On 2013-02-04 17:18, Geoffrey Hutchison wrote: >> * Are there cases where MMFF94s should be preferred to Ghemical? > > Everything. The heuristic should be something like "MMFF94 if it works, UFF > otherwise." Ghemical is included for backwards-compatibility -- it was much > easier to implement than MMFF94. > >> * Is GAFF particularly good at any systems that the others handle poorly? > > It's the "Generalized Amber Force Field." It should be fairly good with > proteins, but I don't think it's been tuned for speed as much as MMFF94 and > UFF have been. > Speed? Should make no difference at all. Lennard Jones + Coulomb on point charges. It is rather not for proteins (that is regular Amber) but for small (organic) ligand molecules.
> -Geoff > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_jan > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_jan _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
