[gmx-users] Equilibration

[Quyen V. Vu]

No matter how many steps of equilibration you want to run.
You need to run production run when your configuration is reasonable and in
which condition, which ensemble you want to mimic

On Wed, Feb 28, 2018 at 3:54 PM, Amin Rouy <aminrou1986 at gmail.com> wrote:

> Hi,
>
>
> I run a simulation of a solute in water. I have 2 questions please:
>
>
> 1- After NVT equilibrium, I see that all quantities like energies and
> temperature become stable, except pressure. Should I continue untill
> pressure becomes stable too? or can I move forward and do it in
> production run?
>
> 2- My interest production run is NVT, should I run
> 2th-step-equilibrium with NPT also? or only NVT equilibration is
> enough?
>
>
> Thanks for answer
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