Dear amber users,
I have a question regarding RESP fitting of a small molecule in which heavy
atoms are to have equivalent charges. I have two examples of this in one
molecule, e.g. a nitro group in which the oxygens are to be equivalent and a
trifluoromethyl group where the fluorines are to be equivalent.
My question is at which stage of a two stage fitting should these atoms be made
equivalent?
Thanks for the input
Craig Marhefka
Department of Pharmaceutical Sciences
The University of Tennessee Memphis
cmarhefka_at_utmem.edu
901-448-7530
Received on Fri Jan 28 2000 - 12:24:42 PST
