Created
April 4, 2014 09:47
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dock input file to generate footprints
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ligand_atom_file LIG | |
limit_max_ligands no | |
skip_molecule no | |
read_mol_solvation no | |
calculate_rmsd no | |
use_database_filter no | |
orient_ligand no | |
use_internal_energy no | |
flexible_ligand no | |
bump_filter no | |
score_molecules yes | |
contact_score_primary no | |
contact_score_secondary no | |
grid_score_primary no | |
grid_score_secondary no | |
dock3.5_score_primary no | |
dock3.5_score_secondary no | |
continuous_score_primary no | |
continuous_score_secondary no | |
descriptor_score_primary yes | |
descriptor_score_secondary no | |
desc_use_footprint_reference_mol2 yes | |
desc_footprint_reference_mol2_filename tmp_ref.mol2 | |
desc_foot_compare_type r | |
desc_foot_comp_all_residue yes | |
desc_score_rec_filename REC | |
desc_score_att_exp 6 | |
desc_score_rep_exp 12 | |
desc_score_rep_rad_scale 1 | |
desc_use_distance_dependent_dielectric yes | |
desc_score_dielectric 4.0 | |
desc_score_vdw_scale 1 | |
desc_score_es_scale 1 | |
desc_score_hb_scale 0 | |
desc_score_internal_scale 0 | |
desc_score_fp_vwd_scale 0 | |
desc_score_fp_es_scale 0 | |
desc_score_fp_hb_scale 0 | |
gbsa_zou_score_secondary no | |
gbsa_hawkins_score_secondary no | |
amber_score_secondary no | |
minimize_ligand no | |
atom_model all | |
vdw_defn_file /c5/shared/dock/6.5/gnu/parameters/vdw_AMBER_parm99.defn | |
flex_defn_file /c5/shared/dock/6.5/gnu/parameters/flex.defn | |
flex_drive_file /c5/shared/dock/6.5/gnu/parameters/flex_drive.tbl | |
ligand_outfile_prefix OUT | |
write_footprints yes | |
write_hbonds yes | |
write_orientations no | |
num_scored_conformers 1 | |
rank_ligands no |
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