Atom typing for force fields is not done through the internal type translation. For fidelity, it is done by the force field code itself.
I haven't had time to look at code changes, but I suspect there have been GAFF patches since 2.3.2. Geoff On Wednesday, October 22, 2014, David van der Spoel <sp...@xray.bmc.uu.se> wrote: > > > On 22 okt 2014, at 15:21, Geoffrey Hutchison <geoff.hutchi...@gmail.com > <javascript:;>> 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 <javascript:;> > > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > > > ------------------------------------------------------------------------------ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net <javascript:;> > https://lists.sourceforge.net/lists/listinfo/openbabel-devel >
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