- expl_2jlo_in2occ.o19815\n",
" | | | +-- expl_2jlo_in2occ.o19823\n",
" | | | +-- expl_2jlo_in2occ.o19865\n",
" | | | +-- expl_2jlo_in2occ.o19866\n",
" | | | +-- expl_2jlo_in2occ.o19867\n",
" | | | +-- expl_2jlo_in2occ.o19874\n",
" | | | +-- expl_2jlo_in2occ.po19763\n",
" | | | +-- expl_2jlo_in2occ.po19772\n",
" | | | +-- expl_2jlo_in2occ.po19814\n",
" | | | +-- expl_2jlo_in2occ.po19815\n",
" | | | +-- expl_2jlo_in2occ.po19823\n",
" | | | +-- expl_2jlo_in2occ.po19865\n",
" | | | +-- expl_2jlo_in2occ.po19866\n",
" | | | +-- expl_2jlo_in2occ.po19867\n",
" | | | +-- expl_2jlo_in2occ.po19874\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- test/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20071\n",
" | | | +-- expl_2jlo_in2occ.o20073\n",
" | | | +-- expl_2jlo_in2occ.o20075\n",
" | | | +-- expl_2jlo_in2occ.o20076\n",
" | | | +-- expl_2jlo_in2occ.o20077\n",
" | | | +-- expl_2jlo_in2occ.po20071\n",
" | | | +-- expl_2jlo_in2occ.po20073\n",
" | | | +-- expl_2jlo_in2occ.po20075\n",
" | | | +-- expl_2jlo_in2occ.po20076\n",
" | | | +-- expl_2jlo_in2occ.po20077\n",
" | | | +-- full_aligned_2jlo.crd\n",
" | | | +-- full_aligned_2jlo.pdb\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- toppar/\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- tip216.crd\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 4d1b/\n",
" | +-- go.sh\n",
" | +-- mhp1_in2occ.inp\n",
" | +-- step5_assembly.psf\n",
" | +-- 001/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24527\n",
" | | +-- expl_2jlo_in2occ.po24527\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 002/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24528\n",
" | | +-- expl_2jlo_in2occ.po24528\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 003/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24529\n",
" | | +-- expl_2jlo_in2occ.po24529\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 004/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24530\n",
" | | +-- expl_2jlo_in2occ.po24530\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 005/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24531\n",
" | | +-- expl_2jlo_in2occ.po24531\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 006/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24532\n",
" | | +-- expl_2jlo_in2occ.po24532\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 007/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24533\n",
" | | +-- expl_2jlo_in2occ.po24533\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 008/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24534\n",
" | | +-- expl_2jlo_in2occ.po24534\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 009/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24535\n",
" | | +-- expl_2jlo_in2occ.po24535\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 010/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24536\n",
" | | +-- expl_2jlo_in2occ.po24536\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 011/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24537\n",
" | | +-- expl_2jlo_in2occ.po24537\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 012/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24538\n",
" | | +-- expl_2jlo_in2occ.po24538\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 013/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24539\n",
" | | +-- expl_2jlo_in2occ.po24539\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 014/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24540\n",
" | | +-- expl_2jlo_in2occ.po24540\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 015/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24541\n",
" | | +-- expl_2jlo_in2occ.po24541\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 016/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24542\n",
" | | +-- expl_2jlo_in2occ.po24542\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 017/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24543\n",
" | | +-- expl_2jlo_in2occ.po24543\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 018/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24544\n",
" | | +-- expl_2jlo_in2occ.po24544\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 019/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24545\n",
" | | +-- expl_2jlo_in2occ.po24545\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 020/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24546\n",
" | | +-- expl_2jlo_in2occ.po24546\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 021/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24547\n",
" | | +-- expl_2jlo_in2occ.po24547\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 022/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24548\n",
" | | +-- expl_2jlo_in2occ.po24548\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 023/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24549\n",
" | | +-- expl_2jlo_in2occ.po24549\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 024/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24550\n",
" | | +-- expl_2jlo_in2occ.po24550\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 025/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24551\n",
" | | +-- expl_2jlo_in2occ.po24551\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 026/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24552\n",
" | | +-- expl_2jlo_in2occ.po24552\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 027/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24553\n",
" | | +-- expl_2jlo_in2occ.po24553\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 028/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24554\n",
" | | +-- expl_2jlo_in2occ.po24554\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 029/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24555\n",
" | | +-- expl_2jlo_in2occ.po24555\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 030/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- expl_2jlo_in2occ.o24556\n",
" | | +-- expl_2jlo_in2occ.po24556\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 031/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 032/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 033/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 034/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 035/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 036/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 037/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 038/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 039/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 040/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 041/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 042/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 043/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 044/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 045/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 046/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 047/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 048/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 049/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 050/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- 2fs/\n",
" | | +-- go.sh\n",
" | | +-- 001/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24590\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24590\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 002/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24591\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24591\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 003/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24592\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24592\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 004/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24593\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24593\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 005/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24594\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24594\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 006/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24595\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24595\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 007/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24596\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24596\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 008/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24597\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24597\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 009/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24598\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24598\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 010/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.dcd.vel.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2fs_2jlo_in2occ.o24599\n",
" | | | +-- expl_2fs_2jlo_in2occ.po24599\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- template/\n",
" | | | | +-- checkfft.py\n",
" | | | | +-- checkfft.str\n",
" | | | | +-- crystal_image.str\n",
" | | | | +-- delscratch.sh\n",
" | | | | +-- in2occ_mhp1_dims.ge\n",
" | | | | +-- last_frame_0.crd\n",
" | | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | | +-- membrane_lipid_restraint.str\n",
" | | | | +-- membrane_lipid_restraint2.str\n",
" | | | | +-- mhp1_in2occ.inp\n",
" | | | | +-- occ_4d1b_full.crd\n",
" | | | | +-- old_occ.psf\n",
" | | | | +-- step3_size.str\n",
" | | | | +-- step5_assembly.psf\n",
" | | | | +-- step5_assembly.str\n",
" | | | | +-- step6.1_equilibration.str\n",
" | | | | +-- step7.2_boxstuff.str\n",
" | | | | +-- toppar.str\n",
" | | | | +-- toppar/\n",
" | | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | | +-- par_all36_carb.prm\n",
" | | | | +-- par_all36_cgenff.prm\n",
" | | | | +-- par_all36_lipid.prm\n",
" | | | | +-- par_all36_na.prm\n",
" | | | | +-- par_all36_prot.prm\n",
" | | | | +-- par_all36m_prot.prm\n",
" | | | | +-- radii_prot_na.str\n",
" | | | | +-- radius_gbsw.str\n",
" | | | | +-- tip216.crd\n",
" | | | | +-- top_all27_prot_na.rtf\n",
" | | | | +-- top_all36_carb.rtf\n",
" | | | | +-- top_all36_cgenff.rtf\n",
" | | | | +-- top_all36_lipid.rtf\n",
" | | | | +-- top_all36_na.rtf\n",
" | | | | +-- top_all36_prot.rtf\n",
" | | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | | +-- toppar_all36_carb_imlab.str\n",
" | | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | | +-- toppar_all36_lipid_lps.str\n",
" | | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | | +-- toppar_all36_lipid_model.str\n",
" | | | | +-- toppar_all36_lipid_prot.str\n",
" | | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | | +-- toppar_all36_prot_heme.str\n",
" | | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | | +-- toppar_all36_prot_retinol.str\n",
" | | | | +-- toppar_dum_noble_gases.str\n",
" | | | | +-- toppar_water_ions.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- template/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- incomplete/\n",
" | | +-- 001/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20179\n",
" | | | +-- expl_2jlo_in2occ.o20180\n",
" | | | +-- expl_2jlo_in2occ.o20181\n",
" | | | +-- expl_2jlo_in2occ.o20182\n",
" | | | +-- expl_2jlo_in2occ.po20179\n",
" | | | +-- expl_2jlo_in2occ.po20180\n",
" | | | +-- expl_2jlo_in2occ.po20181\n",
" | | | +-- expl_2jlo_in2occ.po20182\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- rst_mhp1_in2occ.inp\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 002/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20183\n",
" | | | +-- expl_2jlo_in2occ.o20184\n",
" | | | +-- expl_2jlo_in2occ.o20185\n",
" | | | +-- expl_2jlo_in2occ.o20186\n",
" | | | +-- expl_2jlo_in2occ.po20183\n",
" | | | +-- expl_2jlo_in2occ.po20184\n",
" | | | +-- expl_2jlo_in2occ.po20185\n",
" | | | +-- expl_2jlo_in2occ.po20186\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 003/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20187\n",
" | | | +-- expl_2jlo_in2occ.o20188\n",
" | | | +-- expl_2jlo_in2occ.o20189\n",
" | | | +-- expl_2jlo_in2occ.o20190\n",
" | | | +-- expl_2jlo_in2occ.po20187\n",
" | | | +-- expl_2jlo_in2occ.po20188\n",
" | | | +-- expl_2jlo_in2occ.po20189\n",
" | | | +-- expl_2jlo_in2occ.po20190\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 004/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20191\n",
" | | | +-- expl_2jlo_in2occ.o20192\n",
" | | | +-- expl_2jlo_in2occ.o20193\n",
" | | | +-- expl_2jlo_in2occ.o20194\n",
" | | | +-- expl_2jlo_in2occ.po20191\n",
" | | | +-- expl_2jlo_in2occ.po20192\n",
" | | | +-- expl_2jlo_in2occ.po20193\n",
" | | | +-- expl_2jlo_in2occ.po20194\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 005/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20195\n",
" | | | +-- expl_2jlo_in2occ.o20196\n",
" | | | +-- expl_2jlo_in2occ.o20197\n",
" | | | +-- expl_2jlo_in2occ.o20198\n",
" | | | +-- expl_2jlo_in2occ.po20195\n",
" | | | +-- expl_2jlo_in2occ.po20196\n",
" | | | +-- expl_2jlo_in2occ.po20197\n",
" | | | +-- expl_2jlo_in2occ.po20198\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 006/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20199\n",
" | | | +-- expl_2jlo_in2occ.o20200\n",
" | | | +-- expl_2jlo_in2occ.o20201\n",
" | | | +-- expl_2jlo_in2occ.o20202\n",
" | | | +-- expl_2jlo_in2occ.po20199\n",
" | | | +-- expl_2jlo_in2occ.po20200\n",
" | | | +-- expl_2jlo_in2occ.po20201\n",
" | | | +-- expl_2jlo_in2occ.po20202\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 007/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20203\n",
" | | | +-- expl_2jlo_in2occ.o20204\n",
" | | | +-- expl_2jlo_in2occ.o20205\n",
" | | | +-- expl_2jlo_in2occ.o20206\n",
" | | | +-- expl_2jlo_in2occ.po20203\n",
" | | | +-- expl_2jlo_in2occ.po20204\n",
" | | | +-- expl_2jlo_in2occ.po20205\n",
" | | | +-- expl_2jlo_in2occ.po20206\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 008/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20207\n",
" | | | +-- expl_2jlo_in2occ.o20208\n",
" | | | +-- expl_2jlo_in2occ.o20209\n",
" | | | +-- expl_2jlo_in2occ.o20210\n",
" | | | +-- expl_2jlo_in2occ.po20207\n",
" | | | +-- expl_2jlo_in2occ.po20208\n",
" | | | +-- expl_2jlo_in2occ.po20209\n",
" | | | +-- expl_2jlo_in2occ.po20210\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 009/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20211\n",
" | | | +-- expl_2jlo_in2occ.o20212\n",
" | | | +-- expl_2jlo_in2occ.o20213\n",
" | | | +-- expl_2jlo_in2occ.o20214\n",
" | | | +-- expl_2jlo_in2occ.po20211\n",
" | | | +-- expl_2jlo_in2occ.po20212\n",
" | | | +-- expl_2jlo_in2occ.po20213\n",
" | | | +-- expl_2jlo_in2occ.po20214\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 010/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o20215\n",
" | | | +-- expl_2jlo_in2occ.o20216\n",
" | | | +-- expl_2jlo_in2occ.o20217\n",
" | | | +-- expl_2jlo_in2occ.o20218\n",
" | | | +-- expl_2jlo_in2occ.po20215\n",
" | | | +-- expl_2jlo_in2occ.po20216\n",
" | | | +-- expl_2jlo_in2occ.po20217\n",
" | | | +-- expl_2jlo_in2occ.po20218\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 011/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21632\n",
" | | | +-- expl_2jlo_in2occ.o21633\n",
" | | | +-- expl_2jlo_in2occ.o21634\n",
" | | | +-- expl_2jlo_in2occ.o21635\n",
" | | | +-- expl_2jlo_in2occ.po21632\n",
" | | | +-- expl_2jlo_in2occ.po21633\n",
" | | | +-- expl_2jlo_in2occ.po21634\n",
" | | | +-- expl_2jlo_in2occ.po21635\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 012/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.bin.crd\n",
" | | | +-- dims_P1_test_1.crd\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21636\n",
" | | | +-- expl_2jlo_in2occ.o21637\n",
" | | | +-- expl_2jlo_in2occ.o21638\n",
" | | | +-- expl_2jlo_in2occ.o21639\n",
" | | | +-- expl_2jlo_in2occ.po21636\n",
" | | | +-- expl_2jlo_in2occ.po21637\n",
" | | | +-- expl_2jlo_in2occ.po21638\n",
" | | | +-- expl_2jlo_in2occ.po21639\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 013/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.bin.crd\n",
" | | | +-- dims_P1_4d1b_1.crd\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21640\n",
" | | | +-- expl_2jlo_in2occ.o21641\n",
" | | | +-- expl_2jlo_in2occ.o21642\n",
" | | | +-- expl_2jlo_in2occ.o21643\n",
" | | | +-- expl_2jlo_in2occ.po21640\n",
" | | | +-- expl_2jlo_in2occ.po21641\n",
" | | | +-- expl_2jlo_in2occ.po21642\n",
" | | | +-- expl_2jlo_in2occ.po21643\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 014/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.bin.crd\n",
" | | | +-- dims_P1_4d1b_1.crd\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21644\n",
" | | | +-- expl_2jlo_in2occ.o21645\n",
" | | | +-- expl_2jlo_in2occ.o21646\n",
" | | | +-- expl_2jlo_in2occ.o21647\n",
" | | | +-- expl_2jlo_in2occ.po21644\n",
" | | | +-- expl_2jlo_in2occ.po21645\n",
" | | | +-- expl_2jlo_in2occ.po21646\n",
" | | | +-- expl_2jlo_in2occ.po21647\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 015/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.bin.crd\n",
" | | | +-- dims_P1_4d1b_1.crd\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21648\n",
" | | | +-- expl_2jlo_in2occ.o21649\n",
" | | | +-- expl_2jlo_in2occ.o21650\n",
" | | | +-- expl_2jlo_in2occ.o21651\n",
" | | | +-- expl_2jlo_in2occ.po21648\n",
" | | | +-- expl_2jlo_in2occ.po21649\n",
" | | | +-- expl_2jlo_in2occ.po21650\n",
" | | | +-- expl_2jlo_in2occ.po21651\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 016/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21652\n",
" | | | +-- expl_2jlo_in2occ.o21653\n",
" | | | +-- expl_2jlo_in2occ.o21654\n",
" | | | +-- expl_2jlo_in2occ.o21655\n",
" | | | +-- expl_2jlo_in2occ.po21652\n",
" | | | +-- expl_2jlo_in2occ.po21653\n",
" | | | +-- expl_2jlo_in2occ.po21654\n",
" | | | +-- expl_2jlo_in2occ.po21655\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 017/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21656\n",
" | | | +-- expl_2jlo_in2occ.o21657\n",
" | | | +-- expl_2jlo_in2occ.o21658\n",
" | | | +-- expl_2jlo_in2occ.o21659\n",
" | | | +-- expl_2jlo_in2occ.po21656\n",
" | | | +-- expl_2jlo_in2occ.po21657\n",
" | | | +-- expl_2jlo_in2occ.po21658\n",
" | | | +-- expl_2jlo_in2occ.po21659\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 018/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21660\n",
" | | | +-- expl_2jlo_in2occ.o21661\n",
" | | | +-- expl_2jlo_in2occ.o21662\n",
" | | | +-- expl_2jlo_in2occ.o21663\n",
" | | | +-- expl_2jlo_in2occ.po21660\n",
" | | | +-- expl_2jlo_in2occ.po21661\n",
" | | | +-- expl_2jlo_in2occ.po21662\n",
" | | | +-- expl_2jlo_in2occ.po21663\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 019/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21664\n",
" | | | +-- expl_2jlo_in2occ.o21665\n",
" | | | +-- expl_2jlo_in2occ.o21666\n",
" | | | +-- expl_2jlo_in2occ.o21667\n",
" | | | +-- expl_2jlo_in2occ.po21664\n",
" | | | +-- expl_2jlo_in2occ.po21665\n",
" | | | +-- expl_2jlo_in2occ.po21666\n",
" | | | +-- expl_2jlo_in2occ.po21667\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 020/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o21668\n",
" | | | +-- expl_2jlo_in2occ.o21669\n",
" | | | +-- expl_2jlo_in2occ.o21670\n",
" | | | +-- expl_2jlo_in2occ.o21671\n",
" | | | +-- expl_2jlo_in2occ.po21668\n",
" | | | +-- expl_2jlo_in2occ.po21669\n",
" | | | +-- expl_2jlo_in2occ.po21670\n",
" | | | +-- expl_2jlo_in2occ.po21671\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 021/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22427\n",
" | | | +-- expl_2jlo_in2occ.o22428\n",
" | | | +-- expl_2jlo_in2occ.o22429\n",
" | | | +-- expl_2jlo_in2occ.o22430\n",
" | | | +-- expl_2jlo_in2occ.o22431\n",
" | | | +-- expl_2jlo_in2occ.o22432\n",
" | | | +-- expl_2jlo_in2occ.o22433\n",
" | | | +-- expl_2jlo_in2occ.o22434\n",
" | | | +-- expl_2jlo_in2occ.po22427\n",
" | | | +-- expl_2jlo_in2occ.po22428\n",
" | | | +-- expl_2jlo_in2occ.po22429\n",
" | | | +-- expl_2jlo_in2occ.po22430\n",
" | | | +-- expl_2jlo_in2occ.po22431\n",
" | | | +-- expl_2jlo_in2occ.po22432\n",
" | | | +-- expl_2jlo_in2occ.po22433\n",
" | | | +-- expl_2jlo_in2occ.po22434\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 022/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22435\n",
" | | | +-- expl_2jlo_in2occ.o22436\n",
" | | | +-- expl_2jlo_in2occ.o22437\n",
" | | | +-- expl_2jlo_in2occ.o22438\n",
" | | | +-- expl_2jlo_in2occ.o22439\n",
" | | | +-- expl_2jlo_in2occ.o22440\n",
" | | | +-- expl_2jlo_in2occ.o22441\n",
" | | | +-- expl_2jlo_in2occ.o22442\n",
" | | | +-- expl_2jlo_in2occ.po22435\n",
" | | | +-- expl_2jlo_in2occ.po22436\n",
" | | | +-- expl_2jlo_in2occ.po22437\n",
" | | | +-- expl_2jlo_in2occ.po22438\n",
" | | | +-- expl_2jlo_in2occ.po22439\n",
" | | | +-- expl_2jlo_in2occ.po22440\n",
" | | | +-- expl_2jlo_in2occ.po22441\n",
" | | | +-- expl_2jlo_in2occ.po22442\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 023/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22443\n",
" | | | +-- expl_2jlo_in2occ.o22444\n",
" | | | +-- expl_2jlo_in2occ.o22445\n",
" | | | +-- expl_2jlo_in2occ.o22446\n",
" | | | +-- expl_2jlo_in2occ.o22447\n",
" | | | +-- expl_2jlo_in2occ.o22448\n",
" | | | +-- expl_2jlo_in2occ.o22449\n",
" | | | +-- expl_2jlo_in2occ.o22450\n",
" | | | +-- expl_2jlo_in2occ.po22443\n",
" | | | +-- expl_2jlo_in2occ.po22444\n",
" | | | +-- expl_2jlo_in2occ.po22445\n",
" | | | +-- expl_2jlo_in2occ.po22446\n",
" | | | +-- expl_2jlo_in2occ.po22447\n",
" | | | +-- expl_2jlo_in2occ.po22448\n",
" | | | +-- expl_2jlo_in2occ.po22449\n",
" | | | +-- expl_2jlo_in2occ.po22450\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 024/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22451\n",
" | | | +-- expl_2jlo_in2occ.o22452\n",
" | | | +-- expl_2jlo_in2occ.o22453\n",
" | | | +-- expl_2jlo_in2occ.o22454\n",
" | | | +-- expl_2jlo_in2occ.o22455\n",
" | | | +-- expl_2jlo_in2occ.o22456\n",
" | | | +-- expl_2jlo_in2occ.o22457\n",
" | | | +-- expl_2jlo_in2occ.o22458\n",
" | | | +-- expl_2jlo_in2occ.po22451\n",
" | | | +-- expl_2jlo_in2occ.po22452\n",
" | | | +-- expl_2jlo_in2occ.po22453\n",
" | | | +-- expl_2jlo_in2occ.po22454\n",
" | | | +-- expl_2jlo_in2occ.po22455\n",
" | | | +-- expl_2jlo_in2occ.po22456\n",
" | | | +-- expl_2jlo_in2occ.po22457\n",
" | | | +-- expl_2jlo_in2occ.po22458\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 025/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22459\n",
" | | | +-- expl_2jlo_in2occ.o22460\n",
" | | | +-- expl_2jlo_in2occ.o22461\n",
" | | | +-- expl_2jlo_in2occ.o22462\n",
" | | | +-- expl_2jlo_in2occ.o22463\n",
" | | | +-- expl_2jlo_in2occ.o22464\n",
" | | | +-- expl_2jlo_in2occ.o22465\n",
" | | | +-- expl_2jlo_in2occ.o22466\n",
" | | | +-- expl_2jlo_in2occ.po22459\n",
" | | | +-- expl_2jlo_in2occ.po22460\n",
" | | | +-- expl_2jlo_in2occ.po22461\n",
" | | | +-- expl_2jlo_in2occ.po22462\n",
" | | | +-- expl_2jlo_in2occ.po22463\n",
" | | | +-- expl_2jlo_in2occ.po22464\n",
" | | | +-- expl_2jlo_in2occ.po22465\n",
" | | | +-- expl_2jlo_in2occ.po22466\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 026/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22467\n",
" | | | +-- expl_2jlo_in2occ.o22468\n",
" | | | +-- expl_2jlo_in2occ.o22469\n",
" | | | +-- expl_2jlo_in2occ.o22470\n",
" | | | +-- expl_2jlo_in2occ.o22471\n",
" | | | +-- expl_2jlo_in2occ.o22472\n",
" | | | +-- expl_2jlo_in2occ.o22473\n",
" | | | +-- expl_2jlo_in2occ.o22474\n",
" | | | +-- expl_2jlo_in2occ.po22467\n",
" | | | +-- expl_2jlo_in2occ.po22468\n",
" | | | +-- expl_2jlo_in2occ.po22469\n",
" | | | +-- expl_2jlo_in2occ.po22470\n",
" | | | +-- expl_2jlo_in2occ.po22471\n",
" | | | +-- expl_2jlo_in2occ.po22472\n",
" | | | +-- expl_2jlo_in2occ.po22473\n",
" | | | +-- expl_2jlo_in2occ.po22474\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 027/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22475\n",
" | | | +-- expl_2jlo_in2occ.o22476\n",
" | | | +-- expl_2jlo_in2occ.o22477\n",
" | | | +-- expl_2jlo_in2occ.o22478\n",
" | | | +-- expl_2jlo_in2occ.o22479\n",
" | | | +-- expl_2jlo_in2occ.o22480\n",
" | | | +-- expl_2jlo_in2occ.o22481\n",
" | | | +-- expl_2jlo_in2occ.o22482\n",
" | | | +-- expl_2jlo_in2occ.po22475\n",
" | | | +-- expl_2jlo_in2occ.po22476\n",
" | | | +-- expl_2jlo_in2occ.po22477\n",
" | | | +-- expl_2jlo_in2occ.po22478\n",
" | | | +-- expl_2jlo_in2occ.po22479\n",
" | | | +-- expl_2jlo_in2occ.po22480\n",
" | | | +-- expl_2jlo_in2occ.po22481\n",
" | | | +-- expl_2jlo_in2occ.po22482\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 028/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22483\n",
" | | | +-- expl_2jlo_in2occ.o22484\n",
" | | | +-- expl_2jlo_in2occ.o22485\n",
" | | | +-- expl_2jlo_in2occ.o22486\n",
" | | | +-- expl_2jlo_in2occ.o22487\n",
" | | | +-- expl_2jlo_in2occ.o22488\n",
" | | | +-- expl_2jlo_in2occ.o22489\n",
" | | | +-- expl_2jlo_in2occ.o22490\n",
" | | | +-- expl_2jlo_in2occ.po22483\n",
" | | | +-- expl_2jlo_in2occ.po22484\n",
" | | | +-- expl_2jlo_in2occ.po22485\n",
" | | | +-- expl_2jlo_in2occ.po22486\n",
" | | | +-- expl_2jlo_in2occ.po22487\n",
" | | | +-- expl_2jlo_in2occ.po22488\n",
" | | | +-- expl_2jlo_in2occ.po22489\n",
" | | | +-- expl_2jlo_in2occ.po22490\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 029/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22491\n",
" | | | +-- expl_2jlo_in2occ.o22492\n",
" | | | +-- expl_2jlo_in2occ.o22493\n",
" | | | +-- expl_2jlo_in2occ.o22494\n",
" | | | +-- expl_2jlo_in2occ.o22495\n",
" | | | +-- expl_2jlo_in2occ.o22496\n",
" | | | +-- expl_2jlo_in2occ.o22497\n",
" | | | +-- expl_2jlo_in2occ.o22498\n",
" | | | +-- expl_2jlo_in2occ.po22491\n",
" | | | +-- expl_2jlo_in2occ.po22492\n",
" | | | +-- expl_2jlo_in2occ.po22493\n",
" | | | +-- expl_2jlo_in2occ.po22494\n",
" | | | +-- expl_2jlo_in2occ.po22495\n",
" | | | +-- expl_2jlo_in2occ.po22496\n",
" | | | +-- expl_2jlo_in2occ.po22497\n",
" | | | +-- expl_2jlo_in2occ.po22498\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 030/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_4d1b_1.dcd\n",
" | | | +-- dims_P1_4d1b_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o22499\n",
" | | | +-- expl_2jlo_in2occ.o22500\n",
" | | | +-- expl_2jlo_in2occ.o22501\n",
" | | | +-- expl_2jlo_in2occ.o22502\n",
" | | | +-- expl_2jlo_in2occ.o22503\n",
" | | | +-- expl_2jlo_in2occ.o22504\n",
" | | | +-- expl_2jlo_in2occ.o22505\n",
" | | | +-- expl_2jlo_in2occ.o22506\n",
" | | | +-- expl_2jlo_in2occ.po22499\n",
" | | | +-- expl_2jlo_in2occ.po22500\n",
" | | | +-- expl_2jlo_in2occ.po22501\n",
" | | | +-- expl_2jlo_in2occ.po22502\n",
" | | | +-- expl_2jlo_in2occ.po22503\n",
" | | | +-- expl_2jlo_in2occ.po22504\n",
" | | | +-- expl_2jlo_in2occ.po22505\n",
" | | | +-- expl_2jlo_in2occ.po22506\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 031/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24328\n",
" | | | +-- expl_2jlo_in2occ.po24328\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 032/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24329\n",
" | | | +-- expl_2jlo_in2occ.po24329\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 033/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24330\n",
" | | | +-- expl_2jlo_in2occ.po24330\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 034/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24331\n",
" | | | +-- expl_2jlo_in2occ.po24331\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 035/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24332\n",
" | | | +-- expl_2jlo_in2occ.po24332\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 036/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24333\n",
" | | | +-- expl_2jlo_in2occ.po24333\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 037/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24334\n",
" | | | +-- expl_2jlo_in2occ.po24334\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 038/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24335\n",
" | | | +-- expl_2jlo_in2occ.po24335\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 039/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24336\n",
" | | | +-- expl_2jlo_in2occ.po24336\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- 040/\n",
" | | | +-- checkfft.py\n",
" | | | +-- checkfft.str\n",
" | | | +-- crystal_image.str\n",
" | | | +-- delscratch.sh\n",
" | | | +-- dims_P1_test_1.dcd\n",
" | | | +-- dims_P1_test_1.rst\n",
" | | | +-- expl_2jlo_in2occ.o24337\n",
" | | | +-- expl_2jlo_in2occ.po24337\n",
" | | | +-- in2occ_mhp1_dims.ge\n",
" | | | +-- last_frame_0.crd\n",
" | | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | | +-- membrane_lipid_restraint.str\n",
" | | | +-- membrane_lipid_restraint2.str\n",
" | | | +-- mhp1_in2occ.inp\n",
" | | | +-- mhp1_in2occ.out.log\n",
" | | | +-- occ_4d1b_full.crd\n",
" | | | +-- old_occ.psf\n",
" | | | +-- record.txt\n",
" | | | +-- step3_size.str\n",
" | | | +-- step5_assembly.psf\n",
" | | | +-- step5_assembly.str\n",
" | | | +-- step6.1_equilibration.str\n",
" | | | +-- step7.2_boxstuff.str\n",
" | | | +-- toppar.str\n",
" | | | +-- toppar/\n",
" | | | +-- par_all27_prot_na_gbsw.prm\n",
" | | | +-- par_all36_carb.prm\n",
" | | | +-- par_all36_cgenff.prm\n",
" | | | +-- par_all36_lipid.prm\n",
" | | | +-- par_all36_na.prm\n",
" | | | +-- par_all36_prot.prm\n",
" | | | +-- par_all36m_prot.prm\n",
" | | | +-- radii_prot_na.str\n",
" | | | +-- radius_gbsw.str\n",
" | | | +-- tip216.crd\n",
" | | | +-- top_all27_prot_na.rtf\n",
" | | | +-- top_all36_carb.rtf\n",
" | | | +-- top_all36_cgenff.rtf\n",
" | | | +-- top_all36_lipid.rtf\n",
" | | | +-- top_all36_na.rtf\n",
" | | | +-- top_all36_prot.rtf\n",
" | | | +-- toppar_all36_carb_glycolipid.str\n",
" | | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | | +-- toppar_all36_carb_imlab.str\n",
" | | | +-- toppar_all36_lipid_bacterial.str\n",
" | | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | | +-- toppar_all36_lipid_detergent.str\n",
" | | | +-- toppar_all36_lipid_hmmm.str\n",
" | | | +-- toppar_all36_lipid_inositol.str\n",
" | | | +-- toppar_all36_lipid_lps.str\n",
" | | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | | +-- toppar_all36_lipid_model.str\n",
" | | | +-- toppar_all36_lipid_prot.str\n",
" | | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | | +-- toppar_all36_lipid_sphingo.str\n",
" | | | +-- toppar_all36_lipid_yeast.str\n",
" | | | +-- toppar_all36_na_nad_ppi.str\n",
" | | | +-- toppar_all36_na_rna_modified.str\n",
" | | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | | +-- toppar_all36_prot_heme.str\n",
" | | | +-- toppar_all36_prot_na_combined.str\n",
" | | | +-- toppar_all36_prot_retinol.str\n",
" | | | +-- toppar_dum_noble_gases.str\n",
" | | | +-- toppar_water_ions.str\n",
" | | +-- restart_test/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- dims_P1_test_1.rst\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- restart_in20cc_mhp1_dims.ge\n",
" | | +-- restart_mhp1_in2occ.inp\n",
" | | +-- rst_mhp1_in2occ.inp\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- rst_test/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- dims_P1_test_1.dcd\n",
" | | +-- expl_2jlo_in2occ.o20179\n",
" | | +-- expl_2jlo_in2occ.o20180\n",
" | | +-- expl_2jlo_in2occ.o20181\n",
" | | +-- expl_2jlo_in2occ.o20182\n",
" | | +-- expl_2jlo_in2occ.po20179\n",
" | | +-- expl_2jlo_in2occ.po20180\n",
" | | +-- expl_2jlo_in2occ.po20181\n",
" | | +-- expl_2jlo_in2occ.po20182\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- last_frame_0.rst\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- mhp1_in2occ.out.log\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- record.txt\n",
" | | +-- rst_mhp1_in2occ.inp\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- test.log\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- targ_check/\n",
" | | +-- 2jln_r10_g470_c22.psf\n",
" | | +-- 2jlo_impl_mini_targ_protein.pdb\n",
" | | +-- 4d1b (2).pdb\n",
" | | +-- 4d1b_targ_protein.pdb\n",
" | | +-- mhp1_occ_mini.crd\n",
" | | +-- mhp1_occ_mini.pdb\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- occ_4d1b_full.pdb\n",
" | | +-- step5_assembly.psf\n",
" | +-- template/\n",
" | | +-- checkfft.py\n",
" | | +-- checkfft.str\n",
" | | +-- crystal_image.str\n",
" | | +-- delscratch.sh\n",
" | | +-- in2occ_mhp1_dims.ge\n",
" | | +-- last_frame_0.crd\n",
" | | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | | +-- membrane_lipid_restraint.str\n",
" | | +-- membrane_lipid_restraint2.str\n",
" | | +-- mhp1_in2occ.inp\n",
" | | +-- occ_4d1b_full.crd\n",
" | | +-- old_occ.psf\n",
" | | +-- step3_size.str\n",
" | | +-- step5_assembly.psf\n",
" | | +-- step5_assembly.str\n",
" | | +-- step6.1_equilibration.str\n",
" | | +-- step7.2_boxstuff.str\n",
" | | +-- toppar.str\n",
" | | +-- toppar/\n",
" | | +-- par_all27_prot_na_gbsw.prm\n",
" | | +-- par_all36_carb.prm\n",
" | | +-- par_all36_cgenff.prm\n",
" | | +-- par_all36_lipid.prm\n",
" | | +-- par_all36_na.prm\n",
" | | +-- par_all36_prot.prm\n",
" | | +-- par_all36m_prot.prm\n",
" | | +-- radii_prot_na.str\n",
" | | +-- radius_gbsw.str\n",
" | | +-- tip216.crd\n",
" | | +-- top_all27_prot_na.rtf\n",
" | | +-- top_all36_carb.rtf\n",
" | | +-- top_all36_cgenff.rtf\n",
" | | +-- top_all36_lipid.rtf\n",
" | | +-- top_all36_na.rtf\n",
" | | +-- top_all36_prot.rtf\n",
" | | +-- toppar_all36_carb_glycolipid.str\n",
" | | +-- toppar_all36_carb_glycopeptide.str\n",
" | | +-- toppar_all36_carb_imlab.str\n",
" | | +-- toppar_all36_lipid_bacterial.str\n",
" | | +-- toppar_all36_lipid_cardiolipin.str\n",
" | | +-- toppar_all36_lipid_cholesterol.str\n",
" | | +-- toppar_all36_lipid_detergent.str\n",
" | | +-- toppar_all36_lipid_hmmm.str\n",
" | | +-- toppar_all36_lipid_inositol.str\n",
" | | +-- toppar_all36_lipid_lps.str\n",
" | | +-- toppar_all36_lipid_miscellaneous.str\n",
" | | +-- toppar_all36_lipid_model.str\n",
" | | +-- toppar_all36_lipid_prot.str\n",
" | | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | | +-- toppar_all36_lipid_sphingo.str\n",
" | | +-- toppar_all36_lipid_yeast.str\n",
" | | +-- toppar_all36_na_nad_ppi.str\n",
" | | +-- toppar_all36_na_rna_modified.str\n",
" | | +-- toppar_all36_prot_d_aminoacids.str\n",
" | | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | | +-- toppar_all36_prot_heme.str\n",
" | | +-- toppar_all36_prot_na_combined.str\n",
" | | +-- toppar_all36_prot_retinol.str\n",
" | | +-- toppar_dum_noble_gases.str\n",
" | | +-- toppar_water_ions.str\n",
" | +-- test/\n",
" | +-- checkfft.py\n",
" | +-- checkfft.str\n",
" | +-- crystal_image.str\n",
" | +-- dims_P1_test_1.dcd\n",
" | +-- dims_P1_test_1.rst\n",
" | +-- in2occ_mhp1_dims.ge\n",
" | +-- last_frame_0.crd\n",
" | +-- membrane_lipid_restraint.charmm_openmm.str\n",
" | +-- membrane_lipid_restraint.str\n",
" | +-- membrane_lipid_restraint2.str\n",
" | +-- mhp1_in2occ.inp\n",
" | +-- occ_4d1b_full.crd\n",
" | +-- old_occ.psf\n",
" | +-- step3_size.str\n",
" | +-- step5_assembly.psf\n",
" | +-- step5_assembly.str\n",
" | +-- step6.1_equilibration.str\n",
" | +-- step7.2_boxstuff.str\n",
" | +-- test.log\n",
" | +-- toppar.str\n",
" | +-- toppar/\n",
" | +-- par_all27_prot_na_gbsw.prm\n",
" | +-- par_all36_carb.prm\n",
" | +-- par_all36_cgenff.prm\n",
" | +-- par_all36_lipid.prm\n",
" | +-- par_all36_na.prm\n",
" | +-- par_all36_prot.prm\n",
" | +-- par_all36m_prot.prm\n",
" | +-- radii_prot_na.str\n",
" | +-- radius_gbsw.str\n",
" | +-- tip216.crd\n",
" | +-- top_all27_prot_na.rtf\n",
" | +-- top_all36_carb.rtf\n",
" | +-- top_all36_cgenff.rtf\n",
" | +-- top_all36_lipid.rtf\n",
" | +-- top_all36_na.rtf\n",
" | +-- top_all36_prot.rtf\n",
" | +-- toppar_all36_carb_glycolipid.str\n",
" | +-- toppar_all36_carb_glycopeptide.str\n",
" | +-- toppar_all36_carb_imlab.str\n",
" | +-- toppar_all36_lipid_bacterial.str\n",
" | +-- toppar_all36_lipid_cardiolipin.str\n",
" | +-- toppar_all36_lipid_cholesterol.str\n",
" | +-- toppar_all36_lipid_detergent.str\n",
" | +-- toppar_all36_lipid_hmmm.str\n",
" | +-- toppar_all36_lipid_inositol.str\n",
" | +-- toppar_all36_lipid_lps.str\n",
" | +-- toppar_all36_lipid_miscellaneous.str\n",
" | +-- toppar_all36_lipid_model.str\n",
" | +-- toppar_all36_lipid_prot.str\n",
" | +-- toppar_all36_lipid_pyrophosphate.str\n",
" | +-- toppar_all36_lipid_sphingo.str\n",
" | +-- toppar_all36_lipid_yeast.str\n",
" | +-- toppar_all36_na_nad_ppi.str\n",
" | +-- toppar_all36_na_rna_modified.str\n",
" | +-- toppar_all36_prot_d_aminoacids.str\n",
" | +-- toppar_all36_prot_fluoro_alkanes.str\n",
" | +-- toppar_all36_prot_heme.str\n",
" | +-- toppar_all36_prot_na_combined.str\n",
" | +-- toppar_all36_prot_retinol.str\n",
" | +-- toppar_dum_noble_gases.str\n",
" | +-- toppar_water_ions.str\n",
" +-- P21/\n",
" +-- 2jlo/\n",
" +-- 4d1b/\n"
]
}
],
"source": [
"root.draw()"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"['run/P1/2jlo/', 'run/P1/4d1b/', 'run/P21/2jlo/', 'run/P21/4d1b/']"
]
},
"execution_count": 5,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"root.trees().children().relpaths"
]
},
{
"cell_type": "code",
"execution_count": 35,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"for i in {031..050}\n",
"do\n",
"cd ${i}\n",
"qsub in2occ_mhp1_dims.ge\n",
"cd /nfs/homes3/tcolburn/Projects/Beckstein/Mhp1/in-house_sims/dims/explicit_solvent/run/P1/4d1b\n",
"done\n",
"\n",
"\n"
]
}
],
"source": [
"print(root['P1/4d1b'].leaves()['go.sh'][0].read())"
]
},
{
"cell_type": "code",
"execution_count": 40,
"metadata": {},
"outputs": [],
"source": [
"s4d1b = root['P1/4d1b'].trees()"
]
},
{
"cell_type": "code",
"execution_count": 51,
"metadata": {},
"outputs": [],
"source": [
"sims = s4d1b.globfilter('0[0-9][0-9]')"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Let's make a Treant out of each of these so they are easy to grab later"
]
},
{
"cell_type": "code",
"execution_count": 56,
"metadata": {},
"outputs": [],
"source": [
"sims = dtr.Bundle(sims.map(dtr.Treant))"
]
},
{
"cell_type": "code",
"execution_count": 59,
"metadata": {},
"outputs": [],
"source": [
"sims.categories['structure'] = '4d1b'"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"sims.categories['']"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"sims.loc"
]
},
{
"cell_type": "code",
"execution_count": 63,
"metadata": {},
"outputs": [],
"source": [
"result = set(sims.loc['mhp1_in2occ.inp'].map(lambda x: x.read()))"
]
},
{
"cell_type": "code",
"execution_count": 66,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"1"
]
},
"execution_count": 66,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"len(result)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"All these files are the same; no parameter differences."
]
},
{
"cell_type": "code",
"execution_count": 67,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"1"
]
},
"execution_count": 67,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"len(set(sims.loc['last_frame_0.crd'].map(lambda x: x.read())))"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Random seed was set in submission script; each simulation is identical but with a different seed.\n",
"\n",
"Each simulation used `4d1b` as the target structure, which is an occluded state. The starting structure is presumably an unpublished inward-facing state."
]
},
{
"cell_type": "code",
"execution_count": 75,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"['run/P1/4d1b/001/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/001/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/002/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/002/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/003/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/003/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/004/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/004/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/005/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/005/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/006/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/006/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/007/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/007/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/008/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/008/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/009/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/009/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/010/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/010/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/011/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/011/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/012/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/012/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/013/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/013/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/014/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/014/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/015/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/015/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/016/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/016/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/017/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/017/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/018/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/018/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/019/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/019/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/020/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/020/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/021/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/021/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/022/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/022/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/023/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/023/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/024/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/024/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/025/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/025/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/026/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/026/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/027/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/027/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/028/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/028/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/029/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/029/dims_P1_test_1.dcd.vel.dcd',\n",
" 'run/P1/4d1b/030/dims_P1_test_1.dcd',\n",
" 'run/P1/4d1b/030/dims_P1_test_1.dcd.vel.dcd']"
]
},
"execution_count": 75,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"sims.glob('*.dcd').relpaths"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Only 30 simulations have trajectories..."
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Let's get RMSD against target structure with time for each of these!"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## RMSD with time"
]
},
{
"cell_type": "code",
"execution_count": 129,
"metadata": {},
"outputs": [],
"source": [
"from MDAnalysis.analysis import align"
]
},
{
"cell_type": "code",
"execution_count": 79,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<View(['checkfft.py', 'checkfft.str', 'crystal_image.str', 'delscratch.sh', 'dims_P1_test_1.dcd', 'dims_P1_test_1.dcd.vel.dcd', 'dims_P1_test_1.rst', 'expl_2jlo_in2occ.o24527', 'expl_2jlo_in2occ.po24527', 'in2occ_mhp1_dims.ge', 'last_frame_0.crd', 'membrane_lipid_restraint.charmm_openmm.str', 'membrane_lipid_restraint.str', 'membrane_lipid_restraint2.str', 'mhp1_in2occ.inp', 'mhp1_in2occ.out.log', 'occ_4d1b_full.crd', 'old_occ.psf', 'record.txt', 'step3_size.str', 'step5_assembly.psf', 'step5_assembly.str', 'step6.1_equilibration.str', 'step7.2_boxstuff.str', 'toppar.str'])>"
]
},
"execution_count": 79,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"sims[0].leaves()"
]
},
{
"cell_type": "code",
"execution_count": 81,
"metadata": {},
"outputs": [],
"source": [
"u = mda.Universe(sims[0]['last_frame_0.crd'].relpath, \n",
" sims[0]['dims_P1_test_1.dcd'].relpath)"
]
},
{
"cell_type": "code",
"execution_count": 84,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<Universe with 79012 atoms>"
]
},
"execution_count": 84,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"u"
]
},
{
"cell_type": "code",
"execution_count": 87,
"metadata": {},
"outputs": [],
"source": [
"cas = u.select_atoms('protein and name CA')"
]
},
{
"cell_type": "code",
"execution_count": 88,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<AtomGroup with 456 atoms>"
]
},
"execution_count": 88,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"cas"
]
},
{
"cell_type": "code",
"execution_count": 100,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<View(['checkfft.py', 'checkfft.str', 'crystal_image.str', 'delscratch.sh', 'in2occ_mhp1_dims.ge', 'last_frame_0.crd', 'membrane_lipid_restraint.charmm_openmm.str', 'membrane_lipid_restraint.str', 'membrane_lipid_restraint2.str', 'mhp1_in2occ.inp', 'occ_4d1b_full.crd', 'old_occ.psf', 'step3_size.str', 'step5_assembly.psf', 'step5_assembly.str', 'step6.1_equilibration.str', 'step7.2_boxstuff.str', 'toppar.str'])>"
]
},
"execution_count": 100,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"root['P1/4d1b/']['template'].leaves()"
]
},
{
"cell_type": "code",
"execution_count": 104,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"* FRAME 0 FROM step7.2_nvt_feb2.crd\n",
"*\n",
"79012\n",
" 1 1 SER N -6.78900 19.19900 -24.71800 PROA 11 0.00000\n",
" 2 1 SER HT1 -7.37302 19.31779 -23.86570 PROA 11 0.00000\n",
" 3 1 SER HT2 -7.39220 19.26075 -25.56295 PROA 11 0.00000\n",
" 4 1 SER HT3 -6.06837 19.94810 -24.75162 PROA 11 0.00000\n",
" 5 1 SER CA -6.13400 17.89500 -24.68200 PROA 11 0.00000\n",
" 6 1 SER HA -6.90370 17.13834 -24.64786 PROA 11 0.00000\n",
" 7 1 SER CB -5.25300 17.70800 -25.91800 PROA 11 0.00000\n",
" 8 1 SER HB1 -4.45359 18.47942 -25.92315 PROA 11 0.00000\n",
" 9 1 SER HB2 -5.87307 17.81177 -26.83392 PROA 11 0.00000\n",
" 10 1 SER OG -4.64500 16.42900 -25.92800 PROA 11 0.00000\n",
" 11 1 SER HG1 -3.89343 16.49792 -26.52129 PROA 11 0.00000\n",
" 12 1 SER C -5.30700 17.73500 -23.40800 PROA 11 0.00000\n",
" 13 1 SER O -4.59300 18.64900 -22.99800 PROA 11 0.00000\n",
" 14 2 LEU N -5.41500 1\n"
]
}
],
"source": [
"print(sims[0]['occ_4d1b_full.crd'].read(1000))"
]
},
{
"cell_type": "code",
"execution_count": 105,
"metadata": {},
"outputs": [],
"source": [
"ref_u = mda.Universe(sims[0]['occ_4d1b_full.crd'].relpath)"
]
},
{
"cell_type": "code",
"execution_count": 106,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<Universe with 79012 atoms>"
]
},
"execution_count": 106,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"ref_u"
]
},
{
"cell_type": "code",
"execution_count": 107,
"metadata": {},
"outputs": [],
"source": [
"ref_cas = ref_u.select_atoms('protein and name CA')"
]
},
{
"cell_type": "code",
"execution_count": 108,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<AtomGroup with 456 atoms>"
]
},
"execution_count": 108,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"ref_cas"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": 134,
"metadata": {},
"outputs": [],
"source": [
"aln = align.AlignTraj(u, ref_u, select=\"protein and name CA\")"
]
},
{
"cell_type": "code",
"execution_count": 136,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<MDAnalysis.analysis.align.AlignTraj at 0x7f68516eccc0>"
]
},
"execution_count": 136,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"aln.run()"
]
},
{
"cell_type": "code",
"execution_count": 144,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"array([2.9170595 , 2.89309799, 2.86666387, 2.84668501, 2.81645028,\n",
" 2.7967332 , 2.79369337, 2.77619702, 2.75285488, 2.74628915,\n",
" 2.73389926, 2.72722791, 2.69186456, 2.6831273 , 2.66867784,\n",
" 2.64583328, 2.63934552, 2.62607268, 2.60665144, 2.59170253,\n",
" 2.59333709, 2.57497061, 2.57479612, 2.55387625, 2.52547152,\n",
" 2.50545692, 2.48913199, 2.4751657 , 2.46742271, 2.46022031,\n",
" 2.44679316, 2.42901071, 2.4184141 , 2.40371944, 2.40085372,\n",
" 2.40222477, 2.37872779, 2.3620488 , 2.35314701, 2.33773366,\n",
" 2.34143287, 2.32199296, 2.31409791, 2.31116626, 2.30871223,\n",
" 2.29585355, 2.28902591, 2.28001044, 2.27595725, 2.25932687,\n",
" 2.26189071, 2.25187678, 2.25310357, 2.23485053, 2.21790315,\n",
" 2.22009953, 2.20871866, 2.20769814, 2.19013344, 2.17357812,\n",
" 2.16894277, 2.15968063, 2.13667636, 2.14533474, 2.13077898,\n",
" 2.12543073, 2.11598821, 2.10139196, 2.09627034, 2.09468746,\n",
" 2.09303289, 2.08888031, 2.08234395, 2.07308091, 2.06525981,\n",
" 2.05490112, 2.0465197 , 2.03492546, 2.0223385 , 2.01212438,\n",
" 2.00241133, 1.99192028, 1.98841245, 1.97493389, 1.98654367,\n",
" 1.97082598, 1.96818797, 1.96406897, 1.95587437, 1.94482374,\n",
" 1.92812709, 1.93196573, 1.92292547, 1.92238072, 1.90390848,\n",
" 1.89178257, 1.88365385, 1.86909846, 1.87630435, 1.87007725,\n",
" 1.86738751, 1.86330694, 1.8698297 , 1.85565371, 1.85991615,\n",
" 1.85684364, 1.84798051, 1.85899236, 1.84039621, 1.84189524,\n",
" 1.82589311, 1.82947442, 1.81680631, 1.82853226, 1.80260096,\n",
" 1.79498735, 1.79728121, 1.78161381, 1.78379582, 1.78853494,\n",
" 1.78694336, 1.77302577, 1.7730987 , 1.76750374, 1.76822904,\n",
" 1.76378668, 1.76508322, 1.75531914, 1.74782364, 1.7449397 ,\n",
" 1.72623884, 1.72651128, 1.72530567, 1.71804847, 1.71136338,\n",
" 1.71428869, 1.69184594, 1.68679171, 1.67876244, 1.67210272,\n",
" 1.67504383, 1.65975144, 1.65727031, 1.65896534, 1.65130616,\n",
" 1.64799497, 1.64194103, 1.64121286, 1.63849729, 1.63332543,\n",
" 1.63595909, 1.62870017, 1.62536525, 1.62521703, 1.62125884,\n",
" 1.61926898, 1.61532058, 1.61284927, 1.59235451, 1.59406769,\n",
" 1.58894129, 1.57900306, 1.57185178, 1.564488 , 1.57244966,\n",
" 1.55171649, 1.5444942 , 1.53445293, 1.53597503, 1.53321484,\n",
" 1.52948526, 1.53375515, 1.53419085, 1.5223406 , 1.52471016,\n",
" 1.51755989, 1.50801461, 1.50811825, 1.50446579, 1.50773091,\n",
" 1.50052524, 1.49844178, 1.49031366, 1.48831449, 1.48346228,\n",
" 1.47310497, 1.46849709, 1.47265413, 1.46909908, 1.4638447 ,\n",
" 1.45797424, 1.45512555, 1.45561983, 1.45501446, 1.42463988,\n",
" 1.43051536, 1.43243287, 1.42837785, 1.42476526, 1.41801635,\n",
" 1.42908493, 1.42923802, 1.42176496, 1.42400087, 1.42536136,\n",
" 1.42419441, 1.42070874, 1.42714438, 1.43221588, 1.42649916,\n",
" 1.42635945, 1.4128427 , 1.41877885, 1.42049304, 1.43060522,\n",
" 1.40821444, 1.39991232, 1.39708225, 1.38497957, 1.3894928 ,\n",
" 1.38566945, 1.38236013, 1.38284253, 1.37890142, 1.36675559,\n",
" 1.3632706 , 1.36470481, 1.3605821 , 1.35940242, 1.3488385 ,\n",
" 1.36647351, 1.35636153, 1.35088229, 1.36141919, 1.34279346,\n",
" 1.35326287, 1.33144338, 1.34008797, 1.34184395, 1.33529473,\n",
" 1.34598098, 1.33757063, 1.32894573, 1.31258679, 1.32110383,\n",
" 1.31213905, 1.30528184, 1.29467733, 1.28906188, 1.30062604,\n",
" 1.29605548, 1.28489074, 1.28139973, 1.28788047, 1.28887852,\n",
" 1.27782627, 1.28586082, 1.27548896, 1.27933902, 1.26439966,\n",
" 1.2597722 , 1.27356952, 1.26726817, 1.26347565, 1.24978109,\n",
" 1.25651374, 1.25050354, 1.25817896, 1.24917823, 1.23414597,\n",
" 1.22917821, 1.22256109, 1.22967069, 1.23329454, 1.21679002,\n",
" 1.22135786, 1.2102885 , 1.22182041, 1.2143501 , 1.22094075,\n",
" 1.21430519, 1.21706246, 1.21270354, 1.2166032 , 1.20465367,\n",
" 1.21337681, 1.21951769, 1.22606862, 1.22243275, 1.21175388,\n",
" 1.2126247 , 1.20350225, 1.21037061, 1.19860887, 1.20973834,\n",
" 1.20765953, 1.20242198, 1.1943832 , 1.20232533, 1.19468919,\n",
" 1.1833057 , 1.19508928, 1.20222389, 1.18899863, 1.18161688,\n",
" 1.19697555, 1.20758815, 1.1885009 , 1.18409566, 1.17885458,\n",
" 1.17881601, 1.18945984, 1.18904996, 1.18287233, 1.17546397,\n",
" 1.165986 , 1.15422034, 1.15327566, 1.14233682, 1.16097382,\n",
" 1.14895314, 1.15163483, 1.1390426 , 1.13425176, 1.12957754,\n",
" 1.11928547, 1.13005839, 1.11289723, 1.09293995, 1.08227669,\n",
" 1.07204712, 1.08413499, 1.08589228, 1.09507911, 1.08715506,\n",
" 1.07540339, 1.07557995, 1.06762579, 1.06890372, 1.07762986,\n",
" 1.08256821, 1.07090321, 1.05264296, 1.04917319, 1.04414979,\n",
" 1.04851252, 1.05172369, 1.04521393, 1.03788554, 1.0341009 ,\n",
" 1.04223016, 1.05997193, 1.05743953, 1.04543522, 1.05983882,\n",
" 1.06249665, 1.05943458, 1.04572166, 1.04590056, 1.03247321,\n",
" 1.04405148, 1.03151808, 1.03538572, 1.04253464, 1.04640772,\n",
" 1.04495394, 1.02697813, 1.03032018, 1.01475547, 1.00853709,\n",
" 1.02330095, 1.01864203, 1.01330145, 1.01384321, 1.00848836,\n",
" 1.0129039 , 1.0047659 , 1.0084165 , 1.01148484, 1.01125539,\n",
" 1.01513588, 1.00881064, 1.00517003, 1.01168704, 1.00435371,\n",
" 0.99760036, 0.9982165 , 0.99759326, 1.00799035, 1.01925589,\n",
" 1.02049988, 1.01337582, 1.00525113, 1.002992 , 1.01235067,\n",
" 1.01680726, 1.00403677, 1.00708602, 0.99224907, 0.98991193,\n",
" 0.99722251, 0.98730067, 0.97855384, 0.97014676, 0.99533986,\n",
" 0.99997346, 1.00150106, 0.98276842, 0.99190006, 0.99823345,\n",
" 0.98055835, 0.98766138, 0.98548729, 0.99732928, 0.98386797,\n",
" 0.9778155 , 0.97262246, 0.9734401 , 0.97109917, 0.96662849,\n",
" 0.96797992, 0.96486983, 0.95604283, 0.9546397 , 0.96100741,\n",
" 0.95850668, 0.96749007, 0.96135304, 0.95083869, 0.9661348 ,\n",
" 0.96716098, 0.9746302 , 0.97576862, 0.97148752, 0.95715817,\n",
" 0.95056856, 0.94399274, 0.96199261, 0.97516356, 0.97440724,\n",
" 0.96650524, 0.9615322 , 0.95453373, 0.95436523, 0.97884883,\n",
" 0.95486753, 0.95911544, 0.95363526, 0.9434209 , 0.95422335,\n",
" 0.94230782, 0.94690604, 0.94460022, 0.93960943, 0.94730843,\n",
" 0.95011694, 0.93903356, 0.93807503, 0.93991725, 0.94724631,\n",
" 0.94156276, 0.94532571, 0.94797982, 0.93360577, 0.92139776,\n",
" 0.92383811, 0.91723581, 0.92422164, 0.92484714, 0.91676429,\n",
" 0.93132796, 0.91914072, 0.92928504, 0.92157754, 0.91391402,\n",
" 0.91956031, 0.91456093, 0.90954212, 0.90239002, 0.89971123,\n",
" 0.88562657, 0.88978642, 0.88920653, 0.88293588, 0.88168239,\n",
" 0.90191648, 0.89521226, 0.88854991, 0.88405484, 0.88921479,\n",
" 0.88592668, 0.88282558, 0.87461732, 0.87726064, 0.8670211 ,\n",
" 0.87868218, 0.87936485, 0.88159217, 0.88310342, 0.87446262,\n",
" 0.86992841, 0.87635057, 0.86833057, 0.86453796, 0.85903558,\n",
" 0.86531832, 0.86577656, 0.87208109, 0.86786261, 0.85803344,\n",
" 0.86390511, 0.86222756, 0.86116409, 0.85204136, 0.84409395,\n",
" 0.84785355, 0.83791834, 0.84690828, 0.85255342, 0.84336877,\n",
" 0.83430956, 0.83869336, 0.83358516, 0.82762658, 0.84692797,\n",
" 0.86239253, 0.83551617, 0.86330046, 0.83221858, 0.84365371,\n",
" 0.85685402, 0.83323504, 0.84381642, 0.8435759 , 0.8393444 ,\n",
" 0.8435658 , 0.84697815, 0.85154551, 0.83121821, 0.85108395,\n",
" 0.84551128, 0.85208289, 0.84291981, 0.84204704, 0.83442322,\n",
" 0.83561484, 0.83502217, 0.85023624, 0.84169629, 0.85093017,\n",
" 0.86615717, 0.84860627, 0.83546424, 0.84508804, 0.84617943,\n",
" 0.85111656, 0.83241919, 0.83301048, 0.83939896, 0.84762197,\n",
" 0.84673225, 0.8385183 , 0.82631034, 0.82656025, 0.83186109,\n",
" 0.83632037, 0.83410091, 0.83050641, 0.81056299, 0.83899846,\n",
" 0.82651842, 0.82553133, 0.8220563 , 0.82710361, 0.81299411,\n",
" 0.82542754, 0.8201985 , 0.8092292 , 0.82824161, 0.81054092,\n",
" 0.821329 , 0.82333151, 0.82332449, 0.81701655, 0.81668579,\n",
" 0.79447359, 0.79604195, 0.79687773, 0.79721132, 0.79500679,\n",
" 0.79204479, 0.79609526, 0.814129 , 0.80087655, 0.79692292,\n",
" 0.79237196, 0.80117109, 0.80720053, 0.81126948, 0.81055575,\n",
" 0.80130301, 0.81190071, 0.81860975, 0.80994102, 0.79882449,\n",
" 0.80698421, 0.79996449, 0.81854825, 0.80531353, 0.80481164,\n",
" 0.80223333, 0.79358985, 0.79670509, 0.80728054, 0.79850705,\n",
" 0.79468277, 0.79823445, 0.80451151, 0.82048089, 0.81024338,\n",
" 0.82239855, 0.81744588, 0.8240454 , 0.81856133, 0.83038558,\n",
" 0.81932688, 0.83042399, 0.8358434 , 0.83070654, 0.83894091,\n",
" 0.82695255, 0.81982084, 0.82214738, 0.80980098, 0.80660304,\n",
" 0.7924965 , 0.79625915, 0.79305853, 0.79330103, 0.77705468,\n",
" 0.78156103, 0.79557667, 0.78408981, 0.78512784, 0.76782548,\n",
" 0.77215304, 0.77608872, 0.77615781, 0.78113222, 0.78734832,\n",
" 0.76146606, 0.75649099, 0.76139556, 0.76597788, 0.77754476,\n",
" 0.7902818 , 0.78308525, 0.78510556, 0.77844226, 0.7835105 ,\n",
" 0.77264403, 0.77643307, 0.77710334, 0.7695041 , 0.78519263,\n",
" 0.77885502, 0.77501369, 0.76208038, 0.75847645, 0.76831862,\n",
" 0.77203502, 0.76320628, 0.76754831, 0.76485644, 0.77211384,\n",
" 0.77452389, 0.75606205, 0.78270258, 0.76649278, 0.75820032,\n",
" 0.74551162, 0.7404956 , 0.75383466, 0.75429122, 0.74630058,\n",
" 0.74340994, 0.74148 , 0.72878129, 0.72657727, 0.72233823,\n",
" 0.74374787, 0.76085971, 0.7459196 , 0.74932307, 0.76075555,\n",
" 0.74755842, 0.74139356, 0.73673051, 0.74873476, 0.75459071,\n",
" 0.74302175, 0.74800911, 0.736996 , 0.73734449, 0.73475938,\n",
" 0.74369916, 0.73381821, 0.73344135, 0.72597471, 0.73708724,\n",
" 0.74882476, 0.72075417, 0.73654963, 0.71776911, 0.73149131,\n",
" 0.73308268, 0.74175025, 0.73243835, 0.7272093 , 0.72553306,\n",
" 0.72624951, 0.71404492, 0.72116433, 0.727081 , 0.72201692,\n",
" 0.71825728, 0.71197038, 0.70011678, 0.70191689, 0.6978735 ,\n",
" 0.68648057, 0.69435746, 0.69965722, 0.71439571, 0.68175447,\n",
" 0.69966163, 0.69726475, 0.70729486, 0.71148561, 0.70719715,\n",
" 0.70175375, 0.70893224, 0.71100029, 0.71181093, 0.72554141,\n",
" 0.70133295, 0.70237675, 0.69986784, 0.71189244, 0.70294177,\n",
" 0.70467639, 0.70385591, 0.69590754, 0.7029368 , 0.70534551,\n",
" 0.72246918, 0.70241308, 0.69935055, 0.71067606, 0.69775753,\n",
" 0.69733994, 0.70214494, 0.71422813, 0.69169032, 0.69236917,\n",
" 0.70045695, 0.71187022, 0.70648509, 0.68292296, 0.69457663,\n",
" 0.68592868, 0.67429316, 0.69657923, 0.69451972, 0.68172459,\n",
" 0.69249422, 0.7044294 , 0.71159413, 0.71371911, 0.71872032,\n",
" 0.70766903, 0.71229308, 0.71833552, 0.70583672, 0.70530171,\n",
" 0.69321899, 0.70832549, 0.7238089 , 0.72042217, 0.71520429,\n",
" 0.72310194, 0.72910035, 0.72377088, 0.72304131, 0.72590624,\n",
" 0.71659287])"
]
},
"execution_count": 144,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"aln.rmsd"
]
},
{
"cell_type": "code",
"execution_count": 192,
"metadata": {},
"outputs": [],
"source": [
"def get_rmsd(sim):\n",
" try:\n",
" u = mda.Universe(sim['last_frame_0.crd'].relpath, \n",
" sim['dims_P1_test_1.dcd'].relpath)\n",
" except:\n",
" return None\n",
" \n",
" ref_u = mda.Universe(sim['occ_4d1b_full.crd'].relpath)\n",
" \n",
" aln = align.AlignTraj(u, ref_u, select=\"protein and name CA\")\n",
" aln.run()\n",
" \n",
" df = pd.DataFrame({'rmsd': aln.rmsd})\n",
" df.index.name = 'frame'\n",
" \n",
" return df"
]
},
{
"cell_type": "code",
"execution_count": 193,
"metadata": {},
"outputs": [
{
"data": {
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"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>rmsd</th>\n",
" </tr>\n",
" <tr>\n",
" <th>frame</th>\n",
" <th></th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
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" <th>0</th>\n",
" <td>2.917060</td>\n",
" </tr>\n",
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" <th>1</th>\n",
" <td>2.893098</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>2.866664</td>\n",
" </tr>\n",
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" <th>3</th>\n",
" <td>2.846685</td>\n",
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" <td>2.816450</td>\n",
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" <th>9</th>\n",
" <td>2.746289</td>\n",
" </tr>\n",
" <tr>\n",
" <th>10</th>\n",
" <td>2.733899</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>2.727228</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>2.691865</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>2.683127</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>2.668678</td>\n",
" </tr>\n",
" <tr>\n",
" <th>15</th>\n",
" <td>2.645833</td>\n",
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" <th>16</th>\n",
" <td>2.639346</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>2.626073</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>2.606651</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>2.591703</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>2.593337</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>2.574971</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>2.574796</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>2.553876</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>2.525472</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>2.505457</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>2.489132</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>2.475166</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>2.467423</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>2.460220</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>766</th>\n",
" <td>0.711870</td>\n",
" </tr>\n",
" <tr>\n",
" <th>767</th>\n",
" <td>0.706485</td>\n",
" </tr>\n",
" <tr>\n",
" <th>768</th>\n",
" <td>0.682923</td>\n",
" </tr>\n",
" <tr>\n",
" <th>769</th>\n",
" <td>0.694577</td>\n",
" </tr>\n",
" <tr>\n",
" <th>770</th>\n",
" <td>0.685929</td>\n",
" </tr>\n",
" <tr>\n",
" <th>771</th>\n",
" <td>0.674293</td>\n",
" </tr>\n",
" <tr>\n",
" <th>772</th>\n",
" <td>0.696579</td>\n",
" </tr>\n",
" <tr>\n",
" <th>773</th>\n",
" <td>0.694520</td>\n",
" </tr>\n",
" <tr>\n",
" <th>774</th>\n",
" <td>0.681725</td>\n",
" </tr>\n",
" <tr>\n",
" <th>775</th>\n",
" <td>0.692494</td>\n",
" </tr>\n",
" <tr>\n",
" <th>776</th>\n",
" <td>0.704429</td>\n",
" </tr>\n",
" <tr>\n",
" <th>777</th>\n",
" <td>0.711594</td>\n",
" </tr>\n",
" <tr>\n",
" <th>778</th>\n",
" <td>0.713719</td>\n",
" </tr>\n",
" <tr>\n",
" <th>779</th>\n",
" <td>0.718720</td>\n",
" </tr>\n",
" <tr>\n",
" <th>780</th>\n",
" <td>0.707669</td>\n",
" </tr>\n",
" <tr>\n",
" <th>781</th>\n",
" <td>0.712293</td>\n",
" </tr>\n",
" <tr>\n",
" <th>782</th>\n",
" <td>0.718336</td>\n",
" </tr>\n",
" <tr>\n",
" <th>783</th>\n",
" <td>0.705837</td>\n",
" </tr>\n",
" <tr>\n",
" <th>784</th>\n",
" <td>0.705302</td>\n",
" </tr>\n",
" <tr>\n",
" <th>785</th>\n",
" <td>0.693219</td>\n",
" </tr>\n",
" <tr>\n",
" <th>786</th>\n",
" <td>0.708325</td>\n",
" </tr>\n",
" <tr>\n",
" <th>787</th>\n",
" <td>0.723809</td>\n",
" </tr>\n",
" <tr>\n",
" <th>788</th>\n",
" <td>0.720422</td>\n",
" </tr>\n",
" <tr>\n",
" <th>789</th>\n",
" <td>0.715204</td>\n",
" </tr>\n",
" <tr>\n",
" <th>790</th>\n",
" <td>0.723102</td>\n",
" </tr>\n",
" <tr>\n",
" <th>791</th>\n",
" <td>0.729100</td>\n",
" </tr>\n",
" <tr>\n",
" <th>792</th>\n",
" <td>0.723771</td>\n",
" </tr>\n",
" <tr>\n",
" <th>793</th>\n",
" <td>0.723041</td>\n",
" </tr>\n",
" <tr>\n",
" <th>794</th>\n",
" <td>0.725906</td>\n",
" </tr>\n",
" <tr>\n",
" <th>795</th>\n",
" <td>0.716593</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>796 rows × 1 columns</p>\n",
"</div>"
],
"text/plain": [
" rmsd\n",
"frame \n",
"0 2.917060\n",
"1 2.893098\n",
"2 2.866664\n",
"3 2.846685\n",
"4 2.816450\n",
"5 2.796733\n",
"6 2.793693\n",
"7 2.776197\n",
"8 2.752855\n",
"9 2.746289\n",
"10 2.733899\n",
"11 2.727228\n",
"12 2.691865\n",
"13 2.683127\n",
"14 2.668678\n",
"15 2.645833\n",
"16 2.639346\n",
"17 2.626073\n",
"18 2.606651\n",
"19 2.591703\n",
"20 2.593337\n",
"21 2.574971\n",
"22 2.574796\n",
"23 2.553876\n",
"24 2.525472\n",
"25 2.505457\n",
"26 2.489132\n",
"27 2.475166\n",
"28 2.467423\n",
"29 2.460220\n",
"... ...\n",
"766 0.711870\n",
"767 0.706485\n",
"768 0.682923\n",
"769 0.694577\n",
"770 0.685929\n",
"771 0.674293\n",
"772 0.696579\n",
"773 0.694520\n",
"774 0.681725\n",
"775 0.692494\n",
"776 0.704429\n",
"777 0.711594\n",
"778 0.713719\n",
"779 0.718720\n",
"780 0.707669\n",
"781 0.712293\n",
"782 0.718336\n",
"783 0.705837\n",
"784 0.705302\n",
"785 0.693219\n",
"786 0.708325\n",
"787 0.723809\n",
"788 0.720422\n",
"789 0.715204\n",
"790 0.723102\n",
"791 0.729100\n",
"792 0.723771\n",
"793 0.723041\n",
"794 0.725906\n",
"795 0.716593\n",
"\n",
"[796 rows x 1 columns]"
]
},
"execution_count": 193,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"get_rmsd(sims[0])"
]
},
{
"cell_type": "code",
"execution_count": 171,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"Exception ignored in: 'MDAnalysis.lib.formats.libdcd.DCDFile._read_header'\n",
"OSError: Reading DCD header failed: premature EOF found in DCD file\n",
"Exception ignored in: 'MDAnalysis.lib.formats.libdcd.DCDFile._read_header'\n",
"OSError: Reading DCD header failed: premature EOF found in DCD file\n",
"Exception ignored in: 'MDAnalysis.lib.formats.libdcd.DCDFile._read_header'\n",
"OSError: Reading DCD header failed: premature EOF found in DCD file\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
"Traceback (most recent call last):\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self.close()\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n",
"Exception ignored in: <object repr() failed>\n",
"Traceback (most recent call last):\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/base.py\", line 1817, in __del__\n",
" self.close()\n",
" File \"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/MDAnalysis/coordinates/DCD.py\", line 171, in close\n",
" self._file.close()\n",
"AttributeError: 'DCDReader' object has no attribute '_file'\n"
]
}
],
"source": [
"rmsds = sims.map(get_rmsd, processes=8)"
]
},
{
"cell_type": "code",
"execution_count": 173,
"metadata": {},
"outputs": [],
"source": [
"rmsds_labeled = {sim.name: rmsd for sim, rmsd in zip(sims, rmsds)}"
]
},
{
"cell_type": "code",
"execution_count": 195,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"{'001': rmsd\n",
" 0 2.917060\n",
" 1 2.893098\n",
" 2 2.866664\n",
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" 5 2.796733\n",
" 6 2.793693\n",
" 7 2.776197\n",
" 8 2.752855\n",
" 9 2.746289\n",
" 10 2.733899\n",
" 11 2.727228\n",
" 12 2.691865\n",
" 13 2.683127\n",
" 14 2.668678\n",
" 15 2.645833\n",
" 16 2.639346\n",
" 17 2.626073\n",
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" 21 2.574971\n",
" 22 2.574796\n",
" 23 2.553876\n",
" 24 2.525472\n",
" 25 2.505457\n",
" 26 2.489132\n",
" 27 2.475166\n",
" 28 2.467423\n",
" 29 2.460220\n",
" .. ...\n",
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" \n",
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" 26 2.559658\n",
" 27 2.562116\n",
" 28 2.552016\n",
" 29 2.534227\n",
" .. ...\n",
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" \n",
" [681 rows x 1 columns], '003': rmsd\n",
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" 23 2.553230\n",
" 24 2.542359\n",
" 25 2.530475\n",
" 26 2.519195\n",
" 27 2.505377\n",
" 28 2.503062\n",
" 29 2.483046\n",
" .. ...\n",
" 806 0.574329\n",
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" 808 0.564558\n",
" 809 0.565076\n",
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" \n",
" [836 rows x 1 columns], '004': rmsd\n",
" 0 2.904173\n",
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" 2 2.811463\n",
" 3 2.805520\n",
" 4 2.782573\n",
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" 25 2.507665\n",
" 26 2.494520\n",
" 27 2.480558\n",
" 28 2.461592\n",
" 29 2.458836\n",
" .. ...\n",
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" 651 0.709442\n",
" 652 0.706578\n",
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" \n",
" [679 rows x 1 columns], '005': rmsd\n",
" 0 2.896058\n",
" 1 2.873341\n",
" 2 2.851405\n",
" 3 2.840555\n",
" 4 2.823847\n",
" 5 2.808567\n",
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" 8 2.759094\n",
" 9 2.750867\n",
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" 22 2.587525\n",
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" 25 2.546478\n",
" 26 2.536597\n",
" 27 2.536047\n",
" 28 2.520917\n",
" 29 2.510404\n",
" .. ...\n",
" 819 0.618926\n",
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" 821 0.646946\n",
" 822 0.645359\n",
" 823 0.615439\n",
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" \n",
" [849 rows x 1 columns], '006': rmsd\n",
" 0 2.906793\n",
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" 27 2.543255\n",
" 28 2.534512\n",
" 29 2.511522\n",
" .. ...\n",
" 756 0.686909\n",
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" \n",
" [786 rows x 1 columns], '007': rmsd\n",
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" 26 2.585135\n",
" 27 2.566399\n",
" 28 2.554204\n",
" 29 2.544192\n",
" .. ...\n",
" 868 0.619542\n",
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" 897 0.628463\n",
" \n",
" [898 rows x 1 columns], '008': rmsd\n",
" 0 2.916306\n",
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" 28 2.546162\n",
" 29 2.530765\n",
" .. ...\n",
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" \n",
" [815 rows x 1 columns], '009': None, '010': rmsd\n",
" 0 2.907256\n",
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" 29 2.498404\n",
" .. ...\n",
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" \n",
" [731 rows x 1 columns], '011': rmsd\n",
" 0 2.900193\n",
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" 4 2.847176\n",
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" 19 2.598036\n",
" 20 2.597641\n",
" 21 2.568833\n",
" 22 2.556489\n",
" 23 2.539645\n",
" 24 2.539001\n",
" 25 2.519864\n",
" 26 2.502195\n",
" 27 2.500756\n",
" 28 2.488997\n",
" 29 2.483383\n",
" .. ...\n",
" 639 0.727579\n",
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" \n",
" [669 rows x 1 columns], '012': rmsd\n",
" 0 2.891515\n",
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" .. ...\n",
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" \n",
" [947 rows x 1 columns], '013': rmsd\n",
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" 29 2.519218\n",
" .. ...\n",
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" \n",
" [806 rows x 1 columns], '014': rmsd\n",
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" 29 2.470759\n",
" .. ...\n",
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" \n",
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" .. ...\n",
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" \n",
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" .. ...\n",
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" \n",
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" .. ...\n",
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" \n",
" [799 rows x 1 columns], '018': None, '019': rmsd\n",
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" .. ...\n",
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" \n",
" [736 rows x 1 columns], '020': rmsd\n",
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" .. ...\n",
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" \n",
" [558 rows x 1 columns], '021': rmsd\n",
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" 29 2.492701\n",
" .. ...\n",
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" \n",
" [833 rows x 1 columns], '022': rmsd\n",
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" .. ...\n",
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" \n",
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" 26 2.542069\n",
" 27 2.515686\n",
" 28 2.517675\n",
" 29 2.511006\n",
" .. ...\n",
" 721 0.664294\n",
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" \n",
" [751 rows x 1 columns], '024': rmsd\n",
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" 28 2.498171\n",
" 29 2.485586\n",
" .. ...\n",
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" \n",
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" 27 2.551139\n",
" 28 2.533408\n",
" 29 2.529460\n",
" .. ...\n",
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" \n",
" [815 rows x 1 columns], '026': rmsd\n",
" 0 2.898389\n",
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" 25 2.541435\n",
" 26 2.531724\n",
" 27 2.528849\n",
" 28 2.507533\n",
" 29 2.501459\n",
" .. ...\n",
" 576 0.813163\n",
" 577 0.821340\n",
" 578 0.827675\n",
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" 605 0.794742\n",
" \n",
" [606 rows x 1 columns], '027': rmsd\n",
" 0 2.901171\n",
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" 4 2.850002\n",
" 5 2.827270\n",
" 6 2.815223\n",
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" 9 2.782317\n",
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" 12 2.735243\n",
" 13 2.715397\n",
" 14 2.696643\n",
" 15 2.696647\n",
" 16 2.684005\n",
" 17 2.679144\n",
" 18 2.668940\n",
" 19 2.662301\n",
" 20 2.641893\n",
" 21 2.619670\n",
" 22 2.618348\n",
" 23 2.600960\n",
" 24 2.600569\n",
" 25 2.579669\n",
" 26 2.569713\n",
" 27 2.555612\n",
" 28 2.543759\n",
" 29 2.528412\n",
" .. ...\n",
" 724 0.663794\n",
" 725 0.650004\n",
" 726 0.662213\n",
" 727 0.651034\n",
" 728 0.652773\n",
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" 751 0.644871\n",
" 752 0.650121\n",
" 753 0.657709\n",
" \n",
" [754 rows x 1 columns], '028': rmsd\n",
" 0 2.886539\n",
" 1 2.872285\n",
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" 8 2.752569\n",
" 9 2.729938\n",
" 10 2.731347\n",
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" 14 2.675388\n",
" 15 2.657716\n",
" 16 2.625731\n",
" 17 2.621720\n",
" 18 2.604575\n",
" 19 2.597065\n",
" 20 2.578318\n",
" 21 2.562440\n",
" 22 2.544853\n",
" 23 2.543090\n",
" 24 2.536431\n",
" 25 2.516497\n",
" 26 2.504219\n",
" 27 2.490290\n",
" 28 2.492444\n",
" 29 2.484585\n",
" .. ...\n",
" 797 0.629169\n",
" 798 0.640634\n",
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" 824 0.641373\n",
" 825 0.643942\n",
" 826 0.651861\n",
" \n",
" [827 rows x 1 columns], '029': rmsd\n",
" 0 2.903400\n",
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" 2 2.861548\n",
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" 15 2.647600\n",
" 16 2.632725\n",
" 17 2.625186\n",
" 18 2.615811\n",
" 19 2.607568\n",
" 20 2.593717\n",
" 21 2.588429\n",
" 22 2.599098\n",
" 23 2.588270\n",
" 24 2.573072\n",
" 25 2.573167\n",
" 26 2.560661\n",
" 27 2.540941\n",
" 28 2.535096\n",
" 29 2.521583\n",
" .. ...\n",
" 666 0.652737\n",
" 667 0.654663\n",
" 668 0.650432\n",
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" 694 0.633804\n",
" 695 0.643874\n",
" \n",
" [696 rows x 1 columns], '030': None, '031': None, '032': None, '033': None, '034': None, '035': None, '036': None, '037': None, '038': None, '039': None, '040': None, '041': None, '042': None, '043': None, '044': None, '045': None, '046': None, '047': None, '048': None, '049': None, '050': None}"
]
},
"execution_count": 195,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"rmsds_labeled"
]
},
{
"cell_type": "code",
"execution_count": 164,
"metadata": {},
"outputs": [],
"source": [
"import pandas as pd"
]
},
{
"cell_type": "code",
"execution_count": 197,
"metadata": {},
"outputs": [],
"source": [
"rmsd_res = pd.concat(rmsds_labeled, names=['simname'])"
]
},
{
"cell_type": "code",
"execution_count": 198,
"metadata": {},
"outputs": [
{
"data": {
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" <th>690</th>\n",
" <td>0.658905</td>\n",
" </tr>\n",
" <tr>\n",
" <th>691</th>\n",
" <td>0.642654</td>\n",
" </tr>\n",
" <tr>\n",
" <th>692</th>\n",
" <td>0.646645</td>\n",
" </tr>\n",
" <tr>\n",
" <th>693</th>\n",
" <td>0.644102</td>\n",
" </tr>\n",
" <tr>\n",
" <th>694</th>\n",
" <td>0.633804</td>\n",
" </tr>\n",
" <tr>\n",
" <th>695</th>\n",
" <td>0.643874</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>20414 rows × 1 columns</p>\n",
"</div>"
],
"text/plain": [
" rmsd\n",
"simname frame \n",
"001 0 2.917060\n",
" 1 2.893098\n",
" 2 2.866664\n",
" 3 2.846685\n",
" 4 2.816450\n",
" 5 2.796733\n",
" 6 2.793693\n",
" 7 2.776197\n",
" 8 2.752855\n",
" 9 2.746289\n",
" 10 2.733899\n",
" 11 2.727228\n",
" 12 2.691865\n",
" 13 2.683127\n",
" 14 2.668678\n",
" 15 2.645833\n",
" 16 2.639346\n",
" 17 2.626073\n",
" 18 2.606651\n",
" 19 2.591703\n",
" 20 2.593337\n",
" 21 2.574971\n",
" 22 2.574796\n",
" 23 2.553876\n",
" 24 2.525472\n",
" 25 2.505457\n",
" 26 2.489132\n",
" 27 2.475166\n",
" 28 2.467423\n",
" 29 2.460220\n",
"... ...\n",
"029 666 0.652737\n",
" 667 0.654663\n",
" 668 0.650432\n",
" 669 0.640582\n",
" 670 0.638765\n",
" 671 0.647471\n",
" 672 0.641607\n",
" 673 0.639250\n",
" 674 0.648124\n",
" 675 0.649382\n",
" 676 0.631649\n",
" 677 0.637797\n",
" 678 0.632257\n",
" 679 0.634115\n",
" 680 0.650642\n",
" 681 0.627447\n",
" 682 0.637027\n",
" 683 0.653969\n",
" 684 0.639031\n",
" 685 0.621184\n",
" 686 0.640466\n",
" 687 0.637098\n",
" 688 0.642391\n",
" 689 0.641651\n",
" 690 0.658905\n",
" 691 0.642654\n",
" 692 0.646645\n",
" 693 0.644102\n",
" 694 0.633804\n",
" 695 0.643874\n",
"\n",
"[20414 rows x 1 columns]"
]
},
"execution_count": 198,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"rmsd_res"
]
},
{
"cell_type": "code",
"execution_count": 202,
"metadata": {},
"outputs": [],
"source": [
"import seaborn as sns\n",
"import matplotlib.pyplot as plt"
]
},
{
"cell_type": "code",
"execution_count": 205,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<module 'seaborn.palettes' from '/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/seaborn/palettes.py'>"
]
},
"execution_count": 205,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"sns.palettes."
]
},
{
"cell_type": "code",
"execution_count": 211,
"metadata": {},
"outputs": [
{
"data": {
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"text/plain": [
"<Figure size 8640x72 with 1 Axes>"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"sns.palplot(sns.palettes.crayon_palette(sns.palettes.crayons.keys()))"
]
},
{
"cell_type": "code",
"execution_count": 212,
"metadata": {
"scrolled": false
},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/nfs/homes3/dldotson/.virtualenvs/mhp1/lib/python3.5/site-packages/seaborn/timeseries.py:183: UserWarning: The tsplot function is deprecated and will be removed or replaced (in a substantially altered version) in a future release.\n",
" warnings.warn(msg, UserWarning)\n"
]
},
{
"data": {
"text/plain": [
"<matplotlib.axes._subplots.AxesSubplot at 0x7f6850a254a8>"
]
},
"execution_count": 212,
"metadata": {},
"output_type": "execute_result"
},
{
"data": {
"image/png": 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