A smooth particle mesh Ewald method

Journal of Chemical Physics - Tập 103 Số 19 - Trang 8577-8593 - 1995
Ulrich Essmann1, L. Perera1, Max L. Berkowitz1, Tom Darden2, Hsing Lee2, Lee G. Pedersen2
1Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
2National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, 27709

Tóm tắt

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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Tài liệu tham khảo

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Thông tin xuất bản

Journal of Chemical Physics

Tập 103 Số 19

8577-8593

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