Enhanced sampling via strong coupling to a heat bath: Relationship between Tsallis and multicanonical algorithms

Journal of Chemical Physics

Volumn 127, Issue 3, 2007, Pages

  Morishita, Tetsuya ^a   Mikami, Masuhiro ^b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COUPLING AGENTS; KINETIC ENERGY; SAMPLING; THERMOANALYSIS;

ENHANCED SAMPLING; LENNARD-JONES FLUIDS; MULTICANONICAL FORMALISM; PHASE SPACE; TSALLIS ALGORITHMS;

CHEMICAL BONDS;

EID: 34547208059     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2747236     Document Type: Article

References (44)

1. C. Tsallis, J. Stat. Phys. 52, 479 (1988).
2. C. Tsallis, R. S. Mendes, and A. R. Plastino, Physica A 261, 534 (1998).
3. Nonextensive Statistical Mechanics and Its Applications, Lecture Notes in Physics Vol. 560, edited by, S. Abe, and, Y. Okamoto, (Springer-Verlag, Heidelberg, 2001).
4. B. A. Berg and T. Neuhaus, Phys. Lett. B 267, 249 (1991).
5. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992).
6. A. P. Lyubartsev, A. A. Martinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. 96, 1776 (1992).
7. E. Marinari and G. Parisi, Europhys. Lett. 19, 451 (1992).
8. K. Hukusima and K. Nemoto, J. Phys. Soc. Jpn. 65, 1604 (1996).
9. J. H. Hetherington, J. Low Temp. Phys. 66, 145 (1987).
10. M. S. S. Challa and J. H. Hetherington, Phys. Rev. Lett. 60, 77 (1988).
11. M. S. S. Challa and J. H. Hetherington, Phys. Rev. A 38, 6324 (1988).
12. R. S. Johal, A. Planes, and E. Vives, Phys. Rev. E 68, 056113 (2003).
13. T. Morishita, J. Chem. Phys. 119, 7075 (2003).
14. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002).
15. F. Wang and D. P. Landau, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 86.2050 86, 2050 (2001); F. Wang and D. P. Landau, Phys. Rev. E 64, 056101 (2001).
16. F. Wang and D. P. Landau, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 86.2050 86, 2050 (2001); F. Wang and D. P. Landau, Phys. Rev. E 64, 056101 (2001).
17. M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 416, 409 (2002).
18. A. Mitsutake, Y. Sugino, and Y. Okamoto, Biopolymers 60, 96 (2001).
19. I. Andricioaei and J. E. Straub, Phys. Rev. E 53, R3055 (1996).
20. I. Andricioaei and J. E. Straub, J. Chem. Phys. 107, 9117 (1997).
21. U. H. E. Hansmann, F. Eisenmenger, and Y. Okamoto, Chem. Phys. Lett. 297, 374 (1998).
22. I. Fukuda and H. Nakamura, J. Phys. Chem. B 108, 4162 (2004).
23. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977).
24. H. Okumura and Y. Okamoto, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2003.10.152 383, 391 (2004); H. Okumura and Y. Okamoto, J. Phys. Soc. Jpn. 73, 3304 (2004).
25. H. Okumura and Y. Okamoto, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2003.10.152 383, 391 (2004); H. Okumura and Y. Okamoto, J. Phys. Soc. Jpn. 73, 3304 (2004).
26. S. G. Itoh and Y. Okamoto, Chem. Phys. Lett. 400, 308 (2004).
27. Y. Yoshimoto, J. Chem. Phys. 125, 184103 (2006).
28. U. H. E. Hansmann, Y. Okamoto, and F. Eisenmenger, Chem. Phys. Lett. 259, 321 (1996).
29. N. Nakajima, H. Nakamura, and A. Kidera, J. Phys. Chem. B 101, 817 (1997).
30. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989).
31. T. Morishita, J. Chem. Phys. 113, 2976 (2000).
32. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
33. K. Huang, Statistical Mechanics, 2nd ed. (Wiley, New York, 1987).
34. M. P. Almeida, Physica A 300, 424 (2001).
35. M. Schmidt, R. Kusche, T. Hippler, J. Donges, W. Kronmüller, B. von Issendorff, and H. Haberland, Phys. Rev. Lett. 86, 1191 (2001).
36. A. R. Plastino and A. Plastino, Phys. Lett. A 193, 140 (1994).
37. A. B. Adib, A. A. Moreira, J. S. Andrade, Jr., and M. P. Almeida, Physica A 322, 276 (2003).
38. U. H. E. Hansmann and Y. Okamoto, Phys. Rev. E 56, 2228 (1997).
39. K. K. Bhattacharya and J. P. Sethna, Phys. Rev. E 57, 2553 (1998).
40. S. Noś, Prog. Theor. Phys. Suppl. 103, 1 (1991).
41. W. G. Hoover, A. J. C. Ladd, and B. Moran, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.48.1818 48, 1818 (1982); D. J. Evans, J. Chem. Phys. 78, 3297 (1983).
42. W. G. Hoover, A. J. C. Ladd, and B. Moran, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.48.1818 48, 1818 (1982); D. J. Evans, J. Chem. Phys. 78, 3297 (1983).
43. J. S. Andrade, Jr., M. P. Almeida, A. A. Moreira, and G. A. Farias, Phys. Rev. E 65, 036121 (2002).
44. T. Neuhaus and J. S. Hager, Phys. Rev. E 74, 036702 (2006).