> I am trying to assign the Gasteiger partial charges to all the atoms. > However, when I implemented the algorithm in molchrg.cpp (separate from > OpenBabel), the sum of my partial charges is always 0 whereas the sum of > OpenBabel partial charges is sometimes 0, -1, or 1.
Open Babel has "seed charges" for things like carboxylic acids, or protonated NH4+ groups. I expect that's the difference. Gasteiger charges don't take the charge of the species into consideration in any other way. -Geoff ------------------------------------------------------------------------------ RSA(R) Conference 2012 Mar 27 - Feb 2 Save $400 by Jan. 27 Register now! http://p.sf.net/sfu/rsa-sfdev2dev2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
