Application of Ewald summations to long-range dispersion forces

PJ in't Veld and AE Ismail and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 127, 144711 (2007).

DOI: 10.1063/1.2770730

Results illustrating the effects of using explicit summation terms for the r(-6) dispersion term on the interfacial properties of a Lennard- Jones fluid and SPC/E water are presented. For the Lennard-Jones fluid, we find that the use of long-range summations, even with a short "crossover radius," yields results that are consistent with simulations using large cutoff radii. Simulations of SPC/E water demonstrate that the long-range dispersion forces are of secondary importance to the Coulombic forces. In both cases, we find that the ratio of the box size L-parallel to to the crossover radius r(c)(k) plays an important role in determining the magnitude of the long-range dispersion correction, although its effect is secondary when Coulombic interactions are also present. (C) 2007 American Institute of Physics.

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