[gmx-users] temperature coupling

[David van der Spoel]

On Thu, 10 Jan 2002, Rui Qiao wrote:

>Hi, all:
>	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
>says:
>	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).

Groeten, David.
________________________________________________________________________
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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