Hi,
I am trying to calculate bulk modulus of an amorphous polymer by fluctuation properties. I was wondering the effect of the Pdamp (and Tdamp) parameter on the fluctuation and the mean values of Volume (in this case). For a value of Pdamp 1000fs, at a pressure of 0 atmosphere, while the mean value of pressure seems reasonable the variance seems very high(wrt to the mean value). However the values of volume(mean and variance) apparently seems ok, but since the variance of the pressure is very high i was wondering the reliability of my conclusions (of bulk modulus in the particular case). Thanking in advance.
Thanks
Arnab
Arnab,
Pressures normally fluctuate a lot, especially for
liquid simulations. Your Pdamp value seems reasonable.
I think you're safe looking at the averages and
drawing conclusions.
Paul
Hi,
I am trying to calculate bulk modulus of an
amorphous polymer by
fluctuation properties. I was wondering the effect
of the Pdamp (and
Tdamp) parameter on the fluctuation and the mean
values of Volume (in
this case). For a value of Pdamp 1000fs, at a
pressure of 0 atmosphere,
while the mean value of pressure seems reasonable
the variance seems
very high(wrt to the mean value). However the values
of volume(mean and
variance) apparently seems ok, but since the
variance of the pressure is
very high i was wondering the reliability of my
conclusions (of bulk
modulus in the particular case). Thanking in
advance.
Thanks
Arnab
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