[gmx-users] [Fwd: PRODRG]

David spoel at xray.bmc.uu.se
Mon May 24 10:53:41 CEST 2004

-----Forwarded Message-----
From: nicolas Dinter <dinter at rc.m-kagaku.co.jp>
To: spoel at xray.bmc.uu.se
Subject: PRODRG
Date: Mon, 24 May 2004 09:55:41 +0900

Mr. Van der Spoel,

I used the PRODRG server web site to get the topology file for my molecule
(Benzenemethannethiol) and I get high energies: for a 150 molecules system:
Ebond=8e4 , Eangle=2e5, E pot 1.2e5, Etot=2.1e5, Ecoulomb=50 (KJ/mol). Do I
have to check the force field parameters obtained by this program?
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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