Re: [AMBER] thermal averaging of properties

From: Vaibhav Dixit <>
Date: Wed, 18 Nov 2020 19:54:34 +0530

Dear David,
thanks a lot for confirming the same.
best regards

On Wed, Nov 18, 2020 at 7:49 PM David A Case <> wrote:

> 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".
> ....dac
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Dr. Vaibhav A. Dixit,
Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
Assistant Professor,
Department of Pharmacy,
Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
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Received on Wed Nov 18 2020 - 06:30:05 PST
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