Statistiques
| Branche: | Tag: | Révision :

dockonsurf / examples / dockonsurf.inp @ 9fd1daa6

Historique | Voir | Annoter | Télécharger (955 octet)

# Date Auteur Commentaire
9fd1daa6 20/05/2020 00:23 Carles Marti

Removed non used options from input and added new option on tests

99afde40 19/05/2020 23:02 Carles Marti

Added the submission of jobs to the SGE batch queuing system

a5c74494 01/05/2020 17:49 Carles Marti

Revert "Changed rmsd for rms"

This reverts commit 5571316d

b1f6e69d 28/04/2020 16:11 Carles Marti

Extended gen_confs documentation and incorporated the possibility to choose whether molecule conformers should be minimum energy conformers or not.

5571316d 25/04/2020 11:29 Carles Marti

Changed rmsd for rms

95dc2c8e 21/04/2020 19:22 Carles Marti

Included, the necessity to specify the molecule file to be adsorbed, in the input.

4607d5ea 14/04/2020 18:59 Carles Marti

Included tests to the implemented functions to check new commits don't mess things up

b606c71a 11/04/2020 20:18 Carles Marti

Moved the input file option from 'Global' to each relative section and changed the values of options to non-default ones.

b1d27be5 03/04/2020 21:14 Carles Marti

more bugfixes after heavy testing

73402e22 03/04/2020 16:33 Carles Marti

Corrected some bugs

772b40e5 03/04/2020 15:47 Carles Marti

Module to read dockonsurf input files

ece877eb 02/04/2020 22:02 Carles Marti

renamed the input file