On 22 okt 2014, at 15:21, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote:
>> I am using the developer version in my programs, I have to use that, please >> help me understand why the developer version of openbabel has problem to >> match cc and cd atom types. > > The difference is that I noticed v2.3.2 was still using the Ghemical force > field as the default, which isn't a good thing. You definitely want atom > typing and energies from MMFF94, which is what's used in the developer > "master" version. > > Hope that helps, We are using Gaff. But openbabel uses an internal type first, right? > -Geoff > > > ------------------------------------------------------------------------------ > Comprehensive Server Monitoring with Site24x7. > Monitor 10 servers for $9/Month. > Get alerted through email, SMS, voice calls or mobile push notifications. > Take corrective actions from your mobile device. > http://p.sf.net/sfu/Zoho > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
