Application of Ewald summations to long-range dispersion forces

P. J. in't Veld and A. E. Ismail and G. S. Grest, J Chem Phys, 127, 144711 (2007).

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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