AMBER Archive (2002)

Subject: Re: partial charges

From: David A. Case (case_at_scripps.edu)
Date: Mon Jun 24 2002 - 20:52:47 CDT

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:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================