[gmx-users] Equilibration

[Amin Rouy]

Thanks Justin, however,

>
>> I run a simulation of a solute in water. I have 2 question please:
>>
>> 1- After NVT equilibrium, I see that all quantities like energies and
>> temperature become stable, except pressure. Should I continue till
>> pressure
>> also goes stable? or can I move forward and do it in production run?
>>
>
> Pressure isn't a conserved quantity in NVT. It is in NPT (hence the P).
>
> Yes, but if a system goes to equilibrium in NVT, pressure should be
fluctuating around a stable value.  For any system with defined N, T, V
there should be one value for pressure, is not it?

> 2- My interest production run is NVT, should I run 2th-step-equilibrium
>> with NPT also? or only NVT equilibration is enough?
>>
>
> Model whatever conditions are relevant to you; even with NVT, you may want
> to simulate at a fixed density, which requires NPT equilibration to
> stabilize the pressure/density and then continue with NVT. Rarely is the
> initial configuration ideal.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
>
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> jalemkul at vt.edu | (540) 231-3129
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