|Posted on Sunday, January 09, 2005 - 5:18 pm: |
Is there way to modify the default job options? Specifically, I'd like to change the NSTEP parameter in GAMESS and supply the XYZ keyword in MOPAC 7. It's more of an issue for GAMESS, since the additional keyword function in WebMO only modifies the $CONTROL card, which is not where the NSTEP parameter belongs.
I'm not averse to tinkering with WebMO a bit, but I'd rather not mess with the GAMESS/MOPAC code itself. Thanks!
|Posted on Sunday, January 09, 2005 - 7:37 pm: |
You can trivially make these changes by editing the WebMO job template files. These files (mopac.tmpl and gamess.tmpl) are located in the webmo_cgi/interfaces directory. The format of these files is rather self explanitory, but details can be found in the administrative help pages.