dockonsurf / tests / wrong.inp @ 0dfa15ff
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# Sample of DockOnSurf input file. The file format must the one from an .INI file. |
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# Input format on http://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/wiki |
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[Global] # mandatory |
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run_type = Marathon # mandatory |
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code = Da Vinci # mandatory |
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batch_q_sys = BaTchelor in Chemistry # mandatory |
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subm_script = hello |
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relaunch_err = apollo 13 |
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max_qw = hk^2/2m |
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special_atoms = Super Iron, Mega Oxygen |
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project_name = Manhattan project |
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invented_opt = TBO |
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[Isolated] |
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isol_inp_file = covid-19.inp # run_type-dependent |
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molec_file = qweqwe.xyz # run_type-dependent |
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cluster_magns = Perseus |
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num_conformers = -3/2 |
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min_confs = flash? |
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[Screening] # run_type-dependent |
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screen_inp_file = 32".inp # run_type-dependent |
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surf_file = wave.txt |
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sites = google.com, facebook.com # run_type-dependent |
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molec_ads_ctrs = none i know # run_type-dependent |
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molec_neigh_ctrs = houses |
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surf_norm_vect = waving |
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try_disso = No drugs, thanks |
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sample_points_per_angle = which points? what angle? who am I? |
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collision_threshold = don't have a collision insurance, sorry |
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collision_bottom = this must be twerking |
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[Refinement] |
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refine_inp_file = Total.inp # run_type-dependent |
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energy_cutoff = a relay? |
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[Invented_Section] |
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yet_another_inv_opt = More fantasy |