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Atomistic energy profiles (dash lines) for the electrostatic interactions (A) between HCONH2 and H2O and (C) between C6H6 homodimer, have been constructed using AMOEBA all-atom model. The solid lines represent the coarse-grained EMP energy profiles. Meanwhile, the correlations between the coarse-grained and AMOEBA models for two systems (HCONH2–H2O and C6H6–C6H6) were measured and given in panels B and D, respectively.
