Activity
From 11/22/2019 to 12/21/2019
12/19/2019
- 10:12 am Revision 349fe0eb (dockonsurf): Changed the DockOnSurf_path location. Its location should now be ...
- 10:04 am Revision 3389cb7c (dockonsurf): Revert "Changed the DockOnSurf_path location variable to be a rel...
- This reverts commit 5c78fefec772643d79cabc9f2e2bd8adbd42c33d.
12/18/2019
- 05:03 pm Revision 5c78fefe (dockonsurf): Changed the DockOnSurf_path location variable to be a relative path
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 ...
Also available in: Atom