Protein calculations on parallel processors. II. Parallel algorithm for the forces and molecular dynamics | Zendy

Janak J.F. | Zendy; Pattnaik P.C. | Zendy

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Protein calculations on parallel processors. II. Parallel algorithm for the forces and molecular dynamics

Author(s) -

Janak J.F.,

Pattnaik P.C.

Publication year - 1992

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540130908

Subject(s) - computation , molecular dynamics , parallel computing , computer science , force field (fiction) , parallel algorithm , field (mathematics) , algorithm , computational chemistry , mathematics , chemistry , artificial intelligence , pure mathematics

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.

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