[gmx-users] temperature coupling
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jan 10 21:02:34 CET 2002
On Thu, 10 Jan 2002, Rui Qiao wrote:
> I am trying a simulation where I need to keep temperature of some
>molecular to be 300K while I would like the rest of the system just be
>there, I mean no thermo-stat for these molecular.
> In the mdp file I apply thermo-stat for the first group of
>molecular and do not say anything about the rest of system, then an error
> Making dummy/rest group for T-Coupling containing 288 elements
> Fatal error: Not enough ref_t and tau_t values!
> Does this means that I need to have thermo-stat for each group in
>the system? If this is the case, are there some workaround methods?
Basically you have to use a very long time constant (1e6 or so) for the
other group. I will implement it such that one can have groups without
coupling (for the next release).
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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