[gmx-users] Equilibration

Justin Lemkul jalemkul at vt.edu
Wed Feb 28 00:08:23 CET 2018

On 2/27/18 10:05 AM, Amin Rouy wrote:
> Hi,
> 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).

> 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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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