Re: partial charges

From: David A. Case <>
Date: Mon 24 Jun 2002 18:52:47 -0700

On Mon, Jun 24, 2002, Osvaldo Santos-Filho wrote:

> I would like to know if you can send me a table (or list) of partial charges
> for each atom of each of the essential aminoacids, as calculated by AMBER
> (RESP method).

See the following paper:

%A W.D. Cornell
%A P. Cieplak
%A C.I. Bayly
%A I.R. Gould
%A K.M. Merz, Jr.
%A D.M. Ferguson
%A D.C. Spellmeyer
%A T. Fox
%A J.W. Caldwell
%A P.A. Kollman
%T A second generation force field for the simulation of proteins, nucleic
acids, and organic molecules
%J J. Am. Chem. Soc.
%V 117
%P 5179-5197
%D 1995

If you need an electronic version of this, you could extract the information
from the parameter/topology libraries themselves. Go to the "amber force
field parameter files" link at the amber web site.

..good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Mon Jun 24 2002 - 18:52:47 PDT
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