[gmx-users] pressure in NVT simulations

[David van der Spoel]

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?
> 

-- 
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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