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!
Now I want to analyze the g_lie for the ligand, is there any possibility that I can calculate the LIE for ligand-receptor or ligand-solvent for these trajectories?
Many thanks.
Blaise Mathias Costa, PhD
Department of Pharmacology and Experimental Neuroscience
University of Nebraska Medical Center
Omaha, NE 68198-5800, USA.
Tel: 001 402 559 7132
Department of Pharmacology and Experimental Neuroscience
University of Nebraska Medical Center
Omaha, NE 68198-5800, USA.
Tel: 001 402 559 7132
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