Hello All,
How are partial charges calculated when selected from atom properties? Are they Gasteiger-Marsili charges?
Thanks.
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: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/