Date of Original Version

6-1998

Type

Article

Abstract or Description

We construct an accurate estimate for the root mean square force error of the particle–particle–particle mesh (P3M) algorithm by extending a single particle pair error measure which has been given by Hockney and Eastwood. We also derive an easy to use analytic approximation to the error formula. This allows a straightforward and precise determination of the optimal splitting parameter (as a function of system specifications and P3M parameters) and hence knowledge of the force accuracy prior to the actual simulation. The high quality of the estimate is demonstrated in several examples.

DOI

10.1063/1.477415

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Published In

J. Chem. Phys. , 109, 7694.