Hi Geoff, thank you for your quick reply! Maybe I didn't express me very well, I'll try to explain. If I pass to obabel a file where there are no charges, it correctly generate gasteiger charges on the output. Anyway if I pass to babel a file with some dummy charges, where let say that the sum of them is an incorrect no integer number, it gives me an output where the sum of partial charges is still an incorrect no integer number.
I have some files with incorrect partial charges on them and I want to use openbabel to overwrite those charges with correct values. Please do you know if is there a way in openbabel to overwrite the partial charges of input file with new charges calculated by it? -- View this message in context: http://forums.openbabel.org/how-2-calculate-partial-charges-indipendently-from-those-of-input-file-tp3873805p3874985.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
