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Analysis of linearity of the ⟨∂U/∂λ⟩λi profiles for reference simulations using 11 λ windows (λi = 1, ⋯ 11). Average slopes, squared linear correlation coefficients, or coefficients of determination (R2), and sum of squares deviations from linear regression of the ⟨∂U/∂λ⟩λi profiles are shown for the unmodified MM potential, and intermediate MM′ reference potentials using both the solvation test set (top) and T4 lysozyme ligand binding test set (bottom).
