> I don't know whether people would like to implement this new GAFF2 into > BABEL...............
Sure, although as David van der Spoel mentioned, there was a considerable effort in updating the parameters and typing recently. Personally, I'd push to see if the GAFF2 developers can set up a test/validation set, much like MMFF94. That had a set of ~700-800 molecules with assigned types and validated energies. If there were a validation set (and ideally a publication) it would be much easier to ensure reliable implementations in Open Babel (or RDKit or ..) Who would be a good contact person? Cheers, -Geoff ------------------------------------------------------------------------------ What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic patterns at an interface-level. Reveals which users, apps, and protocols are consuming the most bandwidth. Provides multi-vendor support for NetFlow, J-Flow, sFlow and other flows. Make informed decisions using capacity planning reports.http://sdm.link/zohodev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
