AMBER Archive (2000)

Subject: RESP question

From: CRAIG ANTHONY MARHEF (CMARHEFKA_at_utmem1.utmem.edu)
Date: Fri Jan 28 2000 - 14:24:42 CST


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