Premium
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.