[gmx-users] liquid?

[nicolas Dinter]

Dear David,

See the atached file: msd.jpg.
That's doesn't look like as a liquid.

Thank you.

Nicolas Dinter

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]On Behalf Of David van der Spoel
Sent: mardi 8 juin 2004 18:49
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] liquid?


On Tue, 2004-06-08 at 07:34, nicolas Dinter wrote:
> Dear Gromacs users,
>
> I have done a NPT simulation for the Benzene (120 molecules/ 1bar/ 300K).
I
> optain good values for box size and density but when I have a look in the
> ngmx animation, benzene seems to be solid! Moreover, from this point, if I
> increase the Temperature and the pressure to 673K and 150 bar there is not
> change for the box-size and molecules just vibrate.
> If there somebody who can explain me why?
Are you looking at the right stuff? Check the diffusion using g_msd...

> thanks.
> nicolas dinter.
>
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--
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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