dockonsurf / examples / dockonsurf.inp @ ece877eb
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# Sample of DockOnSurf input file. The file format must be an INI file. |
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[Global] |
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run_type = FULL |
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code = CP2K |
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batch_q_sys = SGE |
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relaunch_err = False |
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max_qw = 3 |
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special_atoms = No |
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isol_inp_file = isolated.inp |
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screen_inp_file = screen.inp |
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refine_inp_file = refine.inp |
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[Isolated] |
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cluster_magns = energy MOI |
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num_conformers = 1000 |
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num_prom_cand = 3 |
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rmsd_threshold = 0.05 |
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[Screening] |
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# reduce_params = EPS_SCF 1E-05 # Example of commented line not actually imnplemented |
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sites = 128 (135 138 141) |
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molec_ads_ctrs = 178 (185 187) |
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try_disso = False |
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sample_points_per_angle = 3 |
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collision_threshold = 1.2 |
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collision_bottom_z = 0 |
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rmsd_threshold = 0.05 |
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[Refinement] |
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energy_cutoff = 0.5 |