ISSN:
0192-8651
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The implementation of parallel molecular dynamics techniques is discussed in the context of the simulation of single-site anisotropic potentials. We describe the use of both replicated data and domain decomposition approaches to molecular dynamics and present results for systems of up to 65536 Gay-Berne molecules on a range of parallel computers (Transtech i860/XP Paramid, Intel iPSC/860 Hypercube, Cray T3D). We find that excellent parallel speed-ups are possible for both techniques, with the domain decomposition method found to be the most efficient for the largest systems studied. © 1997 by John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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