Re: Question on 2 stage RESP fit

From: M. L. Dodson <bdodson_at_scms.utmb.EDU>
Date: Thu 12 Dec 2002 07:05:15 -0600 (CST)

On 12 Dec, Ambarish Nag wrote:
> I am trying to get the charges for a protonated non terminal Glutamic Acid
> residue(the carboxylate group in the side chain is protonated)which is
> capped at the N terminus by a acetyl group and at the C terminus by an
> amine group.

[details on resp question elided]

I'm sure you will get a detailed answer on resp charge fitting from someone
else on the list, but I would like to point out that the protonated glutamate
residue is available as part of the residues described in the amber force field
files. It is residue glh. The FF files are available from the amber web
site. Like resp, they are freely available.

Bud Dodson

> Thanking you,
> Ambarish Nag.
> Graduate Student
> Department of Chemistry
> University of Chicago.

M. L. Dodson                      
409-772-2178                                FAX: 409-772-1790
Received on Thu Dec 12 2002 - 05:05:15 PST
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