Figure shows minor disagreements (maximum difference of ∼0.9 k B T in energy barriers and ∼0.25 log units in association constants) between results from the two simulation boxes. The technique used to calculate the association constants in this work boils down to calculating g ∞ (r), which is the radial distribution function in the limit of infinite dilution. For highly dilute solutions, obtaining g ∞ (r) from MD simulations is difficult as sampling deficiency occurs due to rather short simulation times, leading to poor statistics. Therefore, the more practical way is to calculate g ∞ (r)