A Hamiltonian-based algorithm for rigorous molecular dynamics simulation in the Nve, Nvt, Npt, and Nph ensembles

AIChE Annual Meeting, Conference Proceedings

Volumn , Issue , 2005, Pages 10430-10432

  Keffer, David J ^a   Baig, Chunggi ^a   Edwards, Brian ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33645637603     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (12)

1. Nosé, S., A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys., 1984. 52(2): p. 255-268.
2. Hoover, W.G., Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A, 1985. 31(3): p. 1695-1697.
3. Nose, S., A Unified Formulation of the Constant Temperature Molecular-Dynamics Methods. J. Chem. Phys., 1984. 81: p. 511-519.
4. Melchionna, S., G. Ciccotti, and B.L. Holian, Hoover NPT dynamics for systems varying in size and shape. Mol. Phys., 1993. 78(3): p. 533-544.
5. Martyna, G.J., D.J. Tobias, and M.L. Klein, Constant pressure molecular dynamics algorithms. J. Chem. Phys., 1994.101(5): p. 4177-4189.
6. Andersen, H.C., Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys., 1980. 72(4): p. 2384-2393.
7. Kalibaeva, G., M. Ferrario, and G. Ciccotti, Constant pressure-constant temperature molecular dynamics: a correct NPT ensemble using the molecular virial. Mol. Phys., 2003. 101(6): p. 765-778.
8. Melchionna, S., Constrained systems and statistical distribution. Phys. Rev. E, 2000. 61(6): p. 6165-6170.
9. Melchionna, S., Erratum: Constrained systems and statistical distribution. Phys. Rev. E, 2000. 62(4): p. 5864.
10. Parrinello, M. and A. Rahman, Crystal Structure and Pair Potentials: A Molecular Dynamics Study. Phys. Rev. Lett., 1980. 45(14): p. 1196-1199.
11. Tuckerman, M.E., C. J. Mundy, and G. J. Martyna, On the classical statistical mechanics of non-Hamiltonian systems. Europhys. Lett., 1999. 45(2): p. 149-155.
12. Tuckerman, M.E., Y. Liu, G. Ciccotti, and G.J. Martyna, Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems. J. Chem. Phys., 2001. 115(4): p. 1678-1702.