Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath

Journal of Chemical Physics

Volumn 113, Issue 8, 2000, Pages 2976-2982

  Morishita, Tetsuya ^a,b  

^a KEIO UNIVERSITY   (Japan)

^b INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; EQUATIONS OF MOTION; FUNCTIONS; ISOTHERMS; KINETIC ENERGY; MONTE CARLO METHODS; PHASE SPACE METHODS; POTENTIAL ENERGY; SPECIFIC HEAT; THERMAL EFFECTS; THERMOSTATS;

EQUILIBRIUM DISTRIBUTION FUNCTION; LIOUVILLE EQUATION; MOLECULAR DYNAMICS SIMULATION; WEAK COUPLING HEAT BATH; WEAK COUPLING THERMOSTAT;

MOLECULAR DYNAMICS;

EID: 0034702646     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1287333     Document Type: Article

References (21)

1. L. V. Woodcock, Chem. Phys. Lett. 10, 257 (1971).
2. T. Schneider and E. Stoll, Phys. Rev. B 17, 1302 (1978).
3. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
4. W. G. Hoover, A. J. C. Ladd, and B. Moran, Phys. Rev. Lett. 48, 1818 (1982).
5. D. J. Evans, J. Chem. Phys. 78, 3297 (1983).
6. S. Nosé. Prog. Theor. Phys. Suppl. 103, 1 (1991).
7. J. M. Haile and S. Guputa, J. Chem. Phys. 79, 3067 (1983).
8. S. Nosé, Mol. Phys. 52, 255 (1984).
9. S. Nose,́ J. Chem. Phys. 81, 511 (1984).
10. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
11. A. Bulgac and D. Kusnezov, Phys. Rev. A 42, 5045 (1990).
12. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
13. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
14. E. Paci and M. Marchi, J. Phys. Chem. 100, 4314 (1996).
15. A. Cheng and K. M. Merz, Jr., J. Phys. Chem. 100, 1927 (1996).
16. J. L. Lebowitz, J. K. Percus, and L. Verlet, Phys. Rev. 153, 250 (1967).
17. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
18. P. S. Y. Cheung, Mol. Phys. 33, 519 (1977).
19. T. Morishita (in preparation).
20. D. J. Evans and G. P. Morriss, Phys. Lett. A 98, 433 (1983).
21. In Ref. 9, an equivalent expression to Eq. (3.10) is described (see Secs. II C and III C).