Dear all,
I am trying to perform simulation of a protein with several ligands, in
case of certain ligands I found that the ligand is coming out of the protein
after 5-6 ns. I have checked the energy of the system, but it does not show any
abrupt change, still the ligand is coming out of protein after a certain
time.Is it due to steric hindrance during the course of the simulation or
something else? I can not debug, please help. Thanks in advance.
regards
Sangeeta
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