[MMTK] Barostat not working properly (Argon example)
akring1729 at gmail.com
Tue Aug 21 09:14:49 UTC 2007
I'm using MMTK-2.5.20 and I have experienced a little trouble with the
barostat-object (the pressure is not constant) when working within the
NPT-ensemble. Therefor, I tried to run the argon example included with
the MMTK modules.
There are no problem running the argon.py script - it generates a
argon_npt.nc file. When I extract the pressure (and the temperature) as
a function of time from the trajectory in this file, I get the following
As seen in this plot the pressure it not constant even though a barostat
object is added to the universe in the argon.py file? Why is this the case?
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
Any ideas for what could be wrong?
More information about the mmtk