[gmx-users] Negative Pressure during equilibration

[Mark Abraham]

Hi,

Check out the GROMACS FAQs - this question is a very frequent one! :-)

Mark

On Mon, 9 Mar 2020 at 11:42, Sadaf Rani <sadafrani6 at gmail.com> wrote:

> Dear Gromacs users
>
> I am running a free energy test calculation and using position restraints
> for all of the system. At the end of pressure equilibration I am
> getting negative average pressure as below:-
>
>
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
>
> -------------------------------------------------------------------------------
> Pressure                  -0.292343        1.3    60.9244    8.84635  (bar)
>
> I selected 1 bar ref pressure. Why is it going negative how should I fix
> it? I need your kind suggestions.
>
> Thanks in advance.
>
> Sadaf
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