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The incorporation of quantum chemical effects of solvation into molecular dynamics simulation has been a challenging issue due to solvent diffusion. To this end, various adaptive quantum mechanics/molecular mechanics (QM/MM) methods have been proposed, in which free solvent exchanges are allowed via a flexible switching of their identities between QM and MM models according to their distances from the QM solute. However, temporal and spatial discontinuities that remain in the standarddoi:10.26434/chemrxiv.7744103.v1 fatcat:xxz27wzgbnd77gr5etbp4s3yvu