Classical molecular dynamics: Difference between revisions
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==General reading== | ==General reading== | ||
*[http://dx.doi.org/10.2277/0521825687 D. C. Rapaport "The Art of Molecular Dynamics Simulation", Cambridge University Press] | *[http://dx.doi.org/10.2277/0521825687 D. C. Rapaport "The Art of Molecular Dynamics Simulation", Cambridge University Press] | ||
*[http://dx.doi.org/10.1063/1.1730376 B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. I. General Method", Journal of Chemical Physics '''31''' pp. 459-466 (1959)] | |||
*[http://dx.doi.org/10.1063/1.1731425 B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres", Journal of Chemical Physics '''33''' pp. 1439-1451 (1960)] | |||
*[http://dx.doi.org/ | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
Revision as of 14:30, 19 October 2007
- Initial configuration
- Verlet leap-frog algorithm
- Velocity Verlet algorithm
- Time step
- Thermostats
- Barostats
- LINCS
- RATTLE
- SETTLE
- SHAKE
- WIGGLE
- Rigid bodies
- Event-driven molecular dynamics
General reading
- D. C. Rapaport "The Art of Molecular Dynamics Simulation", Cambridge University Press
- B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. I. General Method", Journal of Chemical Physics 31 pp. 459-466 (1959)
- B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres", Journal of Chemical Physics 33 pp. 1439-1451 (1960)
- [http://dx.doi.org/