[gmx-users] Meaningless pressure values: NVT and NVE ensembles

[Tsjerk Wassenaar]

Hi Francesco,

Can you post your .mdp file?

Cheers,

Tsjerk

On Wed, Nov 5, 2014 at 1:22 PM, Francesco Mambretti <
francesco.mambretti at studenti.unimi.it> wrote:

> Statistics over 5000001 steps [ 0.0000 through 5000.0000 ps ], 5 data sets
> All statistics are over 5001 points
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
>
> -------------------------------------------------------------------------------
> Potential                  -8.01936     0.0002  0.0343012 0.00109667
> (kJ/mol)
> Kinetic En.                0.609979    0.00025  0.0343031 -0.00177542
> (kJ/mol)
> Total Energy               -7.40938    0.00012 0.000258549 -0.00067874
> (kJ/mol)
> Temperature                 49.3659       0.02    2.77617  -0.143686  (K)
> Pressure                    1673.27       0.39    72.7637    1.45487  (bar)
>
> This is my ouptut...still a too short run?
> It is strange, because other values are reasonable...
>
> Francesco
>
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.