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 mdout_analyzer.py) 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 18 2020 - 06:30:04 PST
