[gmx-users] Re : NPT Simulation average pressure lower than Reference set pressure

Tsjerk Wassenaar tsjerkw at gmail.com
Sun Nov 2 18:35:08 CET 2014

> Pressure is incredibly noisy, and you're going to get a distribution of
values that varies wildly.  Think generally about the statistics: if you
were given three averages and standard deviations of -5.5 ± 85, -0.3 ± 93,
and 2.0 ± 96, would you be able to say that they are significantly
different from 1?

That really depends on the number of statistically independent observations
in the samples. Without those numbers, the question is pretty much
meaningless from the point of view of statistics.

In a simulation of 100 ps the number of uncorrelated frames is pretty low.



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