Statistiques
| Branche: | Tag: | Révision :

dockonsurf @ 61f71e3c

Nom Taille
  examples
  modules
  tests
.gitignore 40 octet
README.md 0 octet
__init__.py 0 octet
dockonsurf.py 768 octet
requirements.txt 124 octet
setup.py 783 octet

Dernières révisions

# Date Auteur Commentaire
61f71e3c 08/10/2020 12:20 Carles Marti

Corrected bug when extracting the most stable conformer.
99c87fcc 08/10/2020 11:42 Carles Marti

Changed log message of Unrecognized job.
9cd032cf 07/10/2020 09:52 Carles Marti

Implemented the possibility to exclude the molecule adsorption center from the collision detection.
fe91ddb2 05/10/2020 17:31 Carles Marti

Allow to customize adsorption height. Cleaned code.
365d5b9a 05/10/2020 11:09 Carles Marti

Corrected bug when pre_opt was set to false, the default value of force_field parameter, in pre_opt_confs function, was 'MMFF' (in capitals) while inside the function it was compared to 'mmff' (in lower).
13731dc4 05/10/2020 10:51 Carles Marti

Corrected bug when reading a false value of use_molec_file.
07edc24f 02/10/2020 15:38 Carles Marti

Unified the call of prep_cp2k for differ run_types
1a158b9f 02/10/2020 15:33 Carles Marti

Change project_name value in cp2k input to be the project_name value in dockonsurf input plus the run_type.
609104e3 02/10/2020 15:14 Carles Marti

Updated keyword for turning on internal angles, from chemcat to internal.
5864c86e 02/10/2020 15:03 Carles Marti

Added clause to avoid duplicate configurations when sampling over Euler angles.

Voir toutes les révisions | Voir les révisions

Formats disponibles : Atom