Is it important to repeat analysis

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Is it important to repeat the simulation? My RMSD values are quite good and the VMD movie is successful. Extra SASA, RMSF, protein-ligand interaction analysis was performed. But is it still important to do 3 repetitions? for publication value and thesis?

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A single simulation is one data point. It may be reflective of the true ensemble or it may be a statistical outlier. Always run replicates. The metrics you list tell you nothing about the integrity or value of the simulation.