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Entropy 2013, 15(11), 4569-4588; doi:10.3390/e15114569
Article

Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts

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Received: 6 August 2013 / Revised: 15 October 2013 / Accepted: 18 October 2013 / Published: 24 October 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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Abstract

Coarse-grained models of soft matter are usually combined with implicit solvent models that take the electrostatic polarizability into account via a dielectric background. In biophysical or nanoscale simulations that include water, this constant can vary greatly within the system. Performing molecular dynamics or other simulations that need to compute exact electrostatic interactions between charges in those systems is computationally demanding. We review here several algorithms developed by us that perform exactly this task. For planar dielectric surfaces in partial periodic boundary conditions, the arising image charges can be either treated with the MMM2D algorithm in a very efficient and accurate way or with the electrostatic layer correction term, which enables the user to use his favorite 3D periodic Coulomb solver. Arbitrarily-shaped interfaces can be dealt with using induced surface charges with the induced charge calculation (ICC*) algorithm. Finally, the local electrostatics algorithm, MEMD(Maxwell Equations Molecular Dynamics), even allows one to employ a smoothly varying dielectric constant in the systems. We introduce the concepts of these three algorithms and an extension for the inclusion of boundaries that are to be held fixed at a constant potential (metal conditions). For each method, we present a showcase application to highlight the importance of dielectric interfaces.
Keywords: computer simulation; electrostatics; implicit solvent; dielectric contrast computer simulation; electrostatics; implicit solvent; dielectric contrast
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Arnold, A.; Breitsprecher, K.; Fahrenberger, F.; Kesselheim, S.; Lenz, O.; Holm, C. Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts. Entropy 2013, 15, 4569-4588.

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