Packing Density Insensitive Contact Detection Algorithm for Molecular Dynamics Simulations

Molecular dynamics problems involve large numbers of interacting atoms requiring CPU and RAM intensive computational simulations. A contact detection algorithm which detects pairs of interacting atoms is a key component of these simulations. This paper presents a contact detection algorithm that is completely insensitive to packing density in terms of both RAM and CPU requirements — thus permitting near vacuum conditions and dense gases or liquids to coexist in the same simulation. In addition, both CPU and RAM requirements are proportional to the total number of atoms.