Modern force fields utilize an increasingly sophisticated treatment of electrostatics, including anisotropy from point multipoles and polarization response terms. By incorporating additional physics into molecular models, they are able to more accurately describe phenomena over a broader range of chemical environments, such as interfaces and highly polar environments. Unfortunately, the computational expense of including polarization is quite high, and has given rise to many models, each of which makes various approximations in an effort to mitigate high costs. Polarization models commonly utilize Drude oscillators or induced dipoles. We have recently introduced a hierarchy of non-iterative polarization methods (OPTn) that approximate the self-consistent induced dipole model. We systematically explore the ability of these approximate schemes, along with their canonical counterparts, to reproduce benchmark thermodynamic results. Properties such as the hydration free energy and the partition coefficient between water and cyclohexane are used to evaluate the efficacy and to establish the statistical errors of the approximate polarization methods.

Benchmark free energy calculations using AMOEBA and an approximate non-iterative polarization scheme

254th National Meeting (2017)

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