[Dock-fans] Lacking values in anchor_and_grow.in for final min

[Francesco Pietra]

With the following anchor_and_grow.in

ligand_atom_file
/home/francesco/dockwork/FF1.mol2
limit_max_ligands                                            no
skip_molecule                                                no
read_mol_solvation                                           no
calculate_rmsd                                               no
orient_ligand                                                yes
automated_matching                                           yes
receptor_site_file
/home/francesco/dockwork/selected_spheres.sph
max_orientations                                             30000
critical_points                                              no
chemical_matching                                            no
use_ligand_spheres                                           no
flexible_ligand                                              yes
min_anchor_size                                              40
pruning_use_clustering                                       yes
pruning_max_orients                                          1000
pruning_clustering_cutoff                                    100
use_internal_energy                                          yes
internal_energy_att_exp                                      6
internal_energy_rep_exp                                      12
internal_energy_dielectric                                   4.0
use_clash_overlap                                            no
bump_filter                                                  no
score_molecules                                              yes
contact_score_primary                                        no
contact_score_secondary                                      no
grid_score_primary                                           yes
grid_score_secondary                                         yes
grid_score_rep_rad_scale                                     1
grid_score_vdw_scale                                         1
grid_score_es_scale                                          1
grid_score_grid_prefix
/home/francesco/dockwork/grid
minimize_ligand                                              yes
minimize_anchor                                              yes
minimize_flexible_growth                                     yes
use_advanced_simplex_parameters                              no
simplex_max_cycles                                           1000
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                                5000
simplex_grow_max_iterations                                  5000
simplex_final_min                                            yes
simplex_secondary_minimize_pose                              yes
use_advanced_secondary_simplex_parameters                    no
simplex_secondary_max_iterations                             100
simplex_secondary_min_add_internal                           no
simplex_random_seed                                          0
atom_model                                                   all
vdw_defn_file
/usr/local/dock6/parameters/vdw_AMBER_parm99.defn
flex_defn_file
/usr/local/dock6/parameters/flex.defn
flex_drive_file
/usr/local/dock6/parameters/flex_drive.tbl
ligand_outfile_prefix                                        flex
write_orientations                                           no
num_primary_scored_conformers_rescored                       1
num_secondary_scored_conformers                              1
rank_primary_ligands                                         no
rank_secondary_ligands                                       no

ERRORS:
No parameter vales forund for "simplex_final_min_rep_rad_scale" ,
"simplex_final_min_add_internal", "simplex_final_max__iterations".
default values used: "1", "no", "0", respectively.

I had to set "simplex_final_min" to "no" in order to get the procedure running.

Where to set the requested values?

Thanks
francesco pietra