Equilibrium free energies from fast-switching trajectories with large time steps

Journal of Chemical Physics

Volumn 124, Issue 4, 2006, Pages

  Lechner, Wolfgang ^a   Oberhofer, Harald ^a   Dellago, Christoph ^a   Geissler, Phillip L ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EQUILIBRIUM FREE ENERGIES; FAST-SWITCHING TRAJECTORIES; PHASE-SPACE MAPPINGS; THERMODYNAMIC ACCURACY;

COMPUTER SIMULATION; EQUATIONS OF MOTION; MAPPING; SWITCHING;

TRAJECTORIES;

EID: 31544454748     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2162874     Document Type: Article

References (25)

1. H. B. Callen, Thermodynamics and an Introduction to Thermostatistics, 2nd ed. (Wiley, New York, 1985).
2. C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997).
3. G. E. Crooks, J. Stat. Phys. 90, 1481 (1998).
4. B. Ilan, E. Tajkhorshid, K. Schulten, and G. A. Voth, Proteins: Struct., Funct., Bioinf. 55, 223 (2004).
5. D. A. Hendrix and C. Jarzynski, J. Chem. Phys. 114, 5974 (2001).
6. G. Hummer, J. Chem. Phys. 114, 7330 (2001).
7. S. X. Sun, J. Chem. Phys. 118, 5769 (2003).
8. F. M. Ytreberg and D. M. Zuckerman, J. Chem. Phys. 120, 10876 (2004).
9. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
10. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 2002).
11. H. Oberhofer, C. Dellago, and P. L. Geissler, J. Phys. Chem. 109, 6902 (2005).
12. C. Jarzynski, Phys. Rev. E 65, 046122 (2002).
13. D. Wu and D. A. Kofke, J. Chem. Phys. 122, 204104 (2005).
14. R. Zwanzig, Nonequilibrium Statistical Mechanics (Oxford University Press, Oxford, 2001).
15. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
16. C. Jarzynski, Phys. Rev. E 56, 5018 (1997).
17. J. Gore, F. Ritort, and C. Bustamante, Proc. Natl. Acad. Sci. U.S.A. 100, 12564 (2003).
18. D. Zuckerman and T. Woolf, Phys. Rev. Lett. 89, 180602 (2002).
19. N. Lu and D. A. Kofke, J. Chem. Phys. 114, 7303 (2001).
20. N. Lu and D. A. Kofke, J. Chem. Phys. 115, 6866 (2001).
21. D. Wu and D. A. Kofke, J. Chem. Phys. 121, 8742 (2004).
22. D. Wu and D. A. Kofke, Phys. Rev. E 70, 066702 (2004).
23. F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001).
24. S. Duane, A. Kennedy, B. J. Pendleton, and D. Roweth, Phys. Lett. B 61, 216 (1987).
25. M. Ath̀nes, Eur. Phys. J. B 38, 651 (2004).