Canonical sampling through velocity rescaling

Journal of Chemical Physics

Volumn 126, Issue 1, 2007, Pages

  Bussi, Giovanni ^a   Donadio, Davide ^a   Parrinello, Michele ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; MATHEMATICAL MODELS; NUMERICAL METHODS; RANDOM PROCESSES; RATE CONSTANTS; THERMOSTATS; VELOCITY;

CANONICAL SAMPLING; LIQUID PHASES; WATER MODELS;

MOLECULAR DYNAMICS;

EID: 33846086933     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2408420     Document Type: Article

References (24)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
2. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic, New York, 2002).
3. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
4. T. Schneider and E. Stoll, Phys. Rev. B 17, 1302 (1978).
5. D. M. Heyes, Chem. Phys. 82, 285 (1983).
6. S. Noś, J. Chem. Phys. 81, 511 (1984).
7. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
8. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
9. D. J. Evans and G. P. Morriss, Comput. Phys. Rep. 1, 297 (1984).
10. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
11. Y. Sugita and Y. Okamoto, Chem. Phys. Lett. 314, 141 (1999).
12. V. I. Manousiouthakis and M. W. Deem, J. Chem. Phys. 110, 2753 (1999).
13. W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).
14. C. W. Gardiner, Handbook of Stochastic Methods, 3rd ed. (Springer, New York, 2003).
15. T. Soddemann, B. Dünweg, and K. Kremer, Phys. Rev. E 68, 046702 (2003).
16. W. H. Wong and F. Liang, Proc. Natl. Acad. Sci. U.S.A. 94, 14220 (1997).
17. S. Duane, A. D. Kennedy, B. J. Pendleton, and D. Roweth, Phys. Lett. B 195, 216 (1987).
18. W. Smith, M. Leslie, and T. R. Forester, DL POLY code, Version 2.16, CCLRC Daresbury Laboratory, Daresbury, England.
19. W. Smith and T. R. Forester, J. Mol. Graphics 14, 136 (1996).
20. W. L. Jorgensen, J. Chandrasekhar, J. F. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
21. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
22. D. van der Spoel, P. J. van Maaren, and H. J. C. Berendsen, J. Chem. Phys. 108, 10220 (1998).
23. H. Risken, The Fokker-Planck Equation, 2nd ed. (Springer, New York, 1989).
24. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, 1992).