Error in temperature calculation

From: Raymond C. Fort Jr. (
Date: Fri Sep 24 2004 - 13:57:08 CDT

A few weeks ago I queried the list about our difficulty in using the
Maxwell-Boltzman methodology to compute the temperature in a
simulation. We subsequently found the same problem using the data files
from the ubiquitin tutorial.

It turns out that the error is generated by a typo in the equation at the
top of page 39, where one enters the equation into xmgrace. The expression
in the interior parentheses is given as (Pi * a0^3). It should read (Pi *
a0^3/2). The missing "/2" brings the temperature out just about 1/3 lower
than the correct value.

Professor Ray Fort Jr.
Department of Chemistry
University of Maine Voice: (207)-581-1180
Orono, ME 04469 FAX: (207)-581-1191

Computer modeling of organic and biomolecules; chemistry of lignin
and cellulose

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