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Molecular Simulation Volume 13, 1994 - Issue 1
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Original Articles

Optimisation of the Ewald Sum for Large Systems

David Fincham SERC Daresbury Laboratory, Warrington, WA4 4AD, UK; Department of Physics, Keele University, Staffordshire, ST5 5BG, UK
Pages 1-9 | Received 01 Jul 1993, Accepted 01 Aug 1993, Published online: 23 Sep 2006
 
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Abstract

Techniques are described for optimising the Ewald sum in the simulation of systems containing large numbers of charged particles. Expressions are given for the best choice of parameters to maximise performance for a specified accuracy. The algorithm for the real-space sum uses a “small-cell” version of the link-cell method. Various other computational details are discussed. In the simulation of real systems there is considerable scope for speeding the calculation by redcing cutoffs, without loss of accuracy.

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