Activity
From 12/22/2019 to 01/20/2020
01/20/2020
- 02:43 pm Revision aa4d21b6 (dockonsurf): Merge branch 'master' of http://forge.cbp.ens-lyon.fr/git/dockonsurf
- 02:42 pm Revision 2137c2de (dockonsurf): Now modules/fe_change.sh works even if the surface file ends with...
- 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...
01/16/2020
- 11:32 am Revision e75a54af (dockonsurf): Removed the possibility to remove hydrogens from the RMSD check. ...
01/07/2020
- 04:27 pm Revision bee0ab0d (dockonsurf): If dockonsurf.sh is called with the only_iso flag (-i or --only-i...
- 04:09 pm Revision 088cfdb3 (dockonsurf): Added the possibility to control the rmsd threshold in the check ...
01/06/2020
- 04:58 pm Revision afd5ca03 (dockonsurf): Added the possibility to remove hydrogens during the calculation ...
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...
12/31/2019
- 06:17 pm Revision 76cb4d88 (dockonsurf): Sets the initial step number of the refinment calculation not to ...
- 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...
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...
12/27/2019
- 06:31 pm Revision 5e7ff4c9 (dockonsurf): Once the adsorption input is typed the script puts itself to run ...
12/26/2019
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