Révision c360028f
| b/examples/dockonsurf.inp | ||
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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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[Global] # mandatory
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project_name = acetic_acid |
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run_type = full # mandatory |
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batch_q_sys = SGE # mandatory |
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code = CP2K |
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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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max_jobs = 10r 7p 15rq |
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subm_script = cp2k.sub |
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relaunch_err = false |
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max_jobs = 5 |
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pbc_cell = (15.3822 0 0) (-7.6911 13.32138 0) (0 0 26.93789) |
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special_atoms = (Fe1 Fe) (Fe2 Fe) (O1 O) |
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[Isolated] |
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isol_inp_file = tests/cp2k.inp # run_type-dependent
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molec_file = tests/acetic.xyz # run_type-dependent
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num_conformers = 500
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[Isolated] # mandatory if isolated
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isol_inp_file = tests/cp2k.inp # mandatory if isolated
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molec_file = tests/acetic.xyz # mandatory if isolated
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num_conformers = 2000
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pre_opt = MMFF |
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[Screening] |
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screen_inp_file = tests/screen.inp # run_type-dependent |
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surf_file = tests/hematite.xyz |
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sites = 128 (135 138;141) # run_type-dependent |
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molec_ctrs = 178 (185 187) # run_type-dependent |
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molec_ctrs2 = 145 45 |
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[Screening] # mandatory if screening |
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screen_inp_file = tests/screen.inp # mandatory if screening |
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surf_file = tests/hematite.xyz # mandatory if screening |
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select_magns = energy MOI |
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confs_per_magn = 2 |
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surf_norm_vect = z |
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h_donor = O |
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set_angles = Euler |
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sites = 130 (103 112 118) # mandatory if screening |
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surf_norm_vect = auto |
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adsorption_height = 2 |
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set_angles = internal |
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sample_points_per_angle = 4 |
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min_coll_height = 5.2 |
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max_structures = 30 |
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collision_threshold = 0.9 |
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surf_ctrs2 = 127 109 # Same number of centers as sites |
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molec_ctrs = 178 (185 187) # mandatory if screening |
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molec_ctrs2 = 145 45 # Same number of centers as molec_ctrs |
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molec_ctrs3 = 10 9 29 1 1 # Same number of centers as molec_ctrs |
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max_helic_angle = 120 |
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h_donor = O |
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h_acceptor = O1 |
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min_coll_height = 7.0 |
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collision_threshold = 1.2 |
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max_structures = 500 |
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[Refinement] |
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refine_inp_file = tests/refine.inp # run_type-dependent
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[Refinement] # mandatory if refinement
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refine_inp_file = tests/refine.inp # mandatory if refinement
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energy_cutoff = 1.0 |
Formats disponibles : Unified diff