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] | ||
====The 'Alder ''Studies in Molecular Dynamics'' ' series==== | |||
(not complete) | |||
*[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/10.1063/1.1730376 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/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/ | *[http://dx.doi.org/10.1063/1.1725587 B. J. Alder "Studies in Molecular Dynamics. III. A Mixture of Hard Spheres", Journal of Chemical Physics '''40''' pp. 2724-2730 (1964)] | ||
*[http://dx.doi.org/10.1063/1.1670653 B. J. Alder, W. G. Hoover, and D. A. Young "Studies in Molecular Dynamics. V. High-Density Equation of State and Entropy for Hard Disks and Spheres", Journal of Chemical Physics '''49''' pp. 3688-3696 (1968)] | |||
*[http://dx.doi.org/10.1063/1.1671328 B. J. Alder and C. E. Hecht "Studies in Molecular Dynamics. VII. Hard-Sphere Distribution Functions and an Augmented van der Waals Theory", Journal of Chemical Physics '''50''' pp. 2032-2037 (1969)] | |||
*[http://dx.doi.org/10.1063/1.1673845 B. J. Alder, D. M. Gass, and T. E. Wainwright "Studies in Molecular Dynamics. VIII. The Transport Coefficients for a Hard-Sphere Fluid", Journal of Chemical Physics '''53''' pp. 3813-3826 (1970)] | |||
*[http://dx.doi.org/10.1063/1.440393 David A. Young and Berni J. Alder "Studies in molecular dynamics. XVIII. The square-well phase diagram", Journal of Chemical Physics '''73''' pp. 2430-2434 (1980)] | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
Revision as of 13:40, 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
The 'Alder Studies in Molecular Dynamics ' series
(not complete)
- 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)
- B. J. Alder "Studies in Molecular Dynamics. III. A Mixture of Hard Spheres", Journal of Chemical Physics 40 pp. 2724-2730 (1964)
- B. J. Alder, W. G. Hoover, and D. A. Young "Studies in Molecular Dynamics. V. High-Density Equation of State and Entropy for Hard Disks and Spheres", Journal of Chemical Physics 49 pp. 3688-3696 (1968)
- B. J. Alder and C. E. Hecht "Studies in Molecular Dynamics. VII. Hard-Sphere Distribution Functions and an Augmented van der Waals Theory", Journal of Chemical Physics 50 pp. 2032-2037 (1969)
- B. J. Alder, D. M. Gass, and T. E. Wainwright "Studies in Molecular Dynamics. VIII. The Transport Coefficients for a Hard-Sphere Fluid", Journal of Chemical Physics 53 pp. 3813-3826 (1970)
- David A. Young and Berni J. Alder "Studies in molecular dynamics. XVIII. The square-well phase diagram", Journal of Chemical Physics 73 pp. 2430-2434 (1980)