Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K

Journal of Physical Chemistry A

Volumn 105, Issue 43, 2001, Pages 9954-9960

  Mark, Pekka ^a   Nilsson, Lennart ^a  

^a KAROLINSKA INSTITUTE   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

SELF-DIFFUSION COEFFICIENTS;

ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; DIFFUSION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

WATER;

EID: 0035526029     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003020w     Document Type: Article

References (38)

1. Neilson, G. W., Enderby, J. E., Eds. Water and Aqueous Solutions; Adam Hilger: Bristol, 1986.
2. Corongiu, G.; Clementi, E. J. Chem. Phys. 1992, 97, 2030.
3. Narten, A. H.; Levy, H. A. J. Chem. Phys. 1971, 55, 2263.
4. Neilson, G. W.; Enderby, J. E. J. Phys. Chem. 1996, 100, 1317.
5. Soper, A. K.; Phillips, M. G. Chem. Phys. 1986, 107, 47.
6. Postorino, P.; Tromp, R. H.; Ricci, M.-A.; Soper, A. K.; Neilson, G. W. Nature 1993, 366, 668.
7. Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 106, 247.
8. Mills, R. J. Phys. Chem. 1973, 77, 685.
9. Price, W. S.; Ide, H.; Arata, Y. J. Phys. Chem. A 1999, 103, 448.
10. Soper, A. K. J. Phys.: Condens. Matter 1996, 8, 9263.
11. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
12. Neria, E.; Fischer, S.; Karplus, M. J. Chem. Phys. 1996, 105, 1902.
13. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, 1981, p 331.
14. Berweger, C. D.; van Gunsteren, W. F.; Müller-Plathe, F. Chem. Phys. Lett. 1995, 232, 429.
15. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
16. Matsuoka, O.; Clementi, E.; Yoshimine, M. J. Chem. Phys. 1976, 64, 1351.
17. Watanabe, K.; Klein, M. L. Chem. Phys. 1989, 131, 157.
18. Liu, Y.; Ichiye, T. J. Phys. Chem. 1996, 100, 2723.
19. Buch, V.; Sandler, P.; Sadlej, J. J. Phys. Chem. B 1998, 102, 8641.
20. Levitt, M.; Hirshberg, M.; Sharon, R.; Laidig, K. E.; Daggett, V. J. Phys. Chem. B 1997, 101, 5051.
21. Jorgensen, W. L.; Jenson, C. J. Comput. Chem. 1998, 19, 1179.
22. Chialvo, A. A.; Cummings, P. T. J. Chem. Phys. 1996, 105, 8274.
23. Dang, L. X. J. Phys. Chem. B 1998, 102, 620.
24. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
25. Darden, T. A.; Sagui, C. Annu. Rev. Biophys. Biomol. Struct. 1999, 28, 155.
26. van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. Engl. 1990, 29, 992.
27. Ewald, P. Ann. Phys. 1921, 64, 253.
28. Steinbach, P. J.; Brooks, B. R. J. Comput. Chem. 1994, 15, 667.
29. Prevost, M.; Van Belle, D.; Lippens, G.; Wodak, S. Mol. Phys. 1990, 71, 587.
30. Harvey, S. C.; Tan, R. K.-Z.; Cheatham, T. E., III J. Comput. Chem. 1998, 19, 726.
31. van der Spoel, D.; van Maaren, P. J.; Berendsen, H. J. C. J. Chem. Phys. 1998, 108, 10220.
32. Feller, S. E.; Pastor, R. W.; Rojnuckarin, A.; Bogusz, S.; Brooks, B. R. J. Phys. Chem. 1996, 100, 17011.
33. Tasaki, K.; McDonald, S.; Brady, J. W. J. Comput. Chem. 1993, 14, 278.
34. Liu, Q.; Schmidt, R. K.; Teo, B.; Karplus, P. A.; Brady, J. W. J. Am. Chem. Soc. 1997, 119, 7851.
35. Smith, P. E.; Blatt, H. D.; Pettitt, B. M. J. Phys. Chem. B 1997, 101, 3886.
36. Makarov, V. A.; Feig, M.; Andrews, B. K.; Pettitt, B. M. Biophys. J. 1998, 75, 150.
37. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford Science: Oxford, 1987.
38. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.