[gmx-users] Grompp error
and.carotti at farmchim.uniba.it
Tue May 10 09:48:49 CEST 2005
> I've been trying to find correlation between the
> ligand and some residues of the protein.
> Then, I did the indexfile with them.
> But when I try to run grompp with the md.mdp,
> gromacs give me the follow error: Fatal error:
> Not enough ref_t and tau_t values!
Dear Monique, probaly there is a problem in your md.mdp file.
in the section where you define the weak coupling, must be present all the
groups of your system.
Look at this example
; OPTIONS FOR WEAK COUPLING ALGORITHMS
; Temperature coupling
Tcoupl = yes
; Groups to couple separately
tc_grps = Protein SOL NA+
; Time constant (ps) and reference temperature (K)
tau_t = 0.1 0.1 0.1
ref_t = 300 300 300
As you can see, this a system made of a protein, water and an Na+ ion.
Now you must define it to match you system, (a look at the groups in your
index file will help you)
I'll hope this help you
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