[MMTK] Barostat not working properly (Argon example)
akring1729 at gmail.com
Tue Aug 21 12:18:50 UTC 2007
> The quantity called simply "pressure" in the trajectories should more
> precisely be called "instantaneous pressure". It is a microscopic
> quantity, not a thermodynamic one. It fluctuates wildly and even becomes
> negative. Only its time average over times much longer than the barostat
> relaxation time can be interpreted as a thermodynamic pressure.
Ok, that explains it. I have read about this in M. P. Allen and D. J.
Tildesley book, 'Computer Simulation of Liquids' :-)
Is there a quick answer to how one can determine the relaxation time of
>> I extract the pressure values (in units of atm) in the following way
>> (pressure value number n from the trajectory in this example):
>> tr = Trajectory(None,'argon_npt.nc')
>> P[n] = tr[n]['pressure']/Units.atm
> This is perfectly correct. You can also retrieve the whole pressure time
> series at once using
> p = tr.pressure/Units.atm
Ok, this is nice to know :-)
Thanks for the quick answer.
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