Time-reversible molecular dynamics algorithms with bond constraints

Journal of Chemical Physics

Volumn 131, Issue 6, 2009, Pages

  Toxvaerd, Søren ^a   Heilmann, Ole J ^a   Ingebrigtsen, Trond ^a   Schrøder, Thomas B ^a   Dyre, Jeppe C ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BRANCH POINTS; COMPLEX MOLECULES; DOUBLE PRECISION; DUMBBELL MODEL; LEAST CONSTRAINT; MEAN-SQUARE; MOLECULAR DYNAMICS ALGORITHMS; PARTICLE DISPLACEMENT; PARTICLE DISTRIBUTIONS; PRECISION ARITHMETIC; QUADRATIC EQUATIONS; STATISTICAL ERRORS;

LAGRANGE MULTIPLIERS; MOLECULAR DYNAMICS; TOLUENE;

ALGORITHMS;

EID: 69149087178     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3194785     Document Type: Article

References (20)

1. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 0021-9991 23, 327 (1977). 10.1016/0021-9991(77)90098-5
2. R. Edberg, D. J. Evans, and G. P. Morriss, J. Chem. Phys. 0021-9606 84, 6933 (1986). 10.1063/1.450613
3. A. Baranyai and D. J. Evans, Mol. Phys. 0026-8976 70, 53 (1990). 10.1080/00268979000100841
4. S. W. de Leeuw, J. W. Perram, and H. G. Petersen, J. Stat. Phys. 0022-4715 61, 1203 (1990). 10.1007/BF01014372
5. B. Hess, H. Bekker, H. J. C. Berendsen, and J. G. E. M. Fraaije, J. Comput. Chem. 0192-8651 18, 1463 (1997). 10.1002/(SICI)1096-987X(199709)18: 12<1463::AID-JCC4>3.0.CO;2-H
6. S. Toxvaerd, J. Chem. Phys. 0021-9606 107, 5197 (1997). 10.1063/1.474882
7. S. Jang and G. A. Voth, J. Chem. Phys. 0021-9606 107, 9514 (1997). 10.1063/1.475247
8. X. W. Wu and S. -S. Sung, J. Comput. Chem. 0192-8651 19, 1555 (1998). 10.1002/(SICI)1096-987X(19981115)19:14<1555::AID-JCC1>3.0.CO;2-I
9. G. Kalibaeva, M. Ferrario, and G. Ciccotti, Mol. Phys. 0026-8976 101, 765 (2003). 10.1080/0026897021000044025
10. L. Landau and E. Lifshitz, Mechanics (Pergamon, New York, 1961).
11. L. Verlet, Phys. Rev. 0096-8250 159, 98 (1967). 10.1103/PhysRev.159.98
12. S. Toxvaerd, Mol. Phys. 0026-8976 72, 159 (1991). 10.1080/ 00268979100100101
13. S. Toxvaerd, Phys. Rev. E 1063-651X 50, 2271 (1994). 10.1103/PhysRevE.50. 2271
14. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 3rd ed. (Cambridge University Press, Cambridge, England, 2007).
15. U. R. Pedersen, T. Christensen, T. B. Schrøder, and J. C. Dyre, Phys. Rev. E 1063-651X 77, 011201 (2008). 10.1103/PhysRevE.77.011201
16. 1.166 g cm3) which can be characterized as a low-temperature high-pressure state. The time step used, in general, for integrating is h=0.0025≈4.55× 10-15 s. For details see Ref..
17. B. Hess, J. Chem. Theory Comput. 1549-9618 4, 116 (2008). 10.1021/ct700200b
18. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 0026-8976 87, 1117 (1996). 10.1080/00268979650027054
19. M. E. Tuckerman, E. Mundy, and G. J. Martyna, Europhys. Lett. 0295-5075 45, 149 (1999). 10.1209/epl/i1999-00139-0
20. G. Ciccotti, G. J. Martyna, S. Melchionna, and M. E. Tuckerman, J. Phys. Chem. B 1089-5647 105, 6710 (2001). 10.1021/jp010601s (Pubitemid 35339042)