[gmx-users] Equilibration

Amin Rouy aminrou1986 at gmail.com
Tue Feb 27 16:05:51 CET 2018


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?

2- My interest production run is NVT, should I run 2th-step-equilibrium
with NPT also? or only NVT equilibration is enough?

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