A parallel molecular dynamics strategy

This article presents a strategy to perform molecular dynamics simulations using parallel processing techniques on a parallel‐distributed loosely coupled system consisting of IBM host computers (4341 and 4381) with attached scientific processors (FPS‐164). This substantially enhances our ability to perform fast and more realistic large scale many‐body trajectory simulations. A powerful extention of the computational range of molecular dynamics the parallel approach offers the opportunity to substantially reduce the simulation time to allow a longer simulation period to study more realistic models and larger systems. It is flexible and uses, for the most part, standard products and straightforward implementation with a broad range of applicability. The implementation of a simulation of water molecules with the inclusion of two‐ and three‐body interactions is discussed. Some considerations in the design and implementation of parallel programs on a loosely coupled system are also presented.