RE: temperature rescaling and canonical ensemble

From: Blake Charlebois (bdc_at_mie.utoronto.ca)
Date: Fri Oct 01 2004 - 01:15:05 CDT

Hello,

I think slides 12 and 13 of this presentation will be helpful:
http://www.ks.uiuc.edu/Training/SumSchool/materials/lectures/6-2-Intro-Prote
in-Structure-Dynamics/3-SS03_MDMethod.pdf

These are related:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/0620.html
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/0623.html

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

Blake

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

Hi,

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
option?

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,
Best,
Jan

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