Re: [AMBER] thermal averaging of properties

From: David A Case <>
Date: Wed, 18 Nov 2020 09:19:19 -0500

On Wed, Nov 18, 2020, Vaibhav Dixit wrote:

>I have a requirement to estimate thermal averages of Amber-FF Es.
>For this, I have calculated SP energies for all snapshots, and Amber-FF Es
>are printed in the mdout files.
>Now my assumption is that a simple average (as printed by the "statistics"
>option of isn't the thermal average of the Es that I
>want here.

It sound's like a simple average is what you want. Snapshots from an MD
simulation sample a Boltzmann distribution for the force field you are
using. So, the simple average of a mechanical quantity like energy is indeed
a "thermal average".


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Received on Wed Nov 18 2020 - 06:30:04 PST
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