[gmx-users] NVT and NPT Equalibration
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
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users