Explicit reversible integrators for extended systems dynamics
作者： Glenn J. Martyna , Mark E. Tuckerman , Douglas J. Tobias , Michael L. Klein
DOI: 10.1080/00268979600100761
关键词:
摘要: Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived extended systems generating the canonical and isothermal-isobaric ensembles. The new methods compared with standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of proposed algorithms multiple time step integration is outlined.
harvard.edu
metapress.com参考文章(27)
Glenn J. Martyna, Douglas J. Tobias, Michael L. Klein, Constant pressure molecular dynamics algorithms Journal of Chemical Physics. ,vol. 101, pp. 4177- 4189 ,(1994) , 10.1063/1.467468
Douglas J. Tobias, Glenn J. Martyna, Michael L. Klein, Molecular dynamics simulations of a protein in the canonical ensemble The Journal of Physical Chemistry. ,vol. 97, pp. 12959- 12966 ,(1993) , 10.1021/J100151A052
Hans C Andersen, Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations Journal of Computational Physics. ,vol. 52, pp. 24- 34 ,(1983) , 10.1016/0021-9991(83)90014-1
Shuichi Nosé, M.L. Klein, Constant pressure molecular dynamics for molecular systems Molecular Physics. ,vol. 50, pp. 1055- 1076 ,(1983) , 10.1080/00268978300102851
J. IIja Siepmann, Sami Karaborni, Berend Smit, Simulating the critical behaviour of complex fluids Nature. ,vol. 365, pp. 330- 332 ,(1993) , 10.1038/365330A0
Simone Melchionna, Giovanni Ciccotti, Brad Lee Holian, Hoover NPT dynamics for systems varying in shape and size Molecular Physics. ,vol. 78, pp. 533- 544 ,(1993) , 10.1080/00268979300100371
William G. Hoover, Canonical dynamics: Equilibrium phase-space distributions Physical Review A. ,vol. 31, pp. 1695- 1697 ,(1985) , 10.1103/PHYSREVA.31.1695
H. F. Trotter, On the product of semi-groups of operators Proceedings of the American Mathematical Society. ,vol. 10, pp. 545- 551 ,(1959) , 10.1090/S0002-9939-1959-0108732-6
Masuo Suzuki, General theory of fractal path integrals with applications to many‐body theories and statistical physics Journal of Mathematical Physics. ,vol. 32, pp. 400- 407 ,(1991) , 10.1063/1.529425
Shuichi Nosé, A unified formulation of the constant temperature molecular dynamics methods Journal of Chemical Physics. ,vol. 81, pp. 511- 519 ,(1984) , 10.1063/1.447334