Variational formula for the free energy based on incomplete sampling in a molecular simulation

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 68, Issue 2 2, 2003, Pages

  Lu, Nandou ^a,b   Adhikari, Jhumpa ^a   Kofke, David A ^a  

^a State University of New York   (United States)

^b JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ENTROPY; FREE ENERGY; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; THERMODYNAMIC STABILITY;

FREE ENERGY PERTURBATION; GIBBS-BOGOLIUBOV INEQUALITY; HARD SPHERE SOLID; POLYDISPERSE;

STATISTICAL MECHANICS;

EID: 37649030391     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (37)

1. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
2. R. B. Griffiths, J. Math. Phys. 5, 1215 (1964).
3. D. Frenkel, in Proceedings of the Como School on Monte Carlo and Molecular Dynamics Simulation, edited by K. Binder and G. Ciccotti (SIF, Bologna, 1996), p. 4.
4. K. Denbigh, Principles of Chemical Equilibrium (Cambridge University Press, Cambridge, England, 1971).
5. Of course, the second law can be derived mathematically, so one might argue that there should be no distinction between these approaches and the "purely mathematical" ones.
6. C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997).
7. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954).
8. G. Hummer and A. Szabo, Proc. Natl. Acad. Sci. U.S.A. 98, 3658 (2001).
9. A. E. Mark, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer (Wiley, New York, 1998), Vol. 2, p. 1070.
10. N. Lu and D. A. Kofke, J. Chem. Phys. 114, 7303 (2001).
11. D. A. Hendrix and C. Jarzynski, J. Chem. Phys. 114, 5974 (2001).
12. D. M. Zuckerman and T. B. Woolf, Phys. Rev. Lett. 89, 180602 (2002).
13. K. S. Shing and K. E. Gubbins, Mol. Phys. 46, 1109 (1982).
14. G. Crooks, J. Stat. Phys. 90, 1481 (1998).
15. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego, 2002).
16. D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, Oxford, 1987).
17. W. G. Hoover, Time Reversibility, Computer Simulation, and Chaos (World Scientific, Singapore, 1999).
18. J. E. Hunter III, W. P. Reinhardt, and T. F. Davis, J. Chem. Phys. 99, 6856 (1993).
19. W. G. Hoover and F. H. Ree, J. Chem. Phys. 49, 3609 (1968).
20. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984).
21. J. R. Morris and K. M. Ho, Phys. Rev. Lett. 74, 940 (1995).
22. K. R. Hall, J. Chem. Phys. 57, 2252 (1972).
23. D. A. Kofke and E. D. Glandt, J. Chem. Phys. 90, 439 (1989).
24. J. J. Salacuse and G. Stell, J. Chem. Phys. 77, 3714 (1982).
25. D. A. Kofke, Ph.D. thesis, University of Pennsylvania, 1989.
26. D. A. Kofke and E. D. Glandt, J. Chem. Phys. 92, 658 (1990).
27. D. A. Kofke and E. D. Glandt, J. Chem. Phys. 92, 4417 (1990).
28. R. H. Swendsen and J.-S. Wang, Phys. Rev. Lett. 57, 2607 (1986).
29. U. H. E. Hansmann, Chem. Phys. Lett. 281, 140 (1997).
30. D. A. Kofke, J. Chem. Phys. 117, 6911 (2002).
31. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
32. N. F. Carnahan and K. E. Starling, J. Chem. Phys. 51, 635 (1969).
33. N. Lu, J. K. Singh, and D. A. Kofke, J. Chem. Phys. 118, 2977 (2003).
34. N. Lu and D. A. Kofke, J. Chem. Phys. 115, 6866 (2001).
35. D. A. Kofke and P. T. Cummings, Mol. Phys. 92, 973 (1997).
36. N. Lu and D. A. Kofke, J. Chem. Phys. 111, 4414 (1999).
37. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).