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.
Mark
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