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Oct 14th, 2019
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  1. conformer_search_type flex
  2. write_fragment_libraries no
  3. user_specified_anchor no
  4. limit_max_anchors no
  5. min_anchor_size 5
  6. pruning_use_clustering yes
  7. pruning_max_orients 1000
  8. pruning_clustering_cutoff 100
  9. pruning_conformer_score_cutoff 100.0
  10. pruning_conformer_score_scaling_factor 1.0
  11. use_clash_overlap no
  12. write_growth_tree no
  13. use_internal_energy no
  14. ligand_atom_file LIG
  15. limit_max_ligands no
  16. skip_molecule no
  17. read_mol_solvation no
  18. calculate_rmsd no
  19. use_database_filter no
  20. orient_ligand no
  21. bump_filter no
  22. score_molecules yes
  23. contact_score_primary no
  24. contact_score_secondary no
  25. grid_score_primary no
  26. grid_score_secondary no
  27. multigrid_score_primary no
  28. multigrid_score_secondary no
  29. dock3.5_score_primary no
  30. dock3.5_score_secondary no
  31. continuous_score_primary no
  32. continuous_score_secondary no
  33. footprint_similarity_score_primary no
  34. footprint_similarity_score_secondary no
  35. pharmacophore_score_primary no
  36. pharmacophore_score_secondary no
  37. descriptor_score_primary no
  38. descriptor_score_secondary no
  39. gbsa_zou_score_primary no
  40. gbsa_zou_score_secondary no
  41. gbsa_hawkins_score_primary yes
  42. gbsa_hawkins_score_secondary yes
  43. gbsa_hawkins_score_rec_filename REC
  44. gbsa_hawkins_score_solvent_dielectric 78.5
  45. gbsa_hawkins_use_salt_screen yes
  46. gbsa_hawkins_score_salt_conc(M) 0.15
  47. gbsa_hawkins_score_gb_offset 0.09
  48. gbsa_hawkins_score_cont_vdw_and_es yes
  49. gbsa_hawkins_score_vdw_att_exp 6
  50. gbsa_hawkins_score_vdw_rep_exp 9
  51. grid_score_rep_rad_scale 1
  52. minimize_ligand no
  53. atom_model all
  54. vdw_defn_file /path_to/dock6/parameters/vdw_AMBER_parm99.defn
  55. flex_defn_file /path_to/dock6/parameters/flex.defn
  56. flex_drive_file /path_to/dock6/parameters/flex_drive.tbl
  57. ligand_outfile_prefix RESULTSPREFIX
  58. write_orientations no
  59. num_primary_scored_conformers_rescored 1
  60. num_secondary_scored_conformers 1
  61. rank_primary_ligands no
  62. rank_secondary_ligands no
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