it's older, but this is a classic reference
https://pubmed.ncbi.nlm.nih.gov/12112673/
basically, the period when you are "equilibrated" depends on what you are
looking at.. energies etc plateau quickly, while reaching a converged
ensemble of course take much longer. many things are in between.
On Sat, Dec 5, 2020 at 2:41 AM Leena Aggarwal <leena.hrc.gmail.com> wrote:
> Dear AMBER Users
>
> Can anyone suggest a way for identifying the equilibrated production region
> in the MD simulation trajectory generated through AMBER?
> I want to do this using time series module of pymbar through
> detectEquilibration method. Is there any way to convert AMBER output to
> pymbar input?
>
> From
> Leena Aggarwal
> Department of Chemistry
> University of Delhi
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Received on Sat Dec 05 2020 - 19:00:03 PST
