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

s8026264 s8026264 at sepahan.iut.ac.ir
Sat Jul 5 13:51:01 CEST 2003

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).

Best regard

Mojtaba Alaei

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