From: Juan Alfredo Freites (jfreites_at_ea.nacs.uci.edu)
Date: Thu Apr 22 2004 - 11:54:16 CDT
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
-- J. Alfredo Freites Department of Physics University of California, Irvine Irvine, CA 92697-4575 (949) 824-9921
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