Application of Ewald summations to long-range dispersion forces

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∥ to the crossover radius rck 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. © 2007 American Institute of Physics.