[gmx-users] high temperature and compressibility and ...
spoel at xray.bmc.uu.se
Sat Jul 5 15:59:01 CEST 2003
On Sat, 2003-07-05 at 10:26, s8026264 wrote:
> Dear All
> I want to use NPT ensemble with high temperature (400 K).
> My solvent is water.
> parameter for p-coupling that I use :
> Pcoupl = Berendsen
> pcoupltype = isotropic
> tau_p = 0.5
> compressibility = 4.5e-5
> ref_p = 1.0
> Is it true for this temperature (400 K).
Actually the compressibility is probably not correct since you're over
100 degrees. You want to change the tau_p to something larger (2 ps or
so) since you'll have large fluctuations in the pressure.
> Best regard
> Mojtaba Alaei
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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