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The B3LYP//6-31G*/MM free energy surface for MDP plus Mg2+ plus 16 QM H2O shown in Figure 7, obtained with a 1D mapping potential, which contained an harmonic constraints on R1-R2 RC: (A) The 1D free energy surface calculated along the R1-R2 RC with FEP/US(blue) and with WHAM(red) and (B) The free energy surface calculated in the R1, R2 space by the FEP/US approach.
