Hi, Sorry for the late reply but you are correct about the Van der Waals interaction. I've just commited a corrected version to svn trunk with correct analytical gradients. Thanks for the vdw.cpp file, this made it very easy to check the energies.
Thanks, Tim On Sat, Dec 5, 2009 at 4:55 AM, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: >> I made up a little tool showing the >> difference between ghemical vdw values >> and those calculated by hand. > > So, I'm assuming that you'd rather us match the correct formula than the > Ghemical implementation. That's fine with me, as long as we update our > analytical gradients too. > > If you send me a patch, I'll incorporate it ASAP. > > Thanks very much for the bug report, > -Geoff > > P.S. Out of curiosity, why are you focusing on forcefieldghemical? Compared > to MMFF94 or UFF, it seems like there's limited usefulness. > ------------------------------------------------------------------------------ > Join us December 9, 2009 for the Red Hat Virtual Experience, > a free event focused on virtualization and cloud computing. > Attend in-depth sessions from your desk. Your couch. Anywhere. > http://p.sf.net/sfu/redhat-sfdev2dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Join us December 9, 2009 for the Red Hat Virtual Experience, a free event focused on virtualization and cloud computing. Attend in-depth sessions from your desk. Your couch. Anywhere. http://p.sf.net/sfu/redhat-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
