Parallel Molecular Dynamics Algorithms for Simulation of Molecular Systems

S. J. Plimpton and B. A. Hendrickson, chapter in Parallel Computing in Computational Chemistry, edited by T. G. Mattson, published by the American Chemical Society, Symposium Series 592, 114-132 (1995).

Three classes of parallel algorithms for short--range classical molecular dynamics are presented and contrasted and their suitability for simulation of molecular systems is discussed. Performance of the algorithms on the Intel Paragon and Cray T3D in benchmark simulations of Lennard--Jones systems and of a macromolecular system is also highlighted.

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