Ack, of course. Thanks very much for that Geoff - I have a Ce in the model I was testing, that's the issue.
Much appreciated! David On 1 August 2010 19:30, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: >> I've successfully used the UFF force field to minimize an OBMol. I'm >> now trying to use the Gaff, Ghemical and MMFF94 force fields, but none >> will work. > ... >> I have read a SMILES in and (unlike earlier) am beginning with zero >> positions for all atoms. > > Well, you haven't said what type of molecule you're using. My guess is that > it has an element which is not available in GAFF, Ghemical, or MMFF94. The > UFF is unique in having parameters for the entire periodic table. > > The other methods are designed for "standard organic" molecules. > > Hope that helps, > -Geoff ------------------------------------------------------------------------------ The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
