Computer simulation techniques: Difference between revisions
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The two predominant | '''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 | and | ||
Revision as of 11:02, 11 November 2011
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
- 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
- Tempering methods
- Test area method
- Test volume method
- Thermostats
- Wandering interface method
- Widom test-particle method
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)
- 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)