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      Communication: on the origin of the surface term in the Ewald formula.

      The Journal of chemical physics
      AIP Publishing

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          Abstract

          A transparent derivation of the Ewald formula for the electrostatic energy of a periodic three-dimensional system of point charges is presented. The problem of the conditional convergence of the lattice sum is dealt with by separating off, in a physically natural and mathematically simple way, long-range non-absolutely integrable contributions in the series. The general expression, for any summation order, of the surface (or dipole) term emerges very directly from those long-range contributions.

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          Most cited references25

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          Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants

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            Ewald summation for systems with slab geometry

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              Molecular dynamics simulations of biomolecules: long-range electrostatic effects.

              Current computer simulations of biomolecules typically make use of classical molecular dynamics methods, as a very large number (tens to hundreds of thousands) of atoms are involved over timescales of many nanoseconds. The methodology for treating short-range bonded and van der Waals interactions has matured. However, long-range electrostatic interactions still represent a bottleneck in simulations. In this article, we introduce the basic issues for an accurate representation of the relevant electrostatic interactions. In spite of the huge computational time demanded by most biomolecular systems, it is no longer necessary to resort to uncontrolled approximations such as the use of cutoffs. In particular, we discuss the Ewald summation methods, the fast particle mesh methods, and the fast multipole methods. We also review recent efforts to understand the role of boundary conditions in systems with long-range interactions, and conclude with a short perspective on future trends.
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                Author and article information

                Journal
                24784241
                10.1063/1.4872019

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