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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"''
| | *[[Boundary conditions]] |
| :::[[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
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| , but I have as yet been unable to corroborate this reference).</ref></blockquote>
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| '''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.
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| The two predominant computer simulation techniques used in the study of soft condensed matter are:
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| *[[Molecular dynamics]]
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| and
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| *[[Monte Carlo]]
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| For a list of some of the computer programs available see:
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| *[[Materials modelling and computer simulation codes]]
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| ==Material common to both techniques==
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| {{columns-list|3|
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| *[[Coarse graining]] | | *[[Coarse graining]] |
| *[[Computation of phase equilibria]] | | *[[Computation of phase equilibria]] |
| *[[Configuration analysis]] | | *[[Configuration analysis]] |
| *[[Constrained cell method]]
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| *[[Dissipative particle dynamics]] | | *[[Dissipative particle dynamics]] |
| *[[Electrostatics]] | | *[[Electrostatics]] |
| *[[Ergodic hypothesis]] | | *[[Ergodic hypothesis]] |
| *[[Expanded ensemble method]]
| | *[[Finite size effects]] |
| *[[Finite size scaling]] | |
| *[[Force fields]] | | *[[Force fields]] |
| *[[Gibbs-Duhem integration]] | | *[[Gibbs-Duhem integration]] |
| *[[Hybrid Monte Carlo]] | | *[[Materials modelling and computer simulation codes]] |
| *[[Iterative Boltzmann inversion]]
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| *[[Models]] | | *[[Models]] |
| *[[Multicanonical ensemble]] | | *[[Molecular dynamics]] |
| *[[Neighbour lists]] | | *[[Monte Carlo]] |
| *[[Path integral formulation#Computer simulation techniques | Path integrals]]
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| *[[Periodic boundary conditions]]
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| *[[Self-referential method]] | | *[[Self-referential method]] |
| *[[Smooth Particle methods]]
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| *[[Statistical-temperature simulation algorithm]]
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| *[[Synthetic method]]
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| *[[Tempering methods]] | | *[[Tempering methods]] |
| *[[Test area method]] | | *[[Test area method]] |
| *[[Test volume method]] | | *[[Test volume method]] |
| *[[Thermostats]] | | *[[Verlet neighbour list]] |
| *[[Wandering interface method]]
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| *[[Widom test-particle method]] | | *[[Widom test-particle method]] |
| }}
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| ==Interesting reading== | | ==Interesting reading== |
| * 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) | | * 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) |
| *[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)]
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| *[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)]
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| *Richard P. Feynman "Simulating Physics With Computers", International Journal of Theoretical Physics '''21''' pp. 467-488 (1982)
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| *[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)]
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| [[category: Computer simulation techniques]] | | [[category: Computer simulation techniques]] |