[gmx-users] liquid?

David van der Spoel spoel at xray.bmc.uu.se
Tue Jun 8 11:49:06 CEST 2004

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 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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