From owner-chemistry*- at -*ccl.net Tue Mar 20 22:57:01 2007
From: "Arindam Ganguly arindamganguly__gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: Replica exchange molecular dynamics REMD
Message-Id: <-33859-070320223212-25823-zaeHF4OFT+R4W6wWodnm+g[a]server.ccl.net>
X-Original-From: "Arindam  Ganguly" <arindamganguly##gmail.com>
Date: Tue, 20 Mar 2007 22:32:08 -0400


Sent to CCL by: "Arindam  Ganguly" [arindamganguly|gmail.com]
Hi All Computational Chemist,
i am trying to run a Replica exchange molecular dynamics calculation on a protein, i mean a 15peptide residue. i have access to both GROMACS(www.gromacs.org) and also VMD(http://www.ks.uiuc.edu/Research/vmd/). has anybody any REMD calculations using these packages. any help, i mean tutorial, any sample run information, is highly appreciated. thanks.

Arindam Ganguly
Graduate Student
UMKC-Dept. of Chemistry