[gmx-users] How g_energy program calculates the averages ?

Mark Abraham mark.abraham at anu.edu.au
Thu Mar 5 04:25:23 CET 2009

> My question is what these numbers mean and which of these 
> columns are used
> by g_energy program to calculate the average values (say average
> pressure)??
> Even if nstenergy = 250 and edr file has energies written after 
> every 0.5
> ps (250 steps), still g_energy calculates average pressure based on
> pressure values writen after each MD step i.e. 0.002 ps. why is 
> this so??

There's an appendix in the manual which discusses these kinds of issues. Please have a read of it and see if that enlightens you.
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