> How are partial charges calculated when selected from atom properties? Are
> they Gasteiger-Marsili charges?
Yes. We've discussed adding an option to select different charge models, but
for now the default is Gasteiger-Marsili sigma charges.
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison.chem.pitt.edu/
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