[gmx-users] Equilibration

Amin Rouy aminrou1986 at gmail.com
Wed Feb 28 09:55:29 CET 2018


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

Thanks for answer

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