On Dec 1, 2009, at 4:19 PM, Gerd Menche wrote: > I'm not sure, if the vdw calculation in forcefieldghemical is correct.
Tim's the one who implemented the Ghemical force field, but I know he worked directly from the GPL'ed Ghemical code. I *can* vouch that our implementation exactly matches the Ghemical energies to 0.001 kcal/mol, and our analytical gradients validate against our energies. So while I no longer have the Ghemical code on my disk, I suspect this is an error in the Ghemical implementation itself. Tim, any thoughts? -Geoff ------------------------------------------------------------------------------ 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
