Force fields: Difference between revisions
Carl McBride (talk | contribs) m (Added a little more to the introduction) |
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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, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model |united-atom approximation]]. | '''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model |united-atom approximation]]. | ||
Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. | Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such [[polymers]] and [[proteins]]. | ||
==List of force fields== | ==List of force fields== | ||
{{columns-list|3| | {{columns-list|3| | ||
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==See also== | ==See also== | ||
*[[Idealised models]] | *[[Idealised models]] | ||
*[[Realistic models]] | *[[Realistic models]] | ||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
Revision as of 12:30, 8 March 2010
Force fields consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for flexible molecules, over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude hydrogen atoms using the united-atom approximation. Sometimes, for very large systems consisting of many large molecules, coarse graining is used. Force fields are often used to study macromolecules such polymers and proteins.