Particle-Mesh Based Methods For Fast Ewald Summation in Molecular
Dynamics Simulations.
Tom Darden, Lee Pedersen, Abdulnour Toukmaji, Mike Crwley
and Tom Cheatham
Abstract
The development of Particle-Mesh based approaches to Ewald summation
are briefly reviewed. The Particle Mesh Ewald (PME) algorithms
are then discussed. Next, PME is compared to the original
Hockney-Eastwood P3M method. We then discuss a class pf optimal
PME methods, which match the accuracy of the P3M using however,
much simpler "influence" functions, which can be computed on the
fly. Some recent performance enhancements will then be
reviewed, including the implementation of PME on massively
parallel computers.
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