A simulation method for calculating the absolute entropy and free energy of fluids: Application to liquid argon and water

Proceedings of the National Academy of Sciences of the United States of America

Volumn 101, Issue 25, 2004, Pages 9235-9240

  White, Ronald P ^a   Meirovitch, Hagai ^a  

^a UNIVERSITY OF PITTSBURGH SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; WATER;

ARTICLE; BOLTZMANN PROBABILITY; CALCULATION; ENERGY; ENTROPY; HYPOTHETICAL SCANNING MONTE CARLO METHOD; LIQUID; MOLECULAR DYNAMICS; MONTE CARLO METHOD; PRIORITY JOURNAL; PROBABILITY; SIMULATION; THERMODYNAMICS; TRANSITION PROBABILITY;

ARGON; BIOPHYSICS; CALORIMETRY; ENTROPY; MODELS, THEORETICAL; PROBABILITY; THERMODYNAMICS; WATER;

EID: 3042681601     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0308197101     Document Type: Article

References (40)

1. Beveridge, D. L. & DiCapua, F. M. (1989) Annu. Rev. Biophys. Biophys. Chem. 18, 431-492.
2. Kollman, P. A. (1993) Chem. Rev. 93, 2395-2417.
3. Jorgensen, W. L. (1989) Acc. Chem. Res. 22, 184-189.
4. Meirovitch, H. (1998) Rev. Comput. Chem. 12, 1-74.
5. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H. & Teller, E. (1953) J. Chem. Phys. 21, 1087-1092.
6. Alder, B. J. & Wainwright, T. E. (1959) J. Chem. Phys. 31, 459-466.
7. McCammon, J. A., Gelin, B. R. & Karplus, M. (1977) Nature 267, 585-590.
8. Szarecka, A., White, R. P. & Meirovitch, H. (2003) J. Chem. Phys. 119, 12084-12095.
9. White, R. P. & Meirovitch, H. (2003) J. Chem. Phys. 119, 12096-12105.
10. Meirovitch, H. (1977) Chem. Phys. Lett. 45, 389-392.
11. Meirovitch, H. (1984) Phys. Rev. B 30, 2866-2874.
12. Meirovitch, H., Vásquez, M. & Scheraga, H. A. (1987) Biopolymers 26, 651-671.
13. Meirovitch, H., Koerber, S. C., Rivier, J. & Hagler, A. T. (1994) Biopolymers 34, 815-839.
14. Chorin, A. J. (1996) Phys. Fluids 8, 2656-2660.
15. Meirovitch, H. (1983) J. Phys. A 16, 839-846.
16. Meirovitch, H. (1985) Phys. Rev. A 32, 3709-3715.
17. Meirovitch, H. (1999) J. Chem. Phys. 111, 7215-7224.
18. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W. & Klein, M. L. (1983) J. Chem. Phys. 79, 926-935.
19. Cheluvaraja, S. & Meirovitch, H. (2004) Proc. Natl. Acad. Sci. USA 101, 9241-9246.
20. Meirovitch, H. & Alexandrowicz, Z. (1976) J. Stat. Phys. 15, 123-127.
21. Li, Z. & Scheraga, H. A. (1988) J. Phys. Chem. 92, 2633-2636.
22. Allen, M. P. & Tildesley, D. J. (1987) Computer Simulation of Liquids (Clarenden, Oxford).
23. Owicki, J. C. (1978) Am. Chem. Soc. Symp. Ser. 86, 159-171.
24. Jorgensen, W. L. (1983) J. Phys. Chem. 87, 5304-5314.
25. Owicki, J. C. & Scheraga, H. A. (1977) Chem. Phys. Lett. 47, 600-602.
26. Torrie, G. M. & Valleau, J. P. (1974) Chem. Phys. Lett. 28, 578-581.
27. Torrie, G. M. & Valleau, J. P. (1977) J. Comp. Phys. 23, 187-199.
28. Levesque, D. & Verlet, L. (1969) Phys. Rev. 182, 307-316.
29. Gosling, E. M. & Singer, K. (1970) Pure Appl. Chem. 22, 303-309.
30. Mezei, M. (1989) Mol. Simul. 2, 201-207.
31. Johnson, J. K., Zollweg, J. A. & Gubbins, K. E. (1993) Mol. Phys. 78, 591-618.
32. Mezei, M., Swaminathan, S. & Beveridge, D. L. (1978) J. Am. Chem. Soc. 100, 3255-3256.
33. Mezei, M. (1982) Mol. Phys. 47, 1307-1315.
34. Mezei, M. (1987) Mol. Phys. 61, 565-582.
35. Jorgensen, W. L., Blake, J. F. & Buckner, J. K. (1989) Chem. Phys. 129, 193-200.
36. Hermans, J., Pathiaseril, A. & Anderson, A. (1988) J. Am. Chem. Soc. 110, 5982-5986.
37. Li, Z. & Scheraga, H. A. (1989) Chem. Phys. Lett. 154, 516-520.
38. Quintana, J. & Haymet, A. D. J. (1992) Chem. Phys. Lett. 189, 273-277.
39. Zacharias, M., Straatsma, T. P. & McCammon, J. A. (1994) J. Chem. Phys. 100, 9025-9031.
40. Pangali, C., Rao, M. & Berne, B. J. (1978) Chem. Phys. Lett. 55, 413-417.