Figure 2.

(a) Density plot of $\Delta E\left(P_i\right)$ computed from the combined 50-ps simulations. The solid and dashed black lines indicated the $\langle \Delta E\left(P_i\right)\rangle$ and the associated standard deviation, respectively. Linear regression yielded an analytical representation for $\langle \Delta E\left(P_i\right)\rangle =\left(-15.087P_i+7.236\right)$ kcal·mol⁻¹ with R² = 0.9997. The average standard deviation over the 100 bins is 4.045 kcal·mol⁻¹. (b) The energy correction term $H^{\mathrm{C}}\left(P_i\right)$ computed by integration using the analytical representation of $\langle \Delta E\left(P_i\right)\rangle$.