[gmx-users] tc-grps problem!!

Hector Mtz-Seara h.seara at qf.ub.es
Wed Jan 19 15:38:03 CET 2005

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.

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:

; 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

; 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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