Combining the strengths of an atomistic QM/MM description in dealing with anisotropic, specific interactions with the natural ability of polarizable continuum models to treat long-range electrostatics is a natural idea in quantum chemistry. However, while the idea itself is straightforward, formulating and implementing such a model for a polarizable MM embedding, where therefore all three layers mutually polarize each other, comes with several theoretical and numerical challenges.<br/>In this contribution we present a general theoretical framework for polarizable embedding models and their coupling and use it to derive the coupled polarization equations for the AMOEBA polarizable force field coupled with ddCOSMO, an efficient implementation of the Conductor-like screening model. Linear scaling in the number of MM atoms is achieved via the use of the Fast Multipole Method to compute the required electrostatic quantities and the sparse ddCOSMO solver. Finally, we show some pilot applications of the newly implemented strategy and discuss its potentials, limitations, and required further developments.

Linear scaling implementation of a polarizable QM/AMOEBA/Continuum embedding

ACS Spring 2022

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