Event-driven molecular dynamics: Difference between revisions
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==External links== | ==External links== | ||
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.10 HARD SPHERE MOLECULAR DYNAMICS PROGRAM] example code (in FORTRAN) from [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] | *[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.10 HARD SPHERE MOLECULAR DYNAMICS PROGRAM] example code (in FORTRAN) from [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] | ||
*[https://github.com/FSmallenburg/EDMD Github repository] with Event-driven molecular hard sphere code (in C) from [https://doi.org/10.1140/epje/s10189-022-00180-8 Frank Smallenburg, "Efficient event-driven simulations of hard spheres", European Physical Journal E '''45''', 22 (2022)] | |||
[[category:molecular dynamics]] | [[category:molecular dynamics]] | ||
Latest revision as of 14:21, 26 April 2024
Event-driven molecular dynamics is often used to simulate hard or piecewise continuous models (rather than the more familiar time-driven molecular dynamics used for soft models). An example of an event is a collision. One of the first examples of the use of such an algorithm was in the study of hard disks in 1959 [1]. The application of event-driven molecular dynamics to non-circular/spherical particles is substantially more challenging [2]
See also[edit]
- DYNAMO an open-source event-driven simulation code written by Dr. Marcus Bannerman
References[edit]
- ↑ B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. I. General Method", Journal of Chemical Physics 31 pp. 459-466 (1959)
- ↑ Aleksandar Donev, Salvatore Torquato and Frank H. Stillinger "Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles. I. Algorithmic details", Journal of Computational Physics 202 pp. 737-764 (2005)
Related reading
- Aleksandar Donev, Salvatore Torquato and Frank H. Stillinger "Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles.: II. Applications to ellipses and ellipsoids", Journal of Computational Physics 202 pp. 765-793 (2005)
- Marcus N. Bannerman and Leo Lue "Exact on-event expressions for discrete potential systems", Journal of Chemical Physics 133 124506 (2010)
- Thorsten Pöschel and Thomas Schwager "Computational Granular Dynamics: Models and Algorithms", Springer Berlin Heidelberg (2005) Chapter 3 pp. 135-189
External links[edit]
- HARD SPHERE MOLECULAR DYNAMICS PROGRAM example code (in FORTRAN) from M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)
- Github repository with Event-driven molecular hard sphere code (in C) from Frank Smallenburg, "Efficient event-driven simulations of hard spheres", European Physical Journal E 45, 22 (2022)