Re: Pressure Discrepancy

From: Richard Wood (
Date: Thu Mar 29 2007 - 17:44:41 CDT

I just had this second thought. Couldn't one find this decorrelation time much EASIER by calculating and then plotting the running average pressure as a function of time and looking at the graph to see how long it takes for the graph to level off to some "constant" value? I'm sure you must have data for the pressure every x number of steps. It would be real easy to compute the time average and plot it out (again using MS Excel).

"The pressure autocorrelation function you would want to calculate is
<P(t)P(0)> and the decorrelation time would be related to how long it
takes the system to approach a constant value. "

Good simulating,

Richard L. Wood, Ph. D.
Computational Chemist
Cockeysville, MD 21030


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