Computer simulation techniques: Difference between revisions
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<blockquote>''"In those pieces of apparatus [computing machines] I see not only devices to make the forces of nature serviceable in new ways, no, I view them with much greater respect; I dare say that I see in them the true devices for unveiling the essence of things"'' | |||
:::[[Ludwig Eduard Boltzmann]] <ref>"The Second Law of the Mechanical Theory of Heat" (1886) (Note: this quote and reference is taken from p. 110 of Engelbert Broda (English translation with Larry Gay) "Ludwig Boltzmann - Man, Physicist, Philosopher" Ox Bow Press (1983) ISBN 0918024242 | |||
, but I have as yet been unable to corroborate this reference).</ref></blockquote> | |||
'''Computer simulations''' are used to obtain quantitative results, under various thermodynamic conditions, for [[realistic models]] which are parametrised to study a specific atomic or molecular system with a certain degree of realism, or [[force fields]], which consist of transferable parameters for molecular sub-units, usually at the atomistic level. Force fields are designed to be applicable to a variety of molecular systems, in particular for flexible molecules. Computer simulations are also used to perform "computer experiments" on [[idealised models]] in order to test theories with a view to arriving at a better understanding of the underlying physics of a system. | |||
The two predominant computer simulation techniques used in the study of soft condensed matter are: | |||
*[[Molecular dynamics]] | *[[Molecular dynamics]] | ||
and | |||
*[[Monte Carlo]] | *[[Monte Carlo]] | ||
==Material | For a list of some of the computer programs available see: | ||
*[[Materials modelling and computer simulation codes]] | |||
==Material common to both techniques== | |||
{{columns-list|3| | |||
*[[Coarse graining]] | *[[Coarse graining]] | ||
*[[Computation of phase equilibria]] | *[[Computation of phase equilibria]] | ||
*[[Configuration analysis]] | *[[Configuration analysis]] | ||
*[[Constrained cell method]] | |||
*[[Dissipative particle dynamics]] | *[[Dissipative particle dynamics]] | ||
*[[Electrostatics]] | *[[Electrostatics]] | ||
*[[Ergodic hypothesis]] | *[[Ergodic hypothesis]] | ||
*[[Expanded ensemble method]] | *[[Expanded ensemble method]] | ||
*[[Finite size | *[[Finite size scaling]] | ||
*[[Force fields]] | *[[Force fields]] | ||
*[[Gibbs-Duhem integration]] | *[[Gibbs-Duhem integration]] | ||
*[[ | *[[Hybrid Monte Carlo]] | ||
*[[Iterative Boltzmann inversion]] | |||
*[[Models]] | *[[Models]] | ||
*[[Multicanonical ensemble]] | |||
*[[Neighbour lists]] | |||
*[[Path integral formulation#Computer simulation techniques | Path integrals]] | |||
*[[Periodic boundary conditions]] | |||
*[[Self-referential method]] | *[[Self-referential method]] | ||
*[[Smooth Particle methods]] | *[[Smooth Particle methods]] | ||
*[[Statistical-temperature simulation algorithm]] | |||
*[[Synthetic method]] | |||
*[[Tempering methods]] | *[[Tempering methods]] | ||
*[[Test area method]] | *[[Test area method]] | ||
*[[Test volume method]] | *[[Test volume method]] | ||
*[[ | *[[Thermostats]] | ||
*[[Wandering interface method]] | |||
*[[Widom test-particle method]] | *[[Widom test-particle method]] | ||
}} | |||
==Interesting reading== | ==Interesting reading== | ||
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*[http://physicsworldarchive.iop.org/full/pwa-pdf/9/4/phwv9i4a24.pdf Daan Frenkel and Jean-Pierre Hansen "Understanding liquids: a computer game?", Physics World '''9''' pp. 35–42 (April 1996)] | *[http://physicsworldarchive.iop.org/full/pwa-pdf/9/4/phwv9i4a24.pdf Daan Frenkel and Jean-Pierre Hansen "Understanding liquids: a computer game?", Physics World '''9''' pp. 35–42 (April 1996)] | ||
*[http://arxiv.org/abs/0812.2086 Wm. G. Hoover "50 Years of Computer Simulation -- A Personal View", arXiv:0812.2086v2 (2008)] | *[http://arxiv.org/abs/0812.2086 Wm. G. Hoover "50 Years of Computer Simulation -- A Personal View", arXiv:0812.2086v2 (2008)] | ||
*[http://dx.doi.org/10.1063/1.476021 Wilfred F. van Gunsteren, and Alan E. Mark "Validation of molecular dynamics simulation", Journal of Chemical Physics '''108''' pp. 6109-6116 (1998)] | |||
*Richard P. Feynman "Simulating Physics With Computers", International Journal of Theoretical Physics '''21''' pp. 467-488 (1982) | |||
*[http://dx.doi.org/10.1080/00268976.2013.817623 Michael P. Allen and David Quigley "Some comments on Monte Carlo and molecular dynamics methods", Molecular Physics '''111''' pp. 3442-3447 (2013)] | |||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
Latest revision as of 14:12, 3 March 2016
"In those pieces of apparatus [computing machines] I see not only devices to make the forces of nature serviceable in new ways, no, I view them with much greater respect; I dare say that I see in them the true devices for unveiling the essence of things"
Computer simulations are used to obtain quantitative results, under various thermodynamic conditions, for realistic models which are parametrised to study a specific atomic or molecular system with a certain degree of realism, or force fields, which consist of transferable parameters for molecular sub-units, usually at the atomistic level. Force fields are designed to be applicable to a variety of molecular systems, in particular for flexible molecules. Computer simulations are also used to perform "computer experiments" on idealised models in order to test theories with a view to arriving at a better understanding of the underlying physics of a system.
The two predominant computer simulation techniques used in the study of soft condensed matter are:
and
For a list of some of the computer programs available see:
Material common to both techniques[edit]
- Coarse graining
- Computation of phase equilibria
- Configuration analysis
- Constrained cell method
- Dissipative particle dynamics
- Electrostatics
- Ergodic hypothesis
- Expanded ensemble method
- Finite size scaling
- Force fields
- Gibbs-Duhem integration
- Hybrid Monte Carlo
- Iterative Boltzmann inversion
- Models
- Multicanonical ensemble
- Neighbour lists
- Path integrals
- Periodic boundary conditions
- Self-referential method
- Smooth Particle methods
- Statistical-temperature simulation algorithm
- Synthetic method
- Tempering methods
- Test area method
- Test volume method
- Thermostats
- Wandering interface method
- Widom test-particle method
Interesting reading[edit]
- W. W. Wood "Early history of computer simulations in statistical mechanics" in "Molecular-dynamics simulation of statistical-mechanical systems" (Eds. Giovanni Ciccotti and William G. Hoover) pp. 3-14 Società Italiana di Fisica (1986)
- Daan Frenkel and Jean-Pierre Hansen "Understanding liquids: a computer game?", Physics World 9 pp. 35–42 (April 1996)
- Wm. G. Hoover "50 Years of Computer Simulation -- A Personal View", arXiv:0812.2086v2 (2008)
- Wilfred F. van Gunsteren, and Alan E. Mark "Validation of molecular dynamics simulation", Journal of Chemical Physics 108 pp. 6109-6116 (1998)
- Richard P. Feynman "Simulating Physics With Computers", International Journal of Theoretical Physics 21 pp. 467-488 (1982)
- Michael P. Allen and David Quigley "Some comments on Monte Carlo and molecular dynamics methods", Molecular Physics 111 pp. 3442-3447 (2013)
- ↑ "The Second Law of the Mechanical Theory of Heat" (1886) (Note: this quote and reference is taken from p. 110 of Engelbert Broda (English translation with Larry Gay) "Ludwig Boltzmann - Man, Physicist, Philosopher" Ox Bow Press (1983) ISBN 0918024242 , but I have as yet been unable to corroborate this reference).