From 12/22/2019 to 01/20/2020


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


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


04:27 pm Revision bee0ab0d (dockonsurf): If 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


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


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


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


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?
Stephan Steinmann


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


12:10 am Revision e195d9b7 (dockonsurf): Merge branch 'master' of
Carles Marti
12:09 am Revision 89eb5a46 (dockonsurf): Changed the DockOnSurf_path location. Its location should now be ...
Carles Marti
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