[gmx-users] about T-Coupling groups
Mark.Abraham at anu.edu.au
Mon Apr 23 14:30:26 CEST 2007
Rui Li wrote:
> Dear all,
> I want run a Position-restrained dynamics simulation for my system
> and I write a pr.mdp file.
> below is part of the mdp file:
> Berendsen temperature coupling is on in three groups
> Tcoupl = berendsen
> tau_t = 0.1 0.1 0.1
> tc-grps = Protein SOL Cl
> ref_t = 300 300 300
We discussed why this was a bad idea just last week.
> When I use grompp, it warns:
> Fatal error:
> 149 atoms are not part of any of the T-Coupling groups
> what's wrong with it?
You have 149 atoms that are not in Protein, SOL or Cl. All atoms must be
T-coupled if any atoms are T-coupled.
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