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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15 November 1995
Research Article|
November 15 1995
A smooth particle mesh Ewald method
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JCP 90 for 90 Anniversary Collection
Ulrich Essmann;
Ulrich Essmann
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
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Lalith Perera;
Lalith Perera
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
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Max L. Berkowitz;
Max L. Berkowitz
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
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Tom Darden;
Tom Darden
National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
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Hsing Lee;
Hsing Lee
National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
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Lee G. Pedersen
Lee G. Pedersen
National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
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Ulrich Essmann
Lalith Perera
Max L. Berkowitz
Tom Darden
Hsing Lee
Lee G. Pedersen
Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
J. Chem. Phys. 103, 8577–8593 (1995)
Article history
Received:
June 05 1995
Accepted:
August 11 1995
Citation
Ulrich Essmann, Lalith Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, Lee G. Pedersen; A smooth particle mesh Ewald method. J. Chem. Phys. 15 November 1995; 103 (19): 8577–8593. https://doi.org/10.1063/1.470117
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