Hi guys! I want to add a specific type of partial atomic charge (e.g gasteiger) to a mol2 file without taking into account the partial charges already present in the input file. If I use openbabel with the following command:
obabel input.mol2 --partialcharge gasteiger -O output.mol2 I obtain that the partial atomic charges of the output is different from that of input but the global charge of molecule (sum of values in column 9) is maintained equal to that of input file. Please, does anybody know if there is a way to calculate the partial charges independently from those of input file? -- View this message in context: http://forums.openbabel.org/how-2-calculate-partial-charges-indipendently-from-those-of-input-file-tp3873805p3873805.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ 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
