> 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
