[gmx-users] Equilibration

[Amin Rouy]

sorry but I did not get my answer.
In NVT equilibration, the pressure is not equilibrated yet, can I move
forward to production run? (I see that I have no blow up when I run
production)

On Wed, Feb 28, 2018 at 10:38 AM, Quyen V. Vu <vuqv.phys at gmail.com> wrote:

> 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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