[gmx-users] [Fwd: "ref_t and tau_t values" problem]

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Dec 27 13:00:20 CET 2005

Hi Rongliang Wu,

Because temperature is a property of a lot of particles together. A few
particles can show enormous fluctuations, and coupling a small subset of
particles will cause constant rescaling of the velocities and can cause
fatal artefacts to your simulation. That's why. For more information, check
the archives.


On 12/27/05, Rongliang Wu <wurl04 at iccas.ac.cn> wrote:
> Hello Tsjerk,
>         why? why it will be too bad if i couple a handful types of
> molecule to heat bath?i have always being doing so and have
> not yet found any errors, would you tell me what will be inapproiate if i
> couple several types of molecules?
> Thanks!
> Regards!
> Sincerely,
> Rongliang Wu
> State Key Laboratory
> of Polymer Physics and Chemistry
> Center of Molecular Science
> Institute of Chemistry
> Chinese Academy of Sciences
> wurl04 at iccas.ac.cn
> 2005-12-27
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Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336
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