About this Physics and Astronomy article
A smooth particle mesh Ewald method by Ulrich Essmann; Lalith Perera; Max L. Berkowitz; Tom Darden; Hsing Lee; Lee G. Pedersen is a Physics and Astronomy article available to read on EtoBox.
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.
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- Author
- Ulrich Essmann; Lalith Perera; Max L. Berkowitz; Tom Darden; Hsing Lee; Lee G. Pedersen
- Publisher
- AIP Publishing
- Published
- 1995
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)