AMBER Archive (2003)

Subject: Re: AMBER: RESP charge

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Nov 17 2003 - 16:27:25 CST

Dear Youyi Peng,

> In a old poster 2002, you recommended a simple procedure to
> calculate
> RESP charges. This poster is followed. Now I also want to calculate
> RESP
> charges for a system consisting of several fragments which includes a
> Mg
> ion. I wonder if I can use this simple procedure to do the calculation
> or I
> have to go the traditional method. It seems antechamber doesn't
> recognize Mg.

We hope to release RED (http://www.u-picardie.fr/labo/lbpd/RED/) this week...
We just checked and models which include Mg++ or Na+ ion are well handled...

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

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