[gmx-users] appropriate values fot tau_t and tau_p

Rolf Erwin Isele-Holder Rolf.Isele at rwth-aachen.de
Fri Jul 24 10:51:16 CEST 2009

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?


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