dockonsurf / examples / dockonsurf.inp @ 9fd1daa6
Historique | Voir | Annoter | Télécharger (955 octet)
| 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 | b606c71a | Carles | isol_inp_file = tests/isolated.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 | 772b40e5 | Carles | sites = 128 (135 138;141) # run_type-dependent |
| 24 | 772b40e5 | Carles | molec_ads_ctrs = 178 (185 187) # run_type-dependent |
| 25 | b606c71a | Carles | try_disso = True |
| 26 | b606c71a | Carles | sample_points_per_angle = 4 |
| 27 | b606c71a | Carles | collision_threshold = 0.9 |
| 28 | 73402e22 | Carles | collision_bottom_z = 5.2 |
| 29 | 29e549d2 | Carles | |
| 30 | 29e549d2 | Carles | [Refinement] |
| 31 | b606c71a | Carles | refine_inp_file = tests/refine.inp # run_type-dependent |
| 32 | 4607d5ea | Carles | energy_cutoff = 1.0 |