For condensed systems, the incorporation of quantum chemical solvent effects into molecular dynamics simulations has been a major concern in this field. To this end, quantum mechanical/molecular mechanical (QM/MM) techniques are popular and powerful options. However, they cannot be directly applied to dynamics simulation, because of solvent diffusion. Recently, we proposed a new QM/MM method, size-consistent multipartitioning (SCMP) QM/MM, which enables to perform stable molecular dynamics simulations by effectively taking into account solvent quantum chemical effects. Here, we introduce our recent progress on the development of the SCMP theory toward a practical application.

Incorporation of quantum chemical effect of solvent into molecular dynamics simulation

2019 Spring National Meeting

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