[gmx-developers] Fluctuations printed by mdrun

[Berk Hess]

You don't need any option to g_energy.
RMSD are the fluctuations that used to be printed in the md.log file.
These are fully accurate RMSD's over all MD steps (not only the ones you
get in energy.xvg).
Tot-Drift is the drift over the total time of a linear fit to the energy.

Berk

On 12/01/2010 06:43 PM, Christian Mötzing wrote:
> 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
>>>
>>>   
>>>       
>>     
>
>