Computer simulation techniques

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

and

• Monte Carlo

For a list of some of the computer programs available see:

• Materials modelling and computer simulation codes

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
• Synthetic method
• 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)
• Michael P. Allen and David Quigley "Some comments on Monte Carlo and molecular dynamics methods", Molecular Physics 111 pp. 3442-3447 (2013)