Chimie Théorique » scripts_chimie4psmn » DockOnSurf

# Sample of DockOnSurf input file. The file format must be an INI file. 

# Input format on http://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/wiki

[Global]                                # mandatory

project_name = acetic_acid

run_type = full                         # mandatory

code = CP2K                             # mandatory

batch_q_sys = SGE                       # mandatory

max_jobs = 10r 7p 15rq

subm_script = cp2k.sub

pbc_cell = (15.3822 0 0) (-7.6911 13.32138 0) (0 0 26.93789)

special_atoms = (Fe1 Fe) (Fe2 Fe) (O1 O)

[Isolated]                              # mandatory if isolated

isol_inp_file = tests/cp2k.inp          # mandatory if isolated

molec_file = tests/acetic.xyz           # mandatory if isolated

num_conformers = 2000

pre_opt = MMFF

[Screening]                             # mandatory if screening

screen_inp_file = tests/screen.inp      # mandatory if screening

surf_file = tests/hematite.xyz          # mandatory if screening

select_magns = energy MOI

confs_per_magn = 2

sites = 130 (103 112 118)               # mandatory if screening

surf_norm_vect = auto

adsorption_height = 2

set_angles = internal

sample_points_per_angle = 4

surf_ctrs2 = 127 109                    # Same number of centers as sites

molec_ctrs = 178 (185 187)              # mandatory if screening

molec_ctrs2 = 145 45                    # Same number of centers as molec_ctrs

molec_ctrs3 = 10 9 29 1 1               # Same number of centers as molec_ctrs

max_helic_angle = 120

h_donor = O

h_acceptor = O1

min_coll_height = 7.0

collision_threshold = 1.2

max_structures = 500

[Refinement]                            # mandatory if refinement

refine_inp_file = tests/refine.inp      # mandatory if refinement

energy_cutoff = 1.0