Hi Geoff and Andreas, thanks a lot for your help! I checked out the OBChargeModel class and it is straightforward to use. I am quite happy to see that there are already 6 different methods to compute partial charges.
Cheers, Torsten > From: Andreas Kempe <a.ke...@isd.uni-hannover.de> > > Hi Torsten, > > ff.Setup(..) initializes an internal OBMol object that is used for the > forcefield calculations. In order to copy the internal charges to your > external object "mol" you need to call ff.GetPartialCharges(mol). (see > forcefield.cpp) > Similar functions exist for the coordinates, conformers, etc > (ff.GetCoordinates(mol), ff.GetConformers(mol), ff.GetAtomTypes(mol)). > The charges are then stored in the atom data "FFPartialCharge", see > below how you can access it. > atom.GetPartialCharges always yields the Gasteiger charges if I recall > correctly. [...] > Best regards > Andreas > From: Geoffrey Hutchison <geoff.hutchi...@gmail.com> > >> 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
