Re: AMBER: mm-pbsa:- atom charges and radii ?

From: Ray Luo <rluo.uci.edu>
Date: Mon, 10 May 2004 23:21:06 -0700

>There, to my knowledge, has not been an update of the continuum radii for
>use with the AMBER force field; there is nice work by Banavali and Roux
>how did extensive MD and FEP calculations to develop a more consistent set
>of continuum radii for use with the all-atom CHARMM27 force field.
>
>
If you can get a hold of the amber8 distribution, the PBSA utility
program has a set of radii definition for parm94/parm99 charges. They
are optimized with experimental solvation free energies as benchmark.
This is done for proteins only at the moment. 

-- 
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528         Lab: (949)824-9562
Fax: (949)824-8551          e-mail: rluo.uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
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Received on Tue May 11 2004 - 19:53:00 PDT
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