> I've recently been writing some code to automatically write GAMESS input > files for me. As these files require a point group it would be advantageous > to determine this automatically from a geometry. Unfortunately I'm having > some difficulty accessing the OBPointGroup class with the python bindings. > I'm not sure if this is a problem with how i'm trying to access the class or > a bug in the python bindings. I would greatly appreciate any help or advise > you can offer.
It's simple enough to add the OBPointGroup to the python bindings, but it won't be enough. I'd also like to see GAMESS input files with automatic point groups. The problem is that GAMESS expects a particular frame of reference once you've specified, say C2V, and also expects only the symmetry-unique atoms. The OBPointGroup code is not yet at that level of sophistication. (Indeed, I think I may need to use a different implementation that was given to me -- I'm happy if someone wants to adapt it.) Sorry I can't be more help, -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
