[gmx-users] temperature coupling error message
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 30 22:00:42 CET 2001
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...
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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