> forcefield calculations. In order to copy the internal charges to your > external object "mol" you need to call ff.GetPartialCharges(mol). (see
Keep in mind that only MMFF94 uses a partial charge model. UFF has no partial charge model, and GAFF uses Gasteiger charges if nothing else is available. If you want to assign different partial charges, the best approach is to use the OBChargeModel classes (introduced in version 2.3.x): http://openbabel.org/api/2.3/classOpenBabel_1_1OBChargeModel.shtml Hope that helps, -Geoff ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
