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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