[gmx-users] Regarding RDF, Trajectories
mark.j.abraham at gmail.com
Wed Mar 22 22:51:25 CET 2017
If your simulation is converged with respect to the observable that is the
RDF, then you won't observe a significant change. That's pretty much what
is meant by convergence. And if it isn't converged, then you know your
sampling is not yet ergodic.
On Wed, Mar 22, 2017 at 7:09 PM Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:
> My question is,
> I ran an energy equilibration, followed by nvt, md run. and during analysis
> im plotting RDF form the final trajectories, will the RDF be the same or
> not if i run my simulation for more no. of steps..?? Since the relative
> positions of atoms will be different or not after running for more steps.
> How can i justify it..??
> With Best Regards,
> Research Scholar,
> Department of Chemistry, NITK.
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