Статья

A smooth particle mesh Ewald method

Ulrich EssmannDepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599L. PereraDepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599Max L. BerkowitzDepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599Tom DardenNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709Hsing LeeNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709Lee G. PedersenNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709

1995en

ABI

Аннотация

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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Идентификаторы

DOI: 10.1063/1.470117

Цитирования и источники

Цитирований: 12Использованных источников: 0

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