[gmx-users] tc-grps problem!!

[David van der Spoel]

On Wed, 2005-01-19 at 15:38 +0100, Hector Mtz-Seara wrote:
> Hi gmx users,
> 
> I'm trying to couple my system to different thermal bath. I receive 
> always this message:
> 
> Fatal error: Not enough annealing values: 1 (for 2 groups)
> 
> but I'm not using the annealing option.
you need to write 
no no
in that case.

> 
> My top file looks like:
> 
> #include "ffgmx.itp"
> #include "ac19.itp"
> [ system ]
> Neutral monolayer 64 Azobenzenos
> 
> [ molecules ]
> DRG         128
> SOL         2607
> 
> and my dynamic file dyn.mdp looks like:
> 
> ; OPTIONS FOR WEAK COUPLING ALGORITHMS
> ; Temperature coupling
> Tcoupl                   = berendsen
> ; Groups to couple separately
> tc-grps                  = DRG SOL
> ; Time constant (ps) and reference temperature (K)
> tau_t                    = 0.1 0.1
> ref_t                    = 300 300
> ; Pressure coupling
> Pcoupl                   = no
> Pcoupltype               = surface-tension
> ; Time constant (ps), compressibility (1/bar) and reference P (bar)
> tau_p                    = 1
> compressibility          = 4.5e-5 4.5e-5
> ref_p                    = 15.0 1.0
> ; Random seed for Andersen thermostat
> andersen_seed            = 815131
> 
> ; SIMULATED ANNEALING
> ; Type of annealing for each temperature group (no/single/periodic)
> annealing                = no
> ; Number of time points to use for specifying annealing in each group
> annealing_npoints        =
> ; List of times at the annealing points for each group
> annealing_time           =
> ; Temp. at each annealing point, for each group.
> annealing_temp           =
> 
> I think all the relevant information is here. Someone knows why I'm 
> having this error? I need to do something previously like an index file 
> or any other thing?
> 
> Thanks in advance.
> --------------------------------------------------------------------------------------------
> Hector Martinez-Seara Monne
> 
>  Universidad de Barcelona
> 
> Dept. Quimica Fisica
> 
> <hseara at netscape.net>
> --------------------------------------------------------------------------------------------
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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