Molecular dynamics for very large systems on massively parallel computers: The MPSim program

Ž . We describe the implementation of the cell multipole method CMM in a Ž . Ž . complete molecular dynamics MD simulation program MPSim for massively parallel supercomputers. Tests are made of how the program scales with size Ž . Ž . linearly and with number of CPUs nearly linearly in applications involving up to 10 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. Q 1997 by John Wiley & Sons, Inc.