Abstract

The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 Å or less.

Keywords

Ewald summationInterpolation (computer graphics)Simple (philosophy)Spline interpolationMathematicsApplied mathematicsSpline (mechanical)AlgorithmPhysicsClassical mechanicsMolecular dynamics

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Publication Info

Year
1995
Type
article
Volume
103
Issue
19
Pages
8577-8593
Citations
21896
Access
Closed

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Ulrich Essmann, L. Perera, Max L. Berkowitz et al. (1995). A smooth particle mesh Ewald method. The Journal of Chemical Physics , 103 (19) , 8577-8593. https://doi.org/10.1063/1.470117

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DOI
10.1063/1.470117