Re: [AMBER] Identifying the equilibrated production region of a MD simulation trajectory

From: Carlos Simmerling <>
Date: Sat, 5 Dec 2020 21:51:47 -0500

it's older, but this is a classic reference

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 <> 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
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