Quoting Alberto Sergio Garay <sgaray.fbcb.unl.edu.ar>:
> 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.
Using HF/6-31G* GAMESS and Gaussian provide the same ESP grid
(Connolly surface or CHELPG algo.) _if_ the molecular orientation of
the structure used in MEP computation are the same.
> 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?
You clearly have a problem.
> Could anyone give me any clue about how to parametrize the
> charge of a molecule as mine (molecule with a positive charge).
You could try to run R.E.D.
http://q4md-forcefieldtools.org/RED/
You have to prepare a p2n file...
See
http://q4md-forcefieldtools.org/Tutorial/
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#2
regards, Francois
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Received on Sun Oct 12 2008 - 05:12:51 PDT
