AMBER Archive (2008)

Subject: AMBER: Question about resp charges for a charged molecule...

From: Alberto Sergio Garay (sgaray_at_fbcb.unl.edu.ar)
Date: Fri Oct 10 2008 - 05:54:22 CDT

Dear all

My name is Sergio Garay and I have some doubt about some of my
results. I have obtained the resp charges of my molecule using gamess'
ESP grid. I employed 6-31G* basis set in HF calculus. My molecule is
charged +1 and I have obtained partial charges on some of the atoms
very large. For instance, I have a +5 charge on one of my atoms. Is
this reasonably? Could anyone give me any clue about how to
parametrize the charge of a molecule as mine (molecule with a positive
charge).

Thank you in advance. 

-- 
Dr. Sergio Garay
Facultad de Bioquimica y Cs. Biológicas
Universidad Nacional del Litoral
Santa Fe - Argentina
C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA
Argentina
Ph. +54 (342) 4575-213
Fax. +54 (342) 4575-221

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