Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities

Journal of Chemical Physics

Volumn 112, Issue 14, 2000, Pages 6152-6160

  Nymand, Thomas M ^a   Linse, Per ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001735019     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481216     Document Type: Article

References (27)

1. M. Neumann, J. Chem. Phys. 82, 5663 (1985).
2. M. Neumann, J. Chem. Phys. 85, 1567 (1986).
3. J. Martí, E. Guàrdia, and J. A. Padró, J. Chem. Phys. 101, 10883 (1994).
4. J. E. Roberts and J. Schnitker, J. Phys. Chem. 99, 1322 (1995).
5. G. Hummer, L. R. Pratt, and A. E. García, J. Phys. Chem. 100, 1206 (1996).
6. G. Hummer, L. R. Pratt, and A. E. García, J. Chem. Phys. 107, 9275 (1997).
7. P. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
8. H. Kornfeld, Z. Phys. 22, 27 (1924).
9. M. P. Allen and D. S. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
10. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
11. W. Smith, CCP5 Info. Quart. 4, 13 (1982); W. Smith, ibid. 46, 18 (1998).
12. W. Smith, CCP5 Info. Quart. 4, 13 (1982); W. Smith, ibid. 46, 18 (1998).
13. D. E. Smith and L. X. Dang, J. Chem. Phys. 100, 3757 (1994).
14. R. D. Mountain, J. Chem. Phys. 105, 10496 (1996).
15. T. M. Nymand, P.-O. Åstrand, and K. V. Mikkelsen, J. Phys. Chem. B 101, 4105 (1997).
16. T. M. Nymand and P.-O. Åstrand, J. Chem. Phys. 106, 8332 (1997).
17. B. Y. Simkin and I. I. Sheikhet, Quantum Chemical and Statistical Theory of Solutions. A Computational Approach (Ellis Horwood Ltd., London, 1995).
18. T. M. Nymand and P. Linse, J. Chem. Phys. 112, 6386 (2000), this issue.
19. P.-O. Åstrand, P. Linse, and G Karlström, Chem. Phys. 191, 195 (1995).
20. F. J. Vesely, J. Comput. Phys. 24, 361 (1977).
21. W. Smith, CCP5 Info. Quart. 26, 43 (1987).
22. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
23. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 27 (1980).
24. V. Lobaskin and P. Linse, J. Chem. Phys. 109, 3530 (1998).
25. J. E. Roberts and J. Schnitker, J. Chem. Phys. 101, 5024 (1994).
26. J. W. Perram, H. G. Petersen, and S. W. de Leeuw, Mol. Phys. 65, 875 (1988).
27. I. G. Tironi, R. Sperb, P. E. Smith, and W. F. van Gunsteren, J. Chem. Phys. 102, 5451 (1995).