As a performance metric, in comparing how well BLUES and MD do at sapling binding modes, we turn to comparing the ranked population of the binding mode closest to the crystal structure, which is reported in Table . That is, given sufficient sampling and an appropriate force field, the most populated binding mode should represent the crystallographic binding mode. Here, we also examine a "recovery success rate" which we define as finding the crystallographic binding mode in one of the top two most populated binding modes, as long as the minimum RMSD for this cluster falls below the 2Å cutoff. If there are three or more crystallographic binding modes to identify, we declare success if the crystallographic binding mode is in the top three most populated binding modes.