[gmx-users] [Fwd: PRODRG]

[David]

-----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.
________________________________________________________________________
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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