Force fields: Difference between revisions

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'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. 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, usually at the atomistic level. 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. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].
Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].
==List of force fields==
==List of force fields==
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*[[CLAYFF]]
*[[CLAYFF]]
*[[CLDP force field | CLDP (Canongia Lopes-Deschamps-Pádua)]]
*[[CLDP force field | CLDP (Canongia Lopes-Deschamps-Pádua)]]
*[[COMPASSwefwefwefwef]]
*[[COMPASS]]
*[[CVFF]]
*[[CVFF]]
*[[DREIDING]]
*[[DREIDING]]
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*[[Realistic models]]
*[[Realistic models]]
[[category: Computer simulation techniques]]
[[category: Computer simulation techniques]]
*[[physics]]

Latest revision as of 17:31, 13 December 2024

Force fields consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. 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 as polymers and proteins.

List of force fields[edit]

See also[edit]

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