[gmx-users] Regarding RDF, Trajectories

[Mark Abraham]

Hi,

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.

Mark

On Wed, Mar 22, 2017 at 7:09 PM Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

> Hello,
> 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,
>
> DILIP.H.N
> Research Scholar,
> Department of Chemistry, NITK.
>
>
>
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