[gmx-users] Calculated and g_energy averages differ

Berk Hess gmx3 at hotmail.com
Tue Dec 7 16:42:55 CET 2004


This question has been asked before a few months ago.

The g_energy average should be more accurate as it is calculated
from all the values from the simulation, not only the ones that you
get in the .xvg file.

But there is a bug in eneconv when step numbers in energy files
do not start at zero (as you get when you have used tpbconv to
continue runs). This bug causes the averages of g_energy to be
It has been fixed in CVS.
We want to release a new version soon, but this is taking a bit longer
than expected.
If you have used tpbconv to continue runs, you should use the eneconv
from CVS to get the correct averages.


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