Created
August 27, 2018 00:47
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Create PSF file and other things using the following script
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## vmd -dispdev text -e MetaDynamics_CreatePSF.tcl | |
mol load pdb protein_clean.pdb | |
set protein [atomselect top protein] | |
set chains [lsort -unique [$protein get pfrag]] | |
foreach chain $chains { | |
set sel [atomselect top "pfrag $chain"] | |
$sel writepdb myfile_frag${chain}.pdb | |
} | |
### Split the PDB file into segments and then create a over all psf/pdb file | |
package require psfgen | |
package require solvate | |
package require autoionize | |
topology top_opls_aam.inp | |
topology LIG.rtf | |
pdbalias residue HIS HSE | |
pdbalias residue HID HSD | |
pdbalias residue HIP HSP | |
# | |
segment PROA { | |
pdb myfile_frag0.pdb | |
} | |
coordpdb myfile_frag0.pdb PROA | |
#MAKE SURE YOU GIVE PDB FILE YOU USE HERE IS THE PDB FILE | |
segment LIGA { | |
first none | |
last none | |
pdb LIG_final.pdb | |
} | |
coordpdb LIG_final.pdb LIGA | |
# | |
guesscoord | |
writepsf complex.psf | |
writepdb complex.pdb | |
solvate complex.psf complex.pdb -t 12 -o complex_wb | |
autoionize -psf complex_wb.psf -pdb complex_wb.pdb -neutralize -o ionized | |
mol load pdb ionized.pdb | |
[atomselect top "backbone"] set beta 1 | |
[atomselect top "all"] writepdb fixed.pdb | |
put "Printing Calpha atoms that are \nwithin 5 Angstroms of ligand" | |
[atomselect top "(name CA) and (within 5 of segname LIGA)"] get serial | |
exit |
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