[gmx-users] g_energy sum

Erik Lindahl lindahl at cbr.su.se
Fri Apr 27 13:02:07 CEST 2007


On Apr 27, 2007, at 12:24 PM, merc mertens wrote:

> the average energies from the log and the xvg do not match. does  
> anybody know what is wrong here?
> thank you in advance,

Nothing wrong. The statistics reported to stdout by g_energy is based  
on values from _all_ steps in the simulation, even those you didn't  
write to the energy file (how we do this is described in one of the  
appendices to the manual).

The average you calculate in xmgrace (or whatever) is only based on  
the steps you wrote the energy values.



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