Chimie Théorique » scripts_chimie4psmn » DockOnSurf

# Sample of DockOnSurf input file. The file format must the one from an .INI file.

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

[Global] # mandatory

run_type = Marathon     # mandatory

code = Da Vinci

batch_q_sys = BaTchelor in Chemistry   # mandatory

subm_script = hello

relaunch_err = apollo 13

max_jobs = hk^2/2m

special_atoms = Super Iron, Mega Oxygen

project_name = Manhattan project

invented_opt = TBO

[Isolated]

isol_inp_file = covid-19.inp    # run_type-dependent

molec_file = qweqwe.xyz    # run_type-dependent

cluster_magns =  Perseus

num_conformers = -3/2

pre_opt = flash?

[Screening] # run_type-dependent

screen_inp_file = 32".inp       # run_type-dependent

surf_file = wave.txt

sites = google.com, facebook.com       # run_type-dependent

molec_ctrs = none i know      # run_type-dependent

molec_ctrs2 = houses

surf_norm_vect = waving

try_disso = No drugs, thanks

sample_points_per_angle = which points? what angle? who am I?

collision_threshold = don't have a collision insurance, sorry

min_coll_height = this must be twerking

[Refinement]

refine_inp_file = Total.inp    # run_type-dependent

energy_cutoff = a relay?

[Invented_Section]

yet_another_inv_opt = More fantasy