[gmx-users] pressure in NVT simulations

[Ester Chiessi]

David van der Spoel wrote:

> On Thu, 2003-04-03 at 10:08, Ester Chiessi wrote:
> > Hi ,
> >
> > I have a doubt. Are pressure values meaningful in NVT molecular dynamics
> > simulations?
> > I 'm obtaining pressure values around (1000 +/- 1000) bar.
> >
> yes, that means your density is too high (unless you want high
> pressure...)
>

Calculated by g_density total density is 1.01483 g/cm3. Partial densities
across box range from 0.97 to 1.05 g/cm3.The system to simulate is a hydrogel
10% w/v at 303 K.

> > Thanks
> >
> > Ester
> >
> >
> > --
> > Ester Chiessi
> > Dipartimento di Scienze e Tecnologie Chimiche
> > Universita' di Roma "Tor Vergata"
> > Via della Ricerca Scientifica
> > 00133 Roma (Italy)
> > http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
> > e-mail: ester.chiessi at uniroma2.it
> > Phone: 39*6*72594462
> >        39*6*72594874
> > Fax:39*6*72594328
> >
> >
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> --
> Groeten, David.
> ________________________________________________________________________
> Dr. David van der Spoel,        Dept. of Cell & Mol. Biology
> 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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--
Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462
       39*6*72594874
Fax:39*6*72594328