> Now my question is why this happens, even when I > run obminimize and I explicitly ask to use MMFF94 (not MMFF94s)
The forcefieldmmff94.cpp file (and thus the resulting library) include global objects for both MMFF94 and MMFF94s. If you split the code, you could obviously do away with the "duplication," but for logical reasons, the underlying code is identical for both methods -- just slight differences in the parameters. Hope that helps, -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
