[gmx-users] liquid?

[David van der Spoel]

On Tue, 2004-06-08 at 12:16, nicolas Dinter wrote:
> Dear David,
> 
> See the atached file: msd.jpg.
> That's doesn't look like as a liquid.
It's freezing indeed... 

How about energies and temperatures? 
> 
> 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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> 
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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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++