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

[Tsjerk Wassenaar]

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.

Tsjerk

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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