Joe and Brian de novo stuff

This is our secret wiki page.

This is the version of the code on cluster that we should be using

/sbhome1/wjallen/work/build/dock.6.7_2015-02-17.denovo_paper

/sbhome1/wjallen/work/build/dock.6.7_2015-02-17.denovo_paper/src/dock/dock6

This is the input file we should be using

conformer_search_type                                        denovo
dn_fraglib_scaffold_file                                     fraglib_scaffold.mol2
dn_fraglib_linker_file                                       fraglib_linker.mol2
dn_fraglib_sidechain_file                                    fraglib_sidechain.mol2
dn_user_specified_anchor                                     yes
dn_fraglib_anchor_file                                       fraglib_anchor.mol2
dn_use_torenv_table                                          yes
dn_torenv_table                                              torenv_table.dat
dn_sampling_method                                           graph
dn_graph_starting_points                                     10
dn_graph_breadth                                             5
dn_graph_depth                                               2
dn_graph_temperature                                         100
dn_pruning_conformer_score_cutoff                            100.0
dn_torsion_rmsd_cutoff                                       0.5
dn_constraint_mol_wt                                         1000.0
dn_constraint_rot_bon                                        15
dn_constraint_formal_charge                                  2.0
dn_constraint_charge_groups                                  4
dn_tanimoto_cutoff                                           0.7
dn_heur_unmatched_num                                        5
dn_heur_matched_rmsd                                         2.0
dn_max_grow_layers                                           7
dn_max_current_aps                                           5
dn_max_root_size                                             50
dn_max_layer_size                                            50
dn_write_checkpoints                                         yes
dn_write_orients                                             no
dn_write_growth_trees                                        no
dn_output_prefix                                             output
use_internal_energy                                          yes
internal_energy_rep_exp                                      12
use_database_filter                                          no
orient_ligand                                                yes
automated_matching                                           yes
receptor_site_file                                           receptor.sph
max_orientations                                             1000
critical_points                                              no
chemical_matching                                            no
use_ligand_spheres                                           no
bump_filter                                                  no
score_molecules                                              yes
contact_score_primary                                        no
contact_score_secondary                                      no
grid_score_primary                                           yes
grid_score_secondary                                         no
grid_score_rep_rad_scale                                     1
grid_score_vdw_scale                                         1
grid_score_es_scale                                          1
grid_score_grid_prefix                                       grid
multigrid_score_secondary                                    no
dock3.5_score_secondary                                      no
continuous_score_secondary                                   no
footprint_similarity_score_secondary                         no
ph4_score_secondary                                          no
descriptor_score_secondary                                   no
gbsa_zou_score_secondary                                     no
gbsa_hawkins_score_secondary                                 no
SASA_descriptor_score_secondary                              no
amber_score_secondary                                        no
minimize_ligand                                              yes
minimize_anchor                                              yes
minimize_flexible_growth                                     yes
use_advanced_simplex_parameters                              no
simplex_max_cycles                                           1
simplex_score_converge                                       0.1
simplex_cycle_converge                                       1.0
simplex_trans_step                                           1.0
simplex_rot_step                                             0.1
simplex_tors_step                                            10.0
simplex_anchor_max_iterations                                500
simplex_grow_max_iterations                                  500
simplex_grow_tors_premin_iterations                          0
simplex_random_seed                                          0
simplex_restraint_min                                        no
atom_model                                                   all
vdw_defn_file                                                vdw.defn
flex_defn_file                                               flex.defn
flex_drive_file                                              flex_drive.tbl