We also report the minimum RMSD as this represents the best case or 'ideal' scenario where we could identify which of our structures (generated from docking or sampled from our simulations) would be closest to the crystallographic binding mode. However, we are not aware of any method which could identify such poses so we view minimum RMSD to be useless as an overall performance metric. Here, we include it simply to provide a way to assess whether any poses sampled were close to the crystallographic binding mode. order (based on population) of the binding mode which is closest to the crystallographic structure. Ideally, with adequate sampling and an accurate force field, the the crystallographic binding mode should be represented by the most populated binding mode sampled during our simulations. In other words, if the binding mode closest to the crystal structure is not the most populated binding modes, this would be indicative of poor sampling performance for that particular method, or of force field errors.