title: An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries.
abstract: Simulating coarse-grained models of charged soft-condensed matter systems in presence of dielectric discontinuities between different media requires an efficient calculation of polarization effects. This is almost always the case if implicit solvent models are used near interfaces or large macromolecules. We present a fast and accurate method (ICC( small star, filled)) that allows to simulate the presence of an arbitrary number of interfaces of arbitrary shape, each characterized by a different dielectric permittivity in one-, two-, and three-dimensional periodic boundary conditions. The scaling behavior and accuracy of the underlying electrostatic algorithms allow to choose the most appropriate scheme for the system under investigation in terms of precision and computational speed. Due to these characteristics the method is particularly suited to include nonplanar dielectric boundaries in coarse-grained molecular dynamics simulations.
authors.affiliation: Frankfurt Institute for Advanced Studies (FIAS), Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Germany.
authors.forename: Sandeep
authors.initials: S
authors.lastname: Tyagi
authors.forename: Mehmet
authors.initials: M
authors.lastname: Süzen
authors.forename: Marcello
authors.initials: M
authors.lastname: Sega
authors.forename: Marcia
authors.initials: M
authors.lastname: Barbosa
authors.forename: Sofia S
authors.initials: SS
authors.lastname: Kantorovich
authors.forename: Christian
authors.initials: C
authors.lastname: Holm
mesh_terms: D000465:Algorithms; D056004:Molecular Dynamics Simulation; D055672:Static Electricity