> I would like to use Babel to assign charges to a Metal Organic Framework > structure. I do not need any format conversion.
The problem is the "metal" in M.O.F. I suspect you have a metal which is not in the parameterization for Gasteiger charges. You can try MMFF94 charges, but depending on your structure, that may not work either. The Qeq and QTPIE methods will assign charges to every element, although they are not necessarily as reliable as Gasteiger or MMFF94 as a predictor of the molecular electrostatic potential. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Assistant Professor, Department of Chemistry University of Pittsburgh http://hutchison.chem.pitt.edu/ Office: (412) 648-0492 ------------------------------------------------------------------------------ What You Don't Know About Data Connectivity CAN Hurt You This paper provides an overview of data connectivity, details its effect on application quality, and explores various alternative solutions. http://p.sf.net/sfu/progress-d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
