Activity

From 12/23/2019 to 01/21/2020

01/21/2020

03:14 pm Revision 3ba3c134 (dockonsurf): In the case of launching dockOnSurf.sh with the only-refinement f...
Carles Marti
11:20 am Bug #2729 (New): Refinement calculations with a relaunched and analyse directories already present
Since commit 5e7ff4c96acf8d1a1ac28445f1d4556034ba9605 , when "dockonsurf.sh" is called with the "refinement-only" fla... Carles Marti

01/20/2020

02:43 pm Revision aa4d21b6 (dockonsurf): Merge branch 'master' of http://forge.cbp.ens-lyon.fr/git/dockonsurf
Carles Marti
02:42 pm Revision 2137c2de (dockonsurf): Now modules/fe_change.sh works even if the surface file ends with...
Carles Marti
02:31 pm Bug #2727 (New): fe_change.sh adds blank lines between surface and molecule
When the .xyz surface file has final blank lines, script modules/fe_change.sh adds them between the surface and the m... Carles Marti

01/16/2020

11:32 am Revision e75a54af (dockonsurf): Removed the possibility to remove hydrogens from the RMSD check. ...
Carles Marti

01/07/2020

04:27 pm Revision bee0ab0d (dockonsurf): If dockonsurf.sh is called with the only_iso flag (-i or --only-i...
Carles Marti
04:09 pm Revision 088cfdb3 (dockonsurf): Added the possibility to control the rmsd threshold in the check ...
Carles Marti

01/06/2020

04:58 pm Revision afd5ca03 (dockonsurf): Added the possibility to remove hydrogens during the calculation ...
Carles Marti

01/01/2020

08:55 pm Bug #2691: Geometry optimization of the isolated molecule
The program doesn't notice when geometry optimization doesn't converge. It proceeds to the next step as if the geomet... Carles Marti

12/31/2019

06:17 pm Revision 76cb4d88 (dockonsurf): Sets the initial step number of the refinment calculation not to ...
Carles Marti
06:14 pm Bug #2706 (New): Initial step on relaunch calculation for refinement.
When carrying out the calculations for refinement of the adsorbed species structure, the restart file from the former... Carles Marti

12/30/2019

02:14 pm Support #2705 (New): mol to xyz
The script looks somewhat redundant with babel and/or rdkit.
Maybe the overall workflow could also be simplified?
h...
Stephan Steinmann

12/27/2019

06:31 pm Revision 5e7ff4c9 (dockonsurf): Once the adsorption input is typed the script puts itself to run ...
Carles Marti

12/26/2019

12:10 am Revision e195d9b7 (dockonsurf): Merge branch 'master' of http://forge.cbp.ens-lyon.fr/git/dockonsurf
Carles Marti
12:09 am Revision 89eb5a46 (dockonsurf): Changed the DockOnSurf_path location. Its location should now be ...
Carles Marti
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