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The Reaction Field and Image Charge Methods

This document explores two significant approximations in molecular simulations: the Reaction Field Method and the Image Charge Method. In these approaches, the system is divided into an inner region, where atomic charges are explicitly treated, and an outer region, which is modeled as a continuous dielectric medium. Key methods such as the Ewald Sum and Cell Multipole Method are discussed, enhancing our understanding of interactions in complex systems. The references highlight foundational texts in molecular dynamics and simulation methodology.

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The Reaction Field and Image Charge Methods

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  1. The Reaction Field and Image Charge Methods In these approximations we divide the system in two parts1. an inner region where the atomic charges q are explicitly treated2. an outer region which is treated as a continuous dielectric medium

  2. The Reaction Field Method

  3. The Image Charge Method

  4. Ewald Sum

  5. The Cell Multipole Method

  6. References 1.Wilfred F. van Gunsteren, Herman J.C. Berendsen, “Computer simulation of molecular dynamics: methodology, applications, and perespectives in Chemistry”, Angew. Chem. Int. Ed. Engl. 29 (1990), 992.2. Harold. L. Friedman, “Image approximation to the reaction field”, Mol. Phys. 29 (1975), 1533.3. Hong-Qiang Ding, Naoki Karasawa, William A. Goddard III, “Atomic level simulations on a million particles: the cell multiple method for Culomb and London non-bond interactions”, J. Chem. Phys. 97 (1992), 4309.

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