No Access Submitted: 05 March 1993 Accepted: 14 April 1993 Published Online: 31 August 1998
J. Chem. Phys. 98, 10089 (1993); https://doi.org/10.1063/1.464397
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  • National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
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  • Tom Darden
  • Darrin York
  • Lee Pedersen
An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.
  1. 1. S. W. De Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 27 (1980). Google ScholarCrossref
  2. 2. E. R. Smith, Proc. R. Soc. London, Ser. A 375, 475 (1981). Google ScholarCrossref
  3. 3. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University, New York, 1987). Google Scholar
  4. 4. N. Karasawa and W. A. Goddard, J. Phys. Chem. 93, 7320 (1989). Google ScholarCrossref
  5. 5. D. Adams and G. Dubey, J. Comput. Phys. 72, 156 (1987). Google ScholarCrossref
  6. 6. P. E. Smith and B. M. Pettitt, J. Chem. Phys. 95, 8430 (1991). Google ScholarScitation
  7. 7. B. Cichocki, B. U. Felderhof, and K. Hinsen, Phys. Rev. A 39, 5350 (1989). Google ScholarCrossref
  8. 8. H. Berendsen, in Molecular Dynamics and Protein Structure, edited by J. Hermans (Polycrystal Book Service, Western Springs, Illinois, 1985). Google Scholar
  9. 9. R. W. Hockney and J. W. Eastwood, Computer Simulation Using Particles (McGraw-Hill, New York, 1981). Google Scholar
  10. 10. B. Brooks, R. Bruccoleri, B. Olafsen, D. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983). Google ScholarCrossref
  11. 11. L. Greengard and V. Rokhlin, J. Comput. Phys. 73, 325 (1987). Google ScholarCrossref
  12. 12. K. E. Schmidt and M. A. Lee, J. Stat. Phys. 63, 1223 (1991). Google ScholarCrossref
  13. 13. J. A. Board, Jr., J. W. Causey, J. F. Leathrum, Jr., A. Windemuth, and K. Schulten, Chem. Phys. Lett. 198, 89 (1992). Google ScholarCrossref
  14. 14. H.-Q. Ding, N. Karasawa, and W. A. Goddard III, J. Chem. Phys. 97, 4309 (1992). Google ScholarScitation
  15. 15. F. S. Lee and A. Warshel, J. Chem. Phys. 97, 3100 (1992). Google ScholarScitation
  16. 16. P. Henrici, Essentials of Numerical Analysis (Wiley, New York, 1982). Google Scholar
  17. 17. M. Kendall and A. Stuart, The Advanced Theory of Statistics, Vol. 4, 4th ed. (MacMillan, New York, 1977). Google Scholar
  18. 18. C. Foley, L. Pedersen, P. Charifson, T. Darden, W. Wittinghofer, E. Pai, and M. Anderson, Biochemistry 31, 4951 (1992). Google ScholarCrossref
  19. 19. D. York, T. Darden, L. Pedersen, and M. Anderson, Biochemistry 32, 1143 (1993). Google Scholar
  20. 20. S. Weiner, P. Kollman, D. Nguyen, and D. Case, J. Comput. Chem. 7, 230 (1986). Google ScholarCrossref
  21. 21. H. R. Drew, R. M. Wing, T. Takano, C. Broka, S. Tanaka, K. Itakura, and R. E. Dickerson, Proc. Natl. Acad. Sci. USA 78, 2179 (1981). Google ScholarCrossref
  22. 22. A. Wlodawer, M. Miller, M. Jaskolski, B. K. Sathyanarayana, E. Baldwin, I. T. Weber, L. M. Selk, L. Clawson, J. Schneider, and S. B. H. Kent, Science 245, 616 (1989). Google ScholarCrossref
  23. 23. E. F. Pai, U. Krengel, G. A. Petsko, R. S. Goody, W. Kabsch, and A. Wittinghofer, EMBO J. 9, 2351 (1990). Google ScholarCrossref
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