The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions

Abstract The truncated octahedron (TO) and the rhombic dodecahedron (RD) are two space filling shapes, which have special advantages as simulation cells for molecular dynamics [1, 2]. This article addresses the particular problem of how to incorporate the Ewald sum [3, 4] in simulations employing these unusual boundary conditions.