On Oct 5, 2011, at 4:31 AM, green69 wrote: > Please, does anybody know if there is a way to calculate the partial charges > independently from those of input file?
The command you used would generate Gasteiger charges. If the input file already has Gasteiger charges, the result will be the same. If you want different charges, try a different charge model, like MMFF94, r QEq. Hope that helps, -Geoff ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
