[AMBER] Origin of calculated system temperature (in mdout file)

From: Jan-Philip Gehrcke <jgehrcke.googlemail.com>
Date: Thu, 05 Jan 2012 18:01:56 +0100

Huhu,

sander/pmemd calculated the temperature of the simulated system for a
given point in time and prints it to e.g. the mdout file.

I just want to make sure.. is this value calculated from the average
kinetic energy of all atoms in the system and the Boltzmann constant or
is some other formalism applied?

Thanks,

Jan-Philip

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Received on Thu Jan 05 2012 - 09:30:02 PST