The bottom panel of Fig. shows a scatter plot of U vs CN obtained for all the optimized structures. We observe that the optimized geometries on the PES localize to two regions corresponding to CN ≃ 4 and CN ≃ 6. The global minimum of U is for CN ≃ 6, which is several 100k B T lower than the other coordination configurations. These results are fully consistent with previously reported DFT calculations and confirm that the differences we observe between the PES and FES arise from temperature-induced conformational disorder and solvent effects. Furthermore, the agreement with the DFT suggests that our interaction potential is sufficiently accurate to capture the structure of the chelator complex.