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Computer simulation techniques

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"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 [1]

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]

Interesting reading[edit]

  • "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).