RE: temperature rescaling and canonical ensemble

From: Blake Charlebois (
Date: Fri Oct 01 2004 - 01:15:05 CDT


I think slides 12 and 13 of this presentation will be helpful:

These are related:

I am not an expert. Does anyone have anything to add?


-----Original Message-----
From: [] On Behalf
Of Jan Lipfert
Sent: October 1, 2004 12:27 AM
Subject: namd-l: temperature rescaling and canonical ensemble


I have a question regarding NAMD's temperature rescaling:

The options rescaleFreq and rescaleTemp lead to periodic temperature
rescaling, but how is this done exactly?
In the literature (i.e. Allen & Tildesley) different methods run under the
name "temperature rescaling", what exactly is NAMD doing under this

Is there a reference about the method?

And finally: Is this kind of temperature rescaling guaranteed to produce a
canonical ensemble? Is there a reference about this, too?

Thanks a lot for your help,

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