dockonsurf / examples / dockonsurf.inp @ 0dfa15ff
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| 1 | 772b40e5 | Carles | # Sample of DockOnSurf input file. The file format must be an INI file. |
|---|---|---|---|
| 2 | 772b40e5 | Carles | # Input format on http://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/wiki |
| 3 | 29e549d2 | Carles | |
| 4 | 772b40e5 | Carles | [Global] # mandatory |
| 5 | 99afde40 | Carles | project_name = example |
| 6 | 772b40e5 | Carles | run_type = FULL # mandatory |
| 7 | 772b40e5 | Carles | code = CP2K # mandatory |
| 8 | 772b40e5 | Carles | batch_q_sys = SGE # mandatory |
| 9 | 99afde40 | Carles | subm_script = cp2k.sub |
| 10 | b1d27be5 | Carles | relaunch_err = geo_not_conv |
| 11 | 772b40e5 | Carles | max_qw = 5 |
| 12 | b606c71a | Carles | special_atoms = (Fe1 Fe) (Fe2 Fe) (O1 O) |
| 13 | 772b40e5 | Carles | |
| 14 | 29e549d2 | Carles | [Isolated] |
| 15 | 03fab2dd | Carles | isol_inp_file = tests/cp2k.inp # run_type-dependent |
| 16 | 95dc2c8e | Carles | molec_file = tests/acetic.xyz # run_type-dependent |
| 17 | ece877eb | Carles | cluster_magns = energy MOI |
| 18 | b606c71a | Carles | num_conformers = 100 |
| 19 | b1f6e69d | Carles | min_confs = False |
| 20 | 29e549d2 | Carles | |
| 21 | b606c71a | Carles | [Screening] |
| 22 | b606c71a | Carles | screen_inp_file = tests/screen.inp # run_type-dependent |
| 23 | c845c6f2 | Carles Marti | surf_file = tests/hematite.xyz |
| 24 | 772b40e5 | Carles | sites = 128 (135 138;141) # run_type-dependent |
| 25 | 772b40e5 | Carles | molec_ads_ctrs = 178 (185 187) # run_type-dependent |
| 26 | c845c6f2 | Carles Marti | molec_neigh_ctrs = 145 45 |
| 27 | c845c6f2 | Carles Marti | surf_norm_vect = x |
| 28 | b606c71a | Carles | try_disso = True |
| 29 | b606c71a | Carles | sample_points_per_angle = 4 |
| 30 | b606c71a | Carles | collision_threshold = 0.9 |
| 31 | 0dfa15ff | Carles Marti | collision_bottom = 5.2 |
| 32 | 29e549d2 | Carles | |
| 33 | 29e549d2 | Carles | [Refinement] |
| 34 | b606c71a | Carles | refine_inp_file = tests/refine.inp # run_type-dependent |
| 35 | 4607d5ea | Carles | energy_cutoff = 1.0 |