AMBER Archive (2002)

Subject: Re: Question on 2 stage RESP fit

From: M. L. Dodson (bdodson_at_scms.utmb.EDU)
Date: Thu Dec 12 2002 - 07:05:15 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                                bdodson_at_scms.utmb.edu
409-772-2178                                FAX: 409-772-1790