[gmx-users] temperature coupling error message

[David van der Spoel]

On Tue, 30 Oct 2001, Luke Czapla wrote:

>  I'm trying to use berendsen temperature coupling to maintain the
>temperature of the system that I am studying.  I have it applied to
>protein and the water solvent (the two groups that exist in the system).
>When I run grompp, I get "Fatal error: Not enough ref_t and tau_t values!"
>I'm not sure what this means, because there are two sets of these values
>defined for protein and sol, and it seems like I have it in the correct
>format described in the reference manual.
It means that you have a third group in your system, maybe salt or a
ligand that is not covered by these two groups. If you want to treat it as
a separate group you have to add a term in the tcoupl entries.
Do also consider what to select for your energy groups...

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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