Adventures in Improving the Scaling and Accuracy of a Parallel Molecular Dynamics Program

Michael Crowley,Tom Darden,Thomas Cheatham III, David Deerfield II

The Journal of Supercomputing（1997）

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摘要

We report our work to parallelize the Particle Mesh Ewald (PME) method to compute the long-range electrostatic interactions in the molecular dynamics program AMBER and to extend the scalability of the PME method to hundreds of processors.

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关键词

Ewald,parallel,T3E,simulation,electrostatic,molecular dynamics,PME

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