[gmx-users] NVT and NPT Equalibration

Justin Lemkul jalemkul at vt.edu
Tue Feb 19 16:13:08 CET 2013

On 2/19/13 10:07 AM, Sainitin Donakonda wrote:
> Hi all,
> I want simulate my protein ligand complex for 20 nanoseconds..(final
> production run)
> So i set up NVT and NPT equlibrations for 200 ps each..
> Can anyone tell me is this correct ? to setup 200 ps prior to 20 ns MD
> production?

There is no universal answer to this question.  Equilibration is done when it is 
done.  Measure the observables of interest and if they have converged, then the 
equilibration protocol was sufficient.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list