A smooth particle mesh Ewald method

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  • Ulrich Essmann
    Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
  • Lalith Perera
    Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
  • Max L. Berkowitz
    Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599
  • Tom Darden
    National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
  • Hsing Lee
    National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
  • Lee G. Pedersen
    National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709

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説明

<jats:p>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.</jats:p>

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