Getting the most from molecular simulation

Molecular Physics

Volumn 102, Issue 4 PART III, 2004, Pages 405-420

  Kofke, David A ^a  

^a the State University of New York   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DATA REDUCTION; ELECTRON ENERGY LEVELS; FREE ENERGY; MATHEMATICAL MODELS; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PHASE METERS; PROBLEM SOLVING; QUANTUM THEORY; STATISTICAL MECHANICS; TOPOLOGY;

BOLTZMAN FACTORS; MOLECULAR SIMULATIONS; PHASE-SPACE REGIONS; SUBSETS;

MOLECULAR DYNAMICS;

EID: 3042728357     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970410001683861     Document Type: Review

References (81)

1. FRENKEL, D., and SMIT, B., 2002, Understanding Molecular Simulation: From Algorithms to Applications, 2nd Edn (New York, London: Academic Press).
2. ALLEN, M. P., and TILDESLEY, D. J., 1987, Computer Simulation of Liquids (Oxford: Clarendon Press).
3. BRUCE, A. D., and WILDING, N. B., 2003, Adv. Chem. Phys., 127, 1.
4. BATTAILE, C. C., and SROLOVITZ, D. J., 2002, Ann. Rev. Mat. Res., 32, 297.
5. SMIT, B., and KRISHNA, R., 2001, Current Opin. solid state mater. Sci., 5, 455.
6. VOTER, A., MONTALENTI, F., and GERMANN, T. C., 2002, Ann. Rev. Mat. Res., 32, 321.
7. MCQUARRIE, D. A., 1976, Statistical Mechanics (New York: Harper Row).
8. HANSEN, J. P., and MCDONALD, I. R., 1986, Theory of Simple Liquids, 2nd Edn (New York, London: Academic Press).
9. LU, N. D., and KOFKE, D. A., 2001, J. chem. Phys., 114, 7303.
10. BERG, B. A., 2003, Phys. Rev. Lett., 90, 180601.
11. BRUCE, A. D., WILDING, N. B., and ACKLAND, G. J., 1997, Phys. Rev. Lett., 79, 3002.
12. BRUCE, A. D., JACKSON, A. N., ACKLAND, G. J., and WILDING, N. B., 2000, Phys. Rev. E, 61, 906.
13. JARZYNSKI, C., 2002, Phys. Rev. E, 65, 046122 1.
14. MANOUSIOUTHAKIS, V. I., and DEEM, M. W., 1999, J. chem. Phys., 110, 2753.
15. METROPOLIS, N., ROSENBLUTH, A. W., ROSENBLUTH, M. N., TELLER, A. H., and TELLER, E., 1953, J. chem. Phys., 21, 1087.
16. PANGALI, C., RAO, M., and BERNE, B. J., 1978, Chem. Phys. Lett., 55, 413.
17. RAO, M., and BERNE, B. J., 1979, J. chem. Phys., 71, 129.
18. RAO, M., PANGALI, C., and BERNE, B. J., 1979, Molec. Phys., 37, 1773.
19. MEZEI, M., 1983, Molec. Phys., 48, 1075.
20. BUSCH, N. A., WERTHEIM, M. S., CHIEW, Y. C., and YARMUSH, M. L., 1994, J. chem. Phys., 101, 3147.
21. TSANGARIS, D. M., and DE PABLO, J. J., 1994, J. chem. Phys., 101, 1477.
22. CHEN, B., and SIEPMANN, J. I., 2000, J. phys. Chem. B, 104, 8725.
23. WIERZCHOWSKI, S., and KOFKE, D. A., 2001, J. chem. Phys., 114, 8752.
24. SIEPMANN, J. I., 1990, Molec. Phys., 70, 1145.
25. SIEPMANN, J. I., and FRENKEL, D., 1992, Molec. Phys., 75, 59.
26. DE PABLO, J. J., LASO, M., and SUTER, U. W., 1992, J. chem. Phys., 96, 6157.
27. MARTIN, M. G., and SIEPMANN, J. I., 1999, J. phys. Chem. B, 103, 4508.
28. MACEDONIA, M. D., and MAGINN, E. J., 1999, Molec. Phys., 96, 1375.
29. DODD, L. R., BOONE, T. D., and THEODOROU, D. N., 1993, Molec. Phys., 78, 961.
30. PANT, P. V. K., and THEODOROU, D. N., 1995, Macromolecules, 28, 7224.
31. MAVRANTZAS, V. G., BOONE, T. D., ZERVOPOULOU, E., and THEODOROU, D. N., 1999, Macromolecules, 32, 5072.
32. DOXASTAKIS, M., MAVRANTZAS, V. G., and THEODOROU, D. N., 2001, J. chem. Phys., 115, 11339.
33. DOXASTAKIS, M., MAVRANTZAS, V. G., and THEODOROU, D. N., 2001, J. chem. Phys., 115, 11352.
34. MARTIN, M. G., CHEN, B., and SIEPMANN, J. I., 2000, J. phys. Chem. B, 104, 2415.
35. DUANE, S., KENNEDY, A., PENDLETON, B. J., and ROWETH, D., 1987, Phys. Lett. B, 195, 216.
36. VLUGT, T. J. H., MARTIN, M. G., SMIT, B., SIEPMANN, J. I., and KRISHNA, R., 1998, Molec. Phys., 94, 727.
37. HETENYI, B., BERNACKI, K., and BERNE, B. J., 2002, J. chem. Phys., 117, 8203.
38. STUART, S. J., ZHOU, R. H., and BERNE, B. J., 1996, J. chem. Phys., 105, 1426.
39. MARTIN, M. G., CHEN, B., and SIEPMANN, J. I., 1998, J. chem. Phys., 108, 3383.
40. CHEN, B., and SIEPMANN, J. I., 1999, Theor. Chem. Acc., 103, 87.
41. CHEN, B., and SIEPMANN, J. I., 1999, Abstr. Pap. Am. Chem. S, 217, U702.
42. CHEN, B., POTOFF, J. J., and SIEPMANN, J. I., 2000, J. phys. Chem. B, 104, 2378.
43. CAR, R., and PARRINELLO, M., 1985, Phys. Rev. Lett., 55, 2471.
44. SWENDSEN, R. H., and WANG, J.-S., 1986, Phys. Rev. Lett., 57, 2607.
45. HANSMANN, U. H. E., 1997, Chem. Phys. Lett., 281, 140.
46. KOFKE, D. A., 2002, J. chem. Phys., 117, 6911.
47. YAN, Q., and DE PABLO, J. J., 1999, J. chem. Phys., 111, 9509.
48. YAN, Q., and DE PABLO, J. J., 2000, J. chem. Phys., 113, 1276.
49. TORRIE, G. M., and VALLEAU, J. P., 1974, Chem. Phys. Lett., 28, 578.
50. TORRIE, G. M., and VALLEAU, J. P., 1977, J. comput. Phys., 23, 187.
51. KOFKE, D. A., and CUMMINGS, P. T., 1997, Molec. Phys., 92, 973.
52. KOFKE, D. A., and CUMMINGS, P. T., 1998, Fluid Phase Equil., 150, 41.
53. VALLEAU, J. P., 1991, J. comput. Phys., 96, 193.
54. VALLEAU, J. P., 1993, J. chem. Phys., 99, 4718.
55. VALLEAU, J., 1999, Adv. chem. Phys., 105, 369.
56. WOLYNES, P. G., ONUCHIC, J. N., and THIRUMALAI, D., 1995, Science, 267, 1619.
57. WANG, J., and VERKHIVKER, G. M., 2003, Phys. Rev. Lett., 90, 188101.
58. VERKHIVKER, G. M., BOUZIDA, D., GEHLHAAR, D. K., REJTO, P. A., FREER, S. T., and ROSE, P. W., 2003, Natl. Acad. Sci. (USA), 100, 5148.
59. ROWLING, J. K., 1999, Harry Potter and the Prisoner of Azkaban (New York: Scholastic Books), p. 163.
60. ERRINGTON, J. R., and DEBENEDETTI, P. G., 2001, Nature, 409, 318.
61. CHANDLER, D., 1987, Introduction to Modern Statistical Mechanics (Oxford: Oxford University Press).
62. BENNETT, C. H., 1976, J. comput. Phys., 22, 245.
63. LEE, J., 1993, Phys. Rev. Lett., 71, 211.
64. WANG, F., and LANDAU, D. P., 2001, Phys. Rev. E, 64, 056101 1.
65. WANG, F., and LANDAU, D. P., 2001, Phys. Rev. Lett., 86, 2050.
66. YAN, Q., and DE PABLO, J. J., 2003, Phys. Rev. Lett., 90, 035701 1.
67. FERRENBERG, A. M., and SWENDSEN, R. H., 1989, Phys. Rev. Lett., 63, 1195.
68. FERRENBERG, A. M., LANDAU, D. P., and SWENDSEN, R. H., 1995, Phys. Rev. E, 51, 5092.
69. WANG, J.-S., TAY, T. K., and SWENDSEN, R. H., 1999, Phys. Rev. Lett., 82, 476.
70. FITZGERALD, M., PICARD, R. R., and SILVER, R. N., 1999, Europhys. Lett., 46, 282.
71. FITZGERALD, M., PICARD, R. R., and SILVER, R. N., 2000, J. stat. Phys., 98, 321.
72. ERRINGTON, J. R., 2003, Phys. Rev. E, 67, 012102.
73. ERRINGTON, J. R., 2003, J. chem. Phys., 118, 9915.
74. ZWANZIG, R. W., 1954, J. chem. Phys., 22, 1420.
75. SHING, K. S., and GUBBINS, K. E., 1982, Molec. Phys., 46, 1109.
76. LU, N. D., SINGH, J. K., and KOFKE, D. A., 2003, J. chem. Phys., 118, 2977.
77. LU, N. D., KOFKE, D. A., and WOOLF, T. B., 2004, J. Comp. Chem., 25, 28.
78. LU, N. D., and KOFKE, D. A., 1999, J. chem. Phys., 111, 4414.
79. LU, N. D., and KOFKE, D. A., 2001, J. chem. Phys., 115, 6866.
80. JARZYNSKI, C., 1997, Phys. Rev. Lett., 78, 2690.
81. CROOKS, G. E., 2000, Phys. Rev. E, 61, 2361.