From owner-chemistry@ccl.net Sun Aug 28 22:27:37 2005
From: "CCL" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: Re: CCL: W:Calculation of the electrost potential of a single surface in a crysta
X-Original-From: FyD <fyd]~[u-picardie.fr>
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Date: Mon, 18 Jul 2005 18:34:27 +0200
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Sent to CCL by: FyD [fyd]~[u-picardie.fr]
Quoting CCL <owner-chemistry]~[ccl.net>:

> Sent to CCL by: "Adrian  Villegas" <adriano]*[eps.mcgill.ca>

Did you look at our program RESP ESP charge Derive (R.E.D. version II)
http://www.u-picardie.fr/labo/lbpd/RED/

> Has any of you calculated the electrostatic potential using (Gaussian 03)
> for a particular face of a crystal?

In R.E.D., you can control the molecular orientation of your systems...

> I assume that I have to define a specific grid for that particular face
> in order to distinguish it from the overall electrostatic potential estimated
> for the entire molecule.
> How should I do this?

You might find information about what you want to do in
http://www.u-picardie.fr/labo/lbpd/RED/RED-II.pdf

Regards, Francois

-- 
  F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
       --
http://www.u-picardie.fr/labo/lbpd/FyD.htm