Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density

Journal of Computational Chemistry

Volumn 19, Issue 10, 1998, Pages 1179-1186

  Jorgensen, William L ^a   Jenson, Corky ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

Density; Liquid water; Monte Carlo simulations; Water models

Indexed keywords

EID: 0000035913     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19980730)19:10<1179::AID-JCC6>3.0.CO;2-J     Document Type: Article

References (41)

1. J. A. Barker and R. O. Watts, Chem. Phys. Lett., 3, 144 (1969).
2. A. Rahman and F. H. Stillinger, J. Chem. Phys., 55, 3336 (1971).
3. D. L. Beveridge, M. Mezei, P. K. Mehrotra, F. T. Marchese, G. Ravi-Shanker, T. Vasu, and S. Swaminathan, In Molecular-Based Study of Fluids, (ACS Advances in Chemistry Series 204), J. M. Haile and G. A. Mansoori, Eds., American Chemical Society, Washington, DC, 1983, p. 297.
4. (a) W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys., 79, 926 (1983);
5. (b) W. L. Jorgensen and J. D. Madura, Mol. Phys., 56, 1381 (1985).
6. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, In Intermolecular Forces, B. Pullman, Ed., Reidel, Dordrecht, 1981, p. 331.
7. F. H. Stillinger and A. Rahman, J. Chem. Phys., 60, 1545 (1974).
8. W. L. Jorgensen, J. Am. Chem. Soc., 103, 335 (1981).
9. See, for example: (a) M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988); (b) J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); (c) S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990); (d) T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett., 177, 433 (1991); D. van Belle and S. J. Wodak, J. Am. Chem. Soc., 115, 647 (1993); (f) S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994).
10. See, for example: (a) M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988); (b) J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); (c) S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990); (d) T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett., 177, 433 (1991); D. van Belle and S. J. Wodak, J. Am. Chem. Soc., 115, 647 (1993); (f) S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994).
11. See, for example: (a) M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988); (b) J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); (c) S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990); (d) T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett., 177, 433 (1991); D. van Belle and S. J. Wodak, J. Am. Chem. Soc., 115, 647 (1993); (f) S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994).
12. See, for example: (a) M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988); (b) J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); (c) S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990); (d) T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett., 177, 433 (1991); D. van Belle and S. J. Wodak, J. Am. Chem. Soc., 115, 647 (1993); (f) S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994).
13. See, for example: (a) M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988); (b) J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); (c) S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990); (d) T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett., 177, 433 (1991); D. van Belle and S. J. Wodak, J. Am. Chem. Soc., 115, 647 (1993); (f) S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994).
14. See, for example: (a) M. Sprik and M. L. Klein, J. Chem. Phys., 89, 7556 (1988); (b) J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); (c) S. Kuwajima and A. Warshel, J. Phys. Chem., 94, 460 (1990); (d) T. P. Straatsma and J. A. McCammon, Chem. Phys. Lett., 177, 433 (1991); D. van Belle and S. J. Wodak, J. Am. Chem. Soc., 115, 647 (1993); (f) S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141 (1994).
15. (a) P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Phys. Rev. E, 48, 3799 (1993);
16. (b) F. Sciortino, P. H. Poole, U. Essmann, and H. E. Stanley, Phys. Rev. E, 55, 727 (1997);
17. (c) H. Tanaka, Nature, 380, 328 (1996);
18. (d) H. Tanaka, J. Chem. Phys., 105, 5099 (1996).
19. (a) S. R. Billeter, P. M. King, and W. F. van Gunsteren, J. Chem. Phys., 100, 6692 (1994);
20. (b) L. A. Báez and P. Clancy, J. Chem. Phys. 101, 9837 (1994);
21. (c) A. Wallqvist and P.-O. Åstrand, J. Chem. Phys., 102, 6559 (1995);
22. (d) C. H. Cho, S. Singh, and G. W. Robinson, Phys. Rev. Lett., 76, 1651 (1996).
23. 6 Monte Carlo configurations could be run per day on each processor.
24. 6 Monte Carlo configurations could be run per day on each processor.
25. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Clarendon, Oxford, 1987.
26. W. L. Jorgensen, Chem. Phys. Lett., 92, 405 (1982).
27. (a) G. S. Kell, J. Chem. Eng. Data, 20, 97 (1975);
28. (b) N. E. Dorsey, Properties of Ordinary Water Substance, Reinhold, New York, 1940;
29. (c) C. A. Angell, M. Oguni, and W. J. Sichina, J. Chem. Phys., 86, 998 (1982).
30. (a) H. E. Alper and R. M. Levy, J. Chem. Phys., 91, 1242 (1989);
31. (b) P. E. Smith and W. F. van Gunsteren, J. Chem. Phys., 100, 3169 (1994).
32. K. Watanabe and M. L. Klein, Chem. Phys., 131, 157 (1989).
33. M. Ferrario and A. Tani, Chem. Phys. Lett., 121, 182 (1985).
34. M. Neumann, J. Chem. Phys. 85, 1567 (1986).
35. (a) H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem., 91, 6269 (1987);
36. (b) M. R. Reddy and M. Berkowitz, Chem. Phys. Lett., 155, 173 (1991).
37. J. D. Madura, B. M. Pettitt, and D. F. Calef, Mol. Phys., 64, 325 (1988).
38. A. K. Soper and M. G. Phillips, Chem. Phys., 107, 47 (1985).
39. P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Nature, 360, 324 (1992).
40. For summaries, see: T. I. Mizan, P. E. Savage, and R. M. Ziff, J. Phys. Chem., 98, 13067 (1994); J. Gao, J. Am. Chem. Soc., 115, 6893 (1993).
41. For summaries, see: T. I. Mizan, P. E. Savage, and R. M. Ziff, J. Phys. Chem., 98, 13067 (1994); J. Gao, J. Am. Chem. Soc., 115, 6893 (1993).