In short, all the information needed to compute the redox free energy (∆A R→O ) and the reorganization free energy (λ) is present in the distributions of the vertical energy gaps (∆E) between the two states. For the reduced (R) and the oxidized (O) state, ∆E corresponds to the vertical ionization energy (VIE) and electron affinity (VEA), respectively. Two independent MD simulations thus need to be performed for states R and O, from which the VIE and VEA distributions are determined. ∆A R→O can be computed directly from the average <VIE> and <VEA> as follows: