Rapid calculation of partition functions and free energies of fluids

Journal of Chemical Physics

Volumn 135, Issue 17, 2011, Pages

  Do, Hainam ^a   Hirst, Jonathan D ^a   Wheatley, Richard J ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUOUS SYSTEM; DENSITY OF STATE; HIGH ENERGY; LOW ENERGIES; PARTITION FUNCTIONS;

STATISTICAL MECHANICS;

FREE ENERGY;

BIOPOLYMER; WATER;

ALGORITHM; ARTICLE; CHEMISTRY; GAS; MOLECULAR DYNAMICS; THERMODYNAMICS;

ALGORITHMS; BIOPOLYMERS; GASES; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS; WATER;

EID: 80855128931     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3656296     Document Type: Article

References (24)

1. P. A. Bash, U. C. Singh, R. Langridge, and P. A. Kollman, Science 236, 564 (1987). 10.1126/science.3576184
2. P. A. Bash, U. C. Singh, F. K. Brown, R. Langridge, and P. A. Kollman, Science 235, 574 (1987). 10.1126/science.3810157
3. B. Berg and T. Neuhaus, Phys. Lett. B 267, 249 (1991). 10.1016/0370-2693(91)91256-U
4. J. Hansen and L. Verlet, Phys. Rev. 184, 151 (1969). 10.1103/PhysRev.184. 151
5. D. Henderson and J. A. Barker, Phys. Rev. A 1, 1266 (1970). 10.1103/PhysRevA.1.1266
6. D. Levesque and L. Verlet, Phys. Rev. 182, 307 (1969). 10.1103/PhysRev.182.307
7. S. N. Rao, U. C. Singh, P. A. Bash, and P. A. Kollman, Nature 328, 551 (1987). 10.1038/328551a0 (Pubitemid 17098360)
8. M. D. Tyka, R. B. Sessions, and A. R. Clarke, J. Phys. Chem. B 111, 9571 (1987). 10.1021/jp072357w
9. F. G. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001). 10.1103/PhysRevLett.86.2050 (Pubitemid 32254758)
10. R. P. White and H. Meirovitch, Proc. Natl. Acad. Sci. U.S.A. 101, 9235 (2004). 10.1073/pnas.0308197101 (Pubitemid 38812858)
11. Q. Yan, T. S. Jain, and J. J. de Pablo, Phys. Rev. Lett. 92, 235701 (2004). 10.1103/PhysRevLett.92.235701
12. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954). 10.1063/1.1740193
13. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 61, 2635 (1988). 10.1103/PhysRevLett.61.2635
14. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989). 10.1103/PhysRevLett.63.1195
15. J. S. Wang, T. K. Tay, and R. H. Swendsen, Phys. Rev. Lett. 82, 476 (1999). 10.1103/PhysRevLett.82.476
16. C. J. Geyer and E. A. Thompson, J. Am. Stat. Assoc. 90, 909 (1995). 10.2307/2291325
17. G. Ganzenmuller and P. J. Camp, J. Chem. Phys. 127, 154504 (2007). 10.1063/1.2794042 (Pubitemid 351260776)
18. M. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, Phys. Rev. E 66, 56703 (2002). 10.1103/PhysRevE.66.056703 (Pubitemid 40618607)
19. M. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, J. Chem. Phys. 119, 9406 (2003). 10.1063/1.1615966
20. Q. Yan, R. Faller, and J. J. de Pablo, J. Chem. Phys. 116, 8745 (2002). 10.1063/1.1463055 (Pubitemid 34631421)
21. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987). 10.1080/ 00268978700101491
22. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
23. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego, 2002).
24. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).