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Journal of Computational Chemistry
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Protein calculations on parallel processors. II. Parallel algorithm for the forces and molecular dynamics

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Abstract

We describe two algorithms for the parallel calculation of a CHARMm‐like force field in macromolecules. For a molecule with a given number of atoms, we show that there is an optimal number of processors leading to a minimum computation time. At the optimum, both the number of processors and the computation time are proportional to the number of atoms. © 1992 by John Wiley & Sons, Inc. Copyright © 1992 John Wiley & Sons, Inc.

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Journal of Computational Chemistry

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