[gmx-users] pressure scaling

Berk Hess gmx3 at hotmail.com
Mon Aug 2 11:17:56 CEST 2004

A smaller tau_p is not the solution.
If anything, it should be larger.
What matters in Berendsen pressure coupling is the ratio:
So even if tau_p seems reasonable, the scaling may go wrong
due to a too large compressibility value.
I don't know which value you have used and which value you
should use for your system.

>   Try to use lower tau_p (maybe 3ps?).
>On Aug 2, 2004, at 9:31 AM, nicolas Dinter wrote:
>>Dear Gromacs users,
>>I am performing simulation on diphenyl carbonate and I get the presure
>>scaling error.
>>I used a small pression about 1 bar, tau_p = 10 ps and my time scale is
>>0.0005 ps.
>>The NVT simulation runs well, to solve this problem for hight pressure is
>>easier but low pressure knowing that this error is related with tau_p and
>>timestep I would like to know how to fix it.
>>Thank you.

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