Multiscale Coarse-Graining with Effective Polarizabilities: A Fully Bottom-Up Approach.

Abstract

Coarse-grain (CG) models offer a way to estimate the behavior of larger systems, for longer times than possible in fine-grain calculations by eliminating fine detail. For most atomistic models this often involves eliminating electrostatic interactions, yet, in many calculations, the dielectric properties of a material may be too important to ignore. In this… (More)
DOI: 10.1021/acs.jctc.7b00917

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