Blaise Mathias-Costa wrote:
hello all,
In my ligand enzyme simulation, I have given *energygrps: protein non protein. *The reason is that when I gave energygrps* *give as : Protein DRG SOL CL, the mdrun stopped at 560ps saying that the system is physically unrealistic!

The identity of energy groups merely change the accounting and reporting, not the calculation. Whatever caused your problem is something else.

Mark
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