Re: What, if no temperatue control specified?

From: Juan Alfredo Freites (
Date: Thu Apr 22 2004 - 11:54:16 CDT

Hi Brian,

I think that we should clarify that STOCHASTIC temperature coupling is
"bad", in the sense you've indicated, because it precludes energy
conservation. Let's not forget that one could run a simulation in the
canonical ensemble by using a Nose-Hoover-chain thermostat, or in the
isokinetic ensemble using a Gaussian isokinetic thermostat. These I
would call "good" temperature controls. Of course, these options are not
available (yet) in NAMD.


On Thu, 22 Apr 2004, Brian Bennion wrote:

> My training taught me that coupling, especially temperature
> coupling was "bad", in that you technically start a new simulation
> everytime you bleed energy off the system.
> So thats my $0.02
> Brian

J. Alfredo Freites
Department of Physics
University of California, Irvine
Irvine, CA 92697-4575
(949) 824-9921

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