Event-driven molecular dynamics: Difference between revisions
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'''Event-driven molecular dynamics''' is often used to simulate [[Idealised models#'Hard' models | hard]] or [[Idealised models#Piecewise continuous models | piecewise continuous models]] (rather than the more familiar ''time-driven'' [[molecular dynamics]] used for [[Idealised models#'Soft' models | 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 disk model | hard disks]] in 1959 <ref>[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)]</ref>. | |||
''' | The application of event-driven molecular dynamics to non-circular/spherical particles is substantially more challenging <ref>[http://dx.doi.org/10.1016/j.jcp.2004.08.014 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)]</ref> | ||
==See also== | ==See also== | ||
*[[DYNAMO]] | *[[DYNAMO]] an open-source event-driven simulation code written by [http://www.marcusbannerman.co.uk/index.php/home.html Dr. Marcus Bannerman] | ||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1016/j.jcp.2004.08.025 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)] | *[http://dx.doi.org/10.1016/j.jcp.2004.08.025 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)] | ||
*[http://dx.doi.org/10.1063/1.3486567 Marcus N. Bannerman and Leo Lue "Exact on-event expressions for discrete potential systems", Journal of Chemical Physics '''133''' 124506 (2010)] | *[http://dx.doi.org/10.1063/1.3486567 Marcus N. Bannerman and Leo Lue "Exact on-event expressions for discrete potential systems", Journal of Chemical Physics '''133''' 124506 (2010)] | ||
*[http://dx.doi.org/10.1007/3-540-27720-X Thorsten Pöschel and Thomas Schwager "Computational Granular Dynamics: Models and Algorithms", Springer Berlin Heidelberg (2005)] Chapter 3 pp. 135-189 | *[http://dx.doi.org/10.1007/3-540-27720-X Thorsten Pöschel and Thomas Schwager "Computational Granular Dynamics: Models and Algorithms", Springer Berlin Heidelberg (2005)] Chapter 3 pp. 135-189 | ||
==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)] | |||
*[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 13:21, 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)