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

Journal of Chemical Theory and Computation
Patrick G Lafond, Sergei Izvekov

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 work, we expand upon a previous CG representation which preserves the instantaneous center of mass (CoM), charge, and dipole of clusters of atoms by representing them with charged dimers. We then derive a formal mapping of the microscopic coordinates onto the CG representation allowing for a fully bottom-up construction of the CG force field that statistically matches the CoM, and first two terms of the multipole expansion. In the method presented here, unlike any previous bottom-up mappings, the atomistic particles are fractionally mapped to both sites in the dimer representation. Despite this difference, we show that the corresponding coordinate transformation augmented with a dipole moment mapping can be constructed as a canonical transformation and hence can derive correct ensemble statistics in the associated force mapping. The method is tested on nitromethane at a subm...Continue Reading

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Citations

Feb 21, 2019·Chemical Reviews·Alison N LeonardJeffery B Klauda

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