[gmx-users] high temperature and compressibility and ...

[David]

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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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular 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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