Historique | Voir | Annoter | Télécharger (1,15 ko)
Removed non used options from input and added new option on tests
Added the submission of jobs to the SGE batch queuing system
Revert "Changed rmsd for rms"
This reverts commit 5571316d
Added molec_file to wrong.inp
Extended gen_confs documentation and incorporated the possibility to choose whether molecule conformers should be minimum energy conformers or not.
Changed rmsd for rms
Included tests to the implemented functions to check new commits don't mess things up