The reaction field method in molecular dynamics simulations of point-polarizable water models

Molecular Physics

Volumn 88, Issue 4, 1996, Pages 1089-1108

  Roberts, J E ^a   Woodman, B L ^a   Schnitker, J ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347263804     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979609484495     Document Type: Article

References (73)

1. Stillinger, F. H., 1975. Adv. chem. Phys., 31:2
2. Berendsen, H. J. C., Postma, J. P. M., Van Gunsteren, W. F., and Hermans, J., 1981. Intermolecular Forces Edited by:Pullman, B., Dordrecht:Reidel.
3. See, E. G., Lee, C., Chen, H., and Fitzgerald, G., 1995. J. chem. Phys., 102:1266 for recent quantum-mechanical calculations of water clusters
4. Allen, M. P., and Tildesley, D. J., 1987. Computer Simulation of Liquids Oxford:Clarendon. See, and references therein
5. Warshel, A., and Levitt, M., 1976. J. Molec. Biol., 103:227
6. Pollock, E. L., and Alder, B. J., 1977. Phys. Rev. Lett., 39:299
7. See, E. G., and Tosi, M. P., 1964. Solid State Physics Edited by:Seitz, F., and Turnbull, D., Vol. 16, New York:Academic Press. in
8. Barker, J. A., and Watts, R. O., 1973. Molec. Phys., 26:789
9. Van Gunsteren, W. F., Berendsen, H. J. C., and Rullmann, J. A. C., 1978. Discuss. Faraday Soc., 66:4
10. Warshel, A., 1979. J. phys. Chem., 83:1640
11. Adams, D. J., Adams, E. M., and Hills, G. J., 1979. Molec. Phys., 38:387
12. Steinhauser, O., 1982. Molec. Phys., 45:335
13. King, G., and Warshel, A., 1989. J. chem. Phys., 91:3647
14. Alper, H., and Levy, R. M., 1993. J. chem. Phys., 99:9847
15. Tironi, I. G., Sperb, R., Smith, P. E., and Van Gunsteren, W. F., 1995. J. Chem. Phys., 102:5451
16. Darden, T., York, D., and Pedersen, L., 1993. J. chem. Phys., 98:10089 Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., and Pedersen, L., 1995, J. chem. Phys.103, 8577
17. Greengard, L., 1994. Science, 265:909 Petersen, H. G., Soelvason, D., Perram, J. W., and Smith, E. R., 1994, J. chem. Phys.101, 8870
18. Luty, B. A., Davis, M. E., Tironi, I. G., and Van Gunsteren, W. F., 1994. Molec. Simul., 14:11 Luty, B. A., Tironi, I. G., and Van Gunsteren, W. F., 1995, J. chem. Phys.103, 3014
19. Roberts, J. E., and Schnitker, J., 1994. J. chem. Phys., 101:5024 (a);(b) idem, 1995, J. phys. Chem.99, 1322
20. Warshel, A., and Chu, Z. T., 1994. Structure and Reactivity in Aqueous Solution Edited by:Cramer, C. J., and Truhlar, D. G., Washington, DC:American Chemical Society. As often emphasized by Warshel and coworkers, see, e.g.
21. ÅQvist, J., 1990. J. phys. Chem., 94:8021 idem, 1994, J. phys. Chem.98, 8253
22. Berkowitz, M., and Mccammon, J. A., 1982. Chem. Phys. Lett., 90:215
23. Brooks, C. L., III and Karplus, M., 1983. J. chem. Phys., 79:6312
24. Juffer, A. H., and Berendsen, H. J. C., 1993. Molec. Phys., 79:623
25. Lee, F. S., and Warshel, A., 1992. J. chem. Phys., 97:3100
26. Sprik, M., and Klein, M. L., 1988. J. chem. Phys., 89:7556 Sprik, M., Klein, M. L., and Watanabe, K., 1991, J. phys. Chem.94, 6483;Sprik, M., 1991, J. phys. Chem.95, 2283
27. Halley, J. W., Rustad, J. R., and Rahman, A., 1993. J. chem. Phys., 98:4110
28. Rick, S. W., Stuart, S. J., and Berne, B. J., 1994. J. chem. Phys., 101:6141
29. Rullmann, J. A. C., and Van Duijnen, P. T., 1988. Molec. Phys., 63:451
30. Stillinger, F. H., and David, C. W., 1978. J. chem. Phys., 69:1473
31. Barnes, P., Finney, J. L., Nicholas, J. D., and Quinn, J. E., 1979. Nature, 282:459
32. Clementi, E., and Corongiu, G., 1983. Int. J. quantum Chem., 10:31 Detrich, J., Corongiu, G., and Clementi, E., 1984, Chem. Phys. Lett.112, 426
33. Lybrand, T. P., and Kollman, P. A., 1985. J. chem. Phys., 83:2923 see also Berne, B. J., and Wallqvist, A., 1988, J. chem. Phys.88, 8016
34. Ahlström, P., Wallqvist, A., Engström, S., and Jönsson, B., 1989. Molec. Phys., 68:563
35. Kuwajima, S., and Warshel, A., 1990. J. phys. Chem., 94:460
36. Wallqvist, A., Ahlström, P., and Karlström, G., 1990. J. phys. Chem., 94:1649
37. Caldwell, J., Dang, L. X., and Kollman, P. A., 1990. J. Amer. chem. Soc., 112:9144
38. Dang, L. X., 1992. J. chem. Phys., 97:2659
39. Wallqvist, A., and Berne, B. J., J. phys. Chem., 9713841
40. Bernardo, D. N., Ding, Y., Krogh-Jespersen, K., and Levy, R. M., 1994. J. phys. Chem., 98:4180 (a);(b) idem., 1995, J. comput. Chem.16, 1141
41. Caldwell, J. W., and Kollman, P. A., 1994. J. phys. Chem., 99:6208
42. Laasonen, K., Sprik, M., Parrinello, M., and Car, R., 1993. J. chem. Phys., 99:9080
43. Teleman, O., Jönsson, B., and Engström, S., 1987. Molec. Phys., 60:193
44. Toukan, K., and Rahman, A., 1985. Phys. Rev. B, 31:2643
45. See, E. G., Brandt, S., and Dahmen, H. D., 1995. The Picture Book of Quantum Mechanics, 2nd edn. New York:Wiley.
46. Delbuono, G. S., Rossky, P. J., and Schnitker, J., 1991. J. chem. Phys., 95:3728
47. Vesely, F. J., 1977. J. comput. Phys., 24:361
48. Zhu, S.-B., and Wong, C. F., 1993. J. chem. Phys., 98:8892, 99, 9047
49. See, E. G., and Dykstra, C. E., 1993. Chem. Rev., 93:2339
50. Murphy, W. F., 1977. J. chem. Phys., 67:5877
51. Pratt, L. R., 1980. Molec. Phys., 40:347
52. Saboungi, M.-L., Rahman, A., Halley, J. W., and Blander, M., 1988. J. chem. Phys., 88:5818
53. Van Belle, D., Froeyen, M., Lippens, G., and Wodak, S., 1992. Molec. Phys., 77:239
54. Böttcher, C. J. F., 1973. Theory of Electric Polarization, 2nd edn. Amsterdam:Elsevier.
55. Berendsen, H. J. C., and Van Gunsteren, W. F., 1984. Molecular Liquids—Dynamics and Interactions Edited by:Barnes, A. J., Dordrecht:Reidel.
56. Stillinger, F. H., and Rahman, A., 1974. J. chem. Phys., 60:1545
57. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., and Klein, M. L., 1983. J. chem. Phys., 79:926
58. Palmö, K., Mirkin, N. G., Pietilä, L.-O., and Krimm, S., 1993. Macromolecules, 26:6831
59. DISCOVER User Guide. 1993. Part 1, Version 2.9/3.1 San Diego:Biosym Technologies.
60. Postma, J. P. M., 1985. Groningen University, The Netherlands. Ph.D. thesis
61. Soper, A. K., and Phillips, M. G., 1986. Chem. Phys., 107:47
62. Soper, A. K., 1994. J. chem. Phys., 101:6888
63. Berendsen, H. J. C., Grigera, J. R., and Straatsma, T. P., 1987. J. phys. Chem., 91:6269
64. Matsuoka, O., Clementi, E., and Yoshimine, M., 1976. J. chem. Phys., 64:1351
65. Reimers, J. R., Watts, R. O., and Klein, M. L., 1982. Chem. Phys., 64:95
66. Watanabe, K., and Klein, M. L., 1989. Chem. Phys., 131:157
67. Weingärtner, H., 1982. Z. Phys. Chem. NF, 132:129
68. Struis, R. P.W.J., De Bleijser, J., and Leyte, J. C., 1987. J. phys. Chem., 91:1639
69. See, E. G., Impey, R. W., Madden, P. A., and Mcdonald, I. R., 1982. Molec. Phys., 46:513
70. Mountain, R. D., 1995. J. chem. Phys., 103:3084
71. Jordan, P. C., Van Maaren, P. J., Mavri, J., Van Der Spoel, D., and Berendsen, H. J. C., 1995. J. chem. Phys., 103:2272
72. Rustad, J. R., Hay, B. P., and Halley, J. W., 1995. J. chem. Phys., 102:427
73. Liebmann, S. P., and Moskowitz, J. W., 1971. J. chem. Phys., 54:3622