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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