[gmx-developers] Fluctuations printed by mdrun

[Christian Mötzing]

Hi, I looked into g_energy. There is a -aver and -fluc option. Both give
me the same output:

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Potential                  -36331.7        290    1329.64   -2056.31
(kJ/mol)


Is the RMSD the fluctuation? What ist Tot-Drift?
Why do both option give the same ouput? Or am I looking in the wrong
ouput? With both options nothing seems to change in the generated
energy.xvg

Christian

Am Montag, den 29.11.2010, 12:47 +0100 schrieb Berk Hess: 
> I removed it because it requires storing more history over the whole
> system in checkpoint files.
> g_energy will print this for you.
> 
> Berk
> 
> On 11/29/2010 12:03 PM, Christian Mötzing wrote:
> > Hi,
> >
> > in version 4.0.x mdrun printed the fluctuations of a simulation (I am
> > doing a waterbox simulation) to the log file.
> >
> > In version 4.5.x this output is gone and I can't find a way to turn it
> > on again.
> >
> > How do I get this kind of output in 4.5.x?
> >
> > Thx
> >
> > Christian
> >
> >   
>