Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

Journal of Chemical Physics

Volumn 113, Issue 7, 2000, Pages 2583-2593

  Sakane, Shinichi ^a   Yezdimer, Eric M ^a,b   Liu, Wenbin ^a   Barriocanal, Jose A ^a   Doren, Douglas J ^a   Wood, Robert H ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIC PHYSICS; COMPUTER SIMULATION; FREE ENERGY; HYDRATION; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; WATER;

AB INITIO/CLASSICAL FREE ENERGY PERTURBATION (ABC-FEP) METHOD;

MOLECULAR PHYSICS;

EID: 0034250450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1305862     Document Type: Article

References (88)

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2. See, for example, P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 100, 2706 (1996); R. B. Gupta and K. P. Johnston, Ind. Eng. Chem. Res. 33, 2819 (1994); A. Belonoshko and S. K. Saxena, Geochim. Cosmochim. Acta 55, 381 (1991).
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19. H. S. Ashbaugh and R. H. Wood, J. Chem. Phys. 106, 8135 (1997).
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21. B. Efron, The Jacknife, the Bootstrap and Other Resampling Plans (Society for Applied Mathematics, Philadelphia, 1982).
22. R. H. Wood, W. C. F. Muhlbauer, and P. T. Thompson, J. Phys. Chem. 95, 6670 (1991).
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26. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
27. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
28. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
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32. K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
33. GAUSSIAN 98 (Revision A. 1), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA (1998).
34. JAGUAR 3.5, Schrödinger, Inc. (Portland, OR, 1998).
35. Ultra-fine convergence option and a frozen core approximation were used for all the LMP2 calculations.
36. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
37. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
38. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
39. J. M. Pérez-Jordá and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995).
40. E. M. Mas and K. Szalewicz, private communication.
41. The International Association for the Properties of Water and Steam (IAPWS) release "on the IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use" (September 1996).
42. P. G. Hill, J. Phys. Chem. Ref. Data 19, 1233 (1990).
43. T. R. Forester, and W. Smith, DL_POLY_2.0 Daresbury Laboratory, Daresbury: Warrington, England, 1995.
44. R. Pomés and J. A. McCammon, Chem. Phys. Lett. 166, 425 (1990).
45. C. Lin and R. H. Wood, J. Phys. Chem. 100, 16399 (1996).
46. See, for example, P. B. Balbuena, K. P. Johnston, and P. J. Rossky, J. Phys. Chem. 100, 2706 (1996);
47. R. B. Gupta and K. P. Johnston, Ind. Eng. Chem. Res. 33, 2819 (1994);
48. A. Belonoshko and S. K. Saxena, Geochim. Cosmochim. Acta 55, 381 (1991).
49. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Phys. Chem. A 102, 7885 (1998).
50. C. Molteni and M. Parrinello, J. Am. Chem. Soc. 120, 2168 (1998);
51. L. V. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 111, 1587 (1999).
52. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990);
53. G. A. Kaminski and W. L. Jorgensen, J. Phys. Chem. B 102, 1787 (1998);
54. A. Tongraar, K. R. Liedl, and B. M. Rode, J. Phys. Chem. A 101, 6299 (1997);
55. J. Gao, Acc. Chem. Res. 29, 298 (1996).
56. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994);
57. C. J. Cramer and D. G. Truhlar, Chem. Rev. ibid. 99, 2161 (1999).
58. B. Marten, K. Kim, C. Cortis, R. A. Friesner, R. B. Murphy, M. N. Ringnalda, D. Sitkoff, and B. Honig, J. Phys. Chem. 100, 11775 (1996);
59. P. N. Day, J. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen, J. Chem. Phys. 105, 1968 (1996).
60. R. H. Wood, E. M. Yezdimer, S. Sakane, J. A. Barriocanal, and D. J. Doren, J. Chem. Phys. 110, 1329 (1999).
61. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
62. A. Ben-Naim and Y. Marcus, J. Chem. Phys. 81, 2016 (1984).
63. H. S. Ashbaugh and R. H. Wood, J. Chem. Phys. 106, 8135 (1997).
64. G. Hummer, L. R. Pratt, A. E. Garcia, B. J. Berne, and S. W. Rick, J. Phys. Chem. B 101, 3017 (1997).
65. B. Efron, The Jacknife, the Bootstrap and Other Resampling Plans (Society for Applied Mathematics, Philadelphia, 1982).
66. R. H. Wood, W. C. F. Muhlbauer, and P. T. Thompson, J. Phys. Chem. 95, 6670 (1991).
67. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
68. M. Medeiros and M. E. Costas, J. Chem. Phys. 107, 2012 (1997).
69. E. M. Yezdimer and P. T. Cummings, Mol. Phys. 97, 993 (1999).
70. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988);
71. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
72. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
73. S. Sæbø and P. Pulay, Theor. Chim. Acta 69, 357 (1986).
74. G. C. Groenenboom, E. M. Mas, R. Bukowski, K. Szalewicz, P. E. S. Wormer, and A. van dar Avoird, Phys. Rev. Lett. 84, 4072 (2000);
75. E. M. Mas, R. Bukowski, K. Szalewicz, G. C. Groenenboom, P. E. S. Wormer, and A. van dar Avoird, J. Chem. Phys., to be submitted.
76. K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
77. GAUSSIAN 98 (Revision A.I), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA (1998).
78. JAGUAR 3.5, Schrödinger, Inc. (Portland, OR, 1998).
79. Ultra-fine convergence option and a frozen core approximation were used for all the LMP2 calculations.
80. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
81. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
82. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
83. J. M. Pérez-Jordá and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995).
84. E. M. Mas and K. Szalewicz, private communication.
85. The International Association for the Properties of Water and Steam (IAPWS) release "on the IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use" (September 1996).
86. P. G. Hill, J. Phys. Chem. Ref. Data 19, 1233 (1990).
87. T. R. Forester, and W. Smith, DL_POLY_2.0 Daresbury Laboratory, Daresbury: Warrington, England, 1995.
88. R. Pomès and J. A. McCammon, Chem. Phys. Lett. 166, 425 (1990).