[gmx-users] pressure in NVT simulations
David van der Spoel
spoel at xray.bmc.uu.se
Thu Apr 3 13:56:01 CEST 2003
On Thu, 2003-04-03 at 14:00, Ester Chiessi wrote:
> 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.
I'm not sure g_density is correct, does it use the mass in the tpr file?
Otherwise editconf might compute it for you.
What should the density be?
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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