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@bougui505
Created April 4, 2014 09:47
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dock input file to generate footprints
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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