[gmx-users] RE: Benzene again2

nicolas Dinter dinter at rc.m-kagaku.co.jp
Tue Jul 6 13:41:53 CEST 2004

Dear David,

I used the Gromacs Force field.
Why simulate a so long simulation?


-----Original Message-----
From: David [mailto:spoel at xray.bmc.uu.se]
Sent: mardi 6 juillet 2004 20:35
To: nicolas Dinter
Subject: RE: Benzene again2

On Tue, 2004-07-06 at 13:12, nicolas Dinter wrote:
> David,
> After manny simulations I always get a strange msd (see atached
> is half lower than the experimental data. How can I let the Benzene moving
> like in liquid in the equilibrium state?
Force field can be wrong. Have you tried OPLS? Also you simulate at
least 500 ps.

Let's move this discussion to the gmx-users list, such that other people
can profit from it as well.
> thanks.
> Nicolas
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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