dockonsurf / tests / wrong.inp @ 9fd1daa6
Historique | Voir | Annoter | Télécharger (1,15 ko)
| 1 |
# Sample of DockOnSurf input file. The file format must the one from an .INI file. |
|---|---|
| 2 |
# Input format on http://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/wiki |
| 3 |
|
| 4 |
[Global] # mandatory |
| 5 |
run_type = Marathon # mandatory |
| 6 |
code = Da Vinci # mandatory |
| 7 |
batch_q_sys = BaTchelor in Chemistry # mandatory |
| 8 |
subm_script = hello |
| 9 |
relaunch_err = apollo 13 |
| 10 |
max_qw = hk^2/2m |
| 11 |
special_atoms = Super Iron, Mega Oxygen |
| 12 |
project_name = Manhattan project |
| 13 |
invented_opt = TBO |
| 14 |
|
| 15 |
[Isolated] |
| 16 |
isol_inp_file = covid-19.inp # run_type-dependent |
| 17 |
molec_file = qweqwe.xyz # run_type-dependent |
| 18 |
cluster_magns = Perseus |
| 19 |
num_conformers = -3/2 |
| 20 |
min_confs = flash? |
| 21 |
|
| 22 |
[Screening] # run_type-dependent |
| 23 |
screen_inp_file = 32".inp # run_type-dependent |
| 24 |
sites = google.com, facebook.com # run_type-dependent |
| 25 |
molec_ads_ctrs = none i know # run_type-dependent |
| 26 |
try_disso = No drugs, thanks |
| 27 |
sample_points_per_angle = which points? what angle? who am I? |
| 28 |
collision_threshold = don't have a collision insurance, sorry |
| 29 |
collision_bottom_z = this must be twerking |
| 30 |
|
| 31 |
[Refinement] |
| 32 |
refine_inp_file = Total.inp # run_type-dependent |
| 33 |
energy_cutoff = a relay? |
| 34 |
|
| 35 |
[Invented_Section] |
| 36 |
yet_another_inv_opt = More fantasy |