Subject: Re: CCL:ESP calculation

From: FyD <fyd_at_u-picardie.fr>
Date: Mon, 16 Feb 2004 20:18:23 +0100 (CET)

Dear Nadtanet Nunthaboot,

>     I want to calculate/generate ESP charge of small molecules  from 
> g98 program. How can I calculate it? Which command that I can generate
> ESP charge of one small molecule which many conforamations? I will 
> appreciate for informations  about ESP calculation.  

There are different/numerous ESP charge models, see for instance
http://signe.teokem.lu.se/~emma/Poster/

Concerning ESP charges used in AMBER force fields (RESP mainly, now), you can
use our prog. RED, http://www.u-picardie.fr/labo/lbpd/RED/, to derive them. All
is done automatically and you will find tutorials in the RED manual.

Regards, Francois

F.-Y. Dupradeau
 --
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France
 --
http://www.u-picardie.fr/labo/lbpd/fyd.htm