Activity
From 11/18/2019 to 12/17/2019
12/17/2019
- 10:05 am Revision 36f722bc (dockonsurf): Added the possibility to carry out coadsorption. By adding the -b...
12/06/2019
12/05/2019
- 11:21 am Bug #2691 (New): Geometry optimization of the isolated molecule
- The program doesn't notice when the geometry optimization of the isolated molecule doesn't converge. It proceeds to t...
11/27/2019
- 05:54 pm Bug #2676 (Resolved): Wrong geometry taken for adsorption
- 04:08 pm Revision 454be75d (dockonsurf): Now dockonsurf takes the geometry of the optimized most stable co...
- 04:07 pm Bug #2676 (Resolved): Wrong geometry taken for adsorption
- On the adsorption of the molecule, dockonsurf takes the initial geometry of the isolated molecule and not the optimiz...
- 03:00 pm Revision a63e902e (dockonsurf): Corrected a typo in the comments
- 02:33 pm Revision 49056993 (dockonsurf): Disabled the suppression of some restart files, while preserving ...
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