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

From: Alberto Sergio Garay <sgaray.fbcb.unl.edu.ar>
Date: Fri, 10 Oct 2008 07:54:22 -0300

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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Received on Sun Oct 12 2008 - 05:12:16 PDT
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