Models: Difference between revisions
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'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, over a range of thermodynamic conditions. | '''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, over a range of thermodynamic conditions. | ||
*[[Force fields | List of force-fields]] | *[[Force fields | List of force-fields]] | ||
==Interesting reading== | ==Interesting reading== | ||
*[http://dx.doi.org/10.1126/science.157.3787.375 B. Widom "Intermolecular Forces and the Nature of the Liquid State: Liquids reflect in their bulk properties the attractions and repulsions of their constituent molecules", Science '''157''' pp. 375-382 (1967)] | *[http://dx.doi.org/10.1126/science.157.3787.375 B. Widom "Intermolecular Forces and the Nature of the Liquid State: Liquids reflect in their bulk properties the attractions and repulsions of their constituent molecules", Science '''157''' pp. 375-382 (1967)] | ||
[[category:Computer simulation techniques]] | [[category:Computer simulation techniques]] |
Latest revision as of 10:50, 27 June 2011
Idealised models usually consist of a simple intermolecular pair potential, whose purpose is often to study underlying physical phenomena, such as generalised phase diagrams and the study of phase transitions. It is entirely possible that a number of the models bear little or no resemblance to real molecular fluids.
Realistic models are usually variants of idealised models, parametrised to study a specific atomic or molecular system with a certain degree of realism. These models are usually designed to reproduce a subset of experimental physical properties, thus a certain model may be more suitable to a particular study, whist being wholly inadequate in the study of a distinct question.
Force fields consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, over a range of thermodynamic conditions.