[gmx-users] appropriate values fot tau_t and tau_p

Berk Hess gmx3 at hotmail.com
Fri Jul 24 12:12:39 CEST 2009


You do not mention your the values you tried, nor other critical mdp parameters,
nor the property you are looking for, so it is difficult to help you.

In general, the larger you make tau_t and tau_p, the better things should get.
tau_p should be larger than tau_t, otherwise you might induce oscillations
by couplings between the thermo and barostat.


> From: Rolf.Isele at rwth-aachen.de
> To: gmx-users at gromacs.org
> Date: Fri, 24 Jul 2009 10:51:16 +0200
> Subject: [gmx-users] appropriate values fot tau_t and tau_p
> Dear all,
> I'm trying to receive thermal properties of a LJ liquid by performing a NPT simulation. To ensure the simulation is in the canonic ensemble, I've chosen the Nose-Hoover thermostat and the Parrinello-Rahmann barostat. I performed several runs with different values for tau_t and tau_p. The results showed, that the property which I am looking for depends on the value of these two parameters. Does anybody know, how to chose these values to get fluctuations, which correspond to the canonical ensemble?
> Rolf
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