Activity

From 11/20/2019 to 12/19/2019

12/19/2019

10:12 am Revision 349fe0eb (dockonsurf): Changed the DockOnSurf_path location. Its location should now be ...
Carles Marti
10:04 am Revision 3389cb7c (dockonsurf): Revert "Changed the DockOnSurf_path location variable to be a rel...
This reverts commit 5c78fefec772643d79cabc9f2e2bd8adbd42c33d. Carles Marti

12/18/2019

05:03 pm Revision 5c78fefe (dockonsurf): Changed the DockOnSurf_path location variable to be a relative path
Carles Marti

12/17/2019

10:05 am Revision 36f722bc (dockonsurf): Added the possibility to carry out coadsorption. By adding the -b...
Carles Marti

12/06/2019

06:33 pm Revision 5062664f (dockonsurf): Added temporary vim files to .gitignore (.swp files)
Carles Marti

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... Carles Marti

11/27/2019

05:54 pm Bug #2676 (Resolved): Wrong geometry taken for adsorption
Carles Marti
04:08 pm Revision 454be75d (dockonsurf): Now dockonsurf takes the geometry of the optimized most stable co...
Carles Marti
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... Carles Marti
03:00 pm Revision a63e902e (dockonsurf): Corrected a typo in the comments
Carles Marti
02:33 pm Revision 49056993 (dockonsurf): Disabled the suppression of some restart files, while preserving ...
Carles Marti
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