Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation

Molecular Physics

Volumn 92, Issue 6, 1997, Pages 973-996

  Kofke, David A ^a   Cummings, Peter T ^a,b,c  

^a STATE UNIVERSITY OF NEW YORK   (United States)

^b University of Tennessee Knoxville   (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000521710     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797169600     Document Type: Article

References (85)

1. Deitrick, G. L., Scriven, L. E., and Davis, H. T., 1989. J. chem. Phys., 90:2370
2. Nezbeda, I., and Kolafa, J., 1991. Molec. Simul., 5:391
3. Pearlman, D. A., 1994. J. comput. Chem., 15:105
4. Beutler, T. C., Béguelin, D. R., and van Gunsteren, W. F., 1995. J. chem. Phys., 102:3787
5. Allen, M. P., and Tildesley, D. J., 1987. Computer Simulation of Liquids, Oxford:Clarendon.
6. Frenkel, D., 1989. Computer Modeling of Fluids, Polymers and Solids, NATO Advanced Study Institute Series Edited by:Catlow, C. R. A., 83Deventer:Kluwer.
7. Kollman, P., 1993. Chem. Rev., 32:2395
8. Siepmann, J. I., 1990. Molec. Phys., 70:1145
9. Frenkel, D., and Smit, B., 1992. Molec. Phys., 75:983
10. Frenkel, D., Mooij, G. C. A., and Smit, B., 1992. J. Phys.:condens. Matter, 4:3053
11. de Pablo, J. J., Laso, M., and Suter, U. W., 1992. J. chem. Phys., 96:6157
12. Wilding, N. B., and Müller, M., 1994. J. chem. Phys., 101:4324
13. Escobedo, F. A., and de Pablo, J. J., 1995. J. chem. Phys., 103:2703
14. Shing, K. S., and Gubbins, K. E., 1982. Molec. Phys., 46:1109
15. Reynolds, C. A., King, P. M., and Richards, W. G., 1992. Molec. Phys., 76:251
16. Frenkel, D., and Smit, B., 1996. Understanding Molecular Simulation:From Algorithms to Applications, New York:Academic Press.
17. Zwanzig, R. W., 1954. J. chem. Phys., 22:1420
18. Widom, B., 1963. J. chem. Phys., 39:2808
19. Jackson, J. L., and Klein, L. S., 1964. Phys. Fluids, 7:228
20. Powles, J. G., Evans, W. A. B., and Quirke, N., 1982. Molec. Phys., 46:1347
21. Powles, J. G., 1982. Chem. Phys. Lett., 86:335
22. Guillot, B., and Guissani, Y., 1985. Molec. Phys., 54:455
23. Han, K.-K., Cushman, J. H., and Diestler, D. J., 1990. J. chem. Phys., 93:5167
24. Parsonage, N., 1996. J. Chem. Soc., Faraday Trans., 92:1129
25. Valleau, J. P., and Card, D. N., 1972. J. chem. Phys., 57:5457
26. Torrie, G. M., and Valleau, J. P., 1977. J. comput. Phys., 23:187
27. Shing, K. S., and Gubbins, K. E., 1981. Molec. Phys., 43:717
28. Ding, K., and Valleau, J. P., 1993. J. chem. Phys., 98:3306
29. Jorgensen, W. L., and Ravimohan, C., 1985. J. chem. Phys., 83:3050
30. Bennett, C. H., 1976. J. comput. Phys., 22:245
31. Parsonage, N. G., 1996. Molec. Phys., 89:1133
32. Henderson, J. R., 1997. Molec. Phys., 90:581
33. Mon, K. K., and Griffiths, R. B., 1985. Phys. Rev. A, 31:956
34. Blake, J. F., and Jorgensen, W. L., 1990. J. Am. chem. Soc., 112:7269
35. Morgantini, P.-Y., and Kollman, P. A., 1995. J. Am. chem. Soc., 117:6057
36. Lyubartsev, A. P., Marsinovski, A. A., Shevkunov, S. V., and Vorontsov-Velyaminov, P. N., 1992. J. chem. Phys., 96:1776
37. Kaminsky, R. D., 1994. J. chem. Phys., 101:4986
38. Attard, P., 1993. J. chem. Phys., 98:2225
39. Liu, Z., and Berne, B. J., 1993. J. chem. Phys., 99:6071
40. Escobedo, F. A., and de Pablo, J. J., 1996. Molec. Phys., 89:1733
41. Panagiotopoulos, A. Z., 1987. Molec. Phys, 61:813
42. Panagiotopoulos, A. Z., 1995. Observation, Prediction and Simulation of Phase Transitions in Complex Fluids, Edited by:Baus, M., Deventer:Kluwer.
43. Escobedo, F. A., and de Pablo, J. J., 1997. J. chem. Phys., 106:2911
44. Kofke, D. A., 1993. Molec. Phys., 78:1331
45. Kofke, D. A., 1993. J. chem. Phys., 98:4149
46. Mehta, M., and Kofke, D. A., 1994. Chem. Engng Sci., 49:2633
47. Liu, A., and Govind, R., 1994. Molec. Phys., 83:779
48. Liu, A., 1996. Molec. Phys., 89:1651
49. Fay, P. J., Ray, J. R., and Wolf, R. J., 1994. J. chem. Phys., 100:2154
50. Ferrenberg, A. M., and Swendsen, R. H., 1988. Phys. Rev. Lett., 61:2635
51. Ferrenberg, A. M., and Swendsen, R. H., 1989. Phys. Rev. Lett., 63:1195
52. Kumar, S., Bouzida, D., Swendsen, R. H., Kollman, P. A., and Rosenberg, J. M., 1992. J. comput. Chem., 13:1011
53. Kumar, S., Rosenberg, J. M., Bouzida, D., Swendsen, R. H., and Kollman, P. A., 1995. J. comput. Chem., 16:1339
54. Ferrenberg, A. M., Landau, D. P., and Swendsen, R. H., 1995. Phys. Rev. E, 51:5092
55. Kiyohara, K., Gubbins, K. E., and Panagiotopoulos, A. Z., 1997. J. chem. Phys., 106:3338
56. Allen, M. P., Proceedings of the Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry. Como. Edited by:Binder, K., and Ciccotti, G., pp. 255Bologna:Italian Physical Society. 1996
57. Laird, B. B., and Haymet, A. D. J., 1992. Molec. Phys., 75:71
58. Li, T. W., Munoz, F., and Chimowitz, E. H., 1994. J. chem. Phys., 101:5136
59. Dejaegere, A., and Karplus, M., 1996. J. phys. Chem., 100:11 148
60. Grassberger, P., and Hegger, R., 1995. J. Phys.:condens. Matter, 7:3089
61. Bereolos, P., Talbot, J., and Chao, K.-C., 1996. Molec. Phys., 89:1621
62. Frenkel, D., and Ladd, A. J. C., 1984. J. chem. Phys., 81:3188
63. Powles, J. G., Holtz, B., and Evans, W. A. B., 1994. J. chem. Phys., 101:7804
64. Rowley, R. L., Shupe, T. D., and Schuck, M. W., 1995. Fluid Phase Equilib., 104:159
65. Han, K.-K., 1992. Phys. Lett. A, 165:28
66. Lee, J., 1993. Phys. Rev. Lett., 71:211
67. Hao, M.-H., and Scheraga, H. A., 1994. J. phys. Chem., 98:4940
68. Swope, W. C., and Andersen, H. C., 1995. J. chem. Phys., 102:2851
69. Carnahan, N. F., and Starling, K. E., 1969. J. chem. Phys., 51:635
70. Siepmann, J. I., McDonald, I. R., and Frenkel, D., 1992. J. Phys.:condens. Matter, 4:679
71. Mansoori, G. A., Carnahan, N. F., Starling, K. E., and Leland, T. W., Jr. 1971. J. chem. Phys., 54:1523
72. Howard, R. A., 1971. Dynamic Probabilistic Systems, Vol. 1, Markov Models, New York:Wiley. chapter 5
73. Boublík, T., 1986. Molec. Phys., 59:775
74. Mitchell, M. J., and McCammon, J. A., 1991. J. comput. Chem., 12:271
75. Reiss, H., 1965. Adv. chem. Phys., 9:1
76. Barker, J. A., and Henderson, D., 1976. Rev. mod. Phys., 48:587
77. Labík, S., and Smith, W. R., 1994. Molec. Simul., 12:23
78. Barosová, M., Malijevsky, M., Labík, S., and Smith, W. R., 1996. Molec. Phys., 87:423
79. Cracknell, R. F., Nicholson, D., Parsonage, N. G., and Evans, H., 1990. Molec. Phys., 71:931
80. Owicki, J. C., and Scheraga, H. A., 1977. Chem. Phys. Lett., 47:600
81. Orkoulas, G., and Panagiotopoulos, A. Z., 1993. Fluid Phase Equilib., 83:223
82. Pearlman, D. A., and Kollman, P. A., 1989. J. chem. Phys., 90:2460
83. Straatsma, T. P., and McCammon, J. A., 1991. J. chem. Phys., 95:1175
84. Wood, R. H., Mühlbauer, W. C. F., and Thompson, P. T., 1991. J. phys. Chem., 95:6670
85. Draper, N. R., and Smith, H., 1981. Applied Regression Analysis, 108New York:Wiley.