dockonsurf / tests / good.inp @ 0dfa15ff
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# Sample of DockOnSurf input file. The file format must be 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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project_name = example |
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run_type = FULL # mandatory |
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code = CP2K # mandatory |
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batch_q_sys = SGE # mandatory |
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subm_script = cp2k.sub |
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relaunch_err = geo_not_conv |
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max_qw = 5 |
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special_atoms = (Fe1 Fe) (Fe2 Fe) (O1 O) |
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[Isolated] |
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isol_inp_file = cp2k.inp # run_type-dependent |
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molec_file = acetic.xyz # run_type-dependent |
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cluster_magns = energy MOI |
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num_conformers = 100 |
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min_confs = False |
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[Screening] |
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screen_inp_file = screen.inp # run_type-dependent |
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surf_file = hematite.xyz # run_type-dependent |
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sites = 128 (135 138;141) # run_type-dependent |
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molec_ads_ctrs = 178 (185 187) # run_type-dependent |
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molec_neigh_ctrs = 145 45 # run_type-dependent |
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surf_norm_vect = x |
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try_disso = True |
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sample_points_per_angle = 4 |
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collision_threshold = 0.9 |
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collision_bottom = 5.2 |
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[Refinement] |
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refine_inp_file = refine.inp # run_type-dependent |
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energy_cutoff = 1.0 |