On Wed, May 21, 2003, Michal Otyepka wrote:
>
> the AMBER force field equations contain only coulombic and LJ 6-12 terms
> for non-bonding interactions. Could anyone tell me, please, why does AMBER
> correctly describe H-bonds without LJ 10-12 term? Why is combination of
> LJ 6-12 and Coulombic terms sufficient and succesful? (What article should
> i read?)
Treating H-bonds as electrostatic entities has a long history in force fields.
A good place to start is here:
%A A.D. MacKerell, Jr.
%T Atomistic models and force fields
%B Computational Biochemistry and Biophysics
%E O. Becker
%E A.D. MacKerell
%E B. Roux
%E M. Watanabe
%I Marcel Dekker
%C New York
%D 2001
%P 7-38
Also, some information is contained in the original Amber force field papers:
%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
...good luck...dac
--
==================================================================
David A. Case | e-mail: case.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
==================================================================
Received on Thu May 22 2003 - 18:53:01 PDT
