[gmx-users] Re: g_energy average --- bug?
pimlists at googlemail.com
Thu Mar 2 13:59:48 CET 2006
From: pim lists <pimlists at googlemail.com>
Date: Mar 2, 2006 12:17 PM
Subject: Re: g_energy average --- bug?
To: gmx-users at gromacs.org
Date: Thu, 2 Mar 2006 10:49:38 +0100
> From: "Fernando Mattio" < mattiofer at gmail.com>
> Subject: [gmx-users] g_energy average --- bug?
However, the average that I got from g_energy was 264,694 K. I really can
> not understand why this difference, it should be some value between 261 K
> and 263,5K. Is it a bug from g_energy? Should I trust in this average even
> knowing that the temperature accordind to the temperature file didn´t
> reached this value?? I wait for kind informations.
As far as I know g_energy averages and rmsd values that are given in stdout
are always a bit off. You should only use those for rough information. It
gets even worse when you have separate ener.edr files that you look at in a
You still can get correct data though: to get those, perform g_analyze over
the resulting energy.xvg file. In any case g_analyze will give you more
options to analyze the data ( e.g. test for error estimates etc). The
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