Computer simulation techniques: Difference between revisions

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(Added a quote by Ludwig Eduard Boltzmann)
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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 ''
<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]] "The Second Law of the Mechanical Theory of Heat" (1886)</blockquote>
:::[[Ludwig Eduard Boltzmann]] "The Second Law of the Mechanical Theory of Heat" (1886)</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.
'''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.

Revision as of 17:34, 2 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"

Ludwig Eduard Boltzmann "The Second Law of the Mechanical Theory of Heat" (1886)

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

Interesting reading