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'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units | '''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. 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== | ||
{{columns-list|3| | {{columns-list|3| | ||
*[[Force fields: Alkanes in nanoporous materials | Alkanes in nanoporous materials]] | *[[Force fields: Alkanes in nanoporous materials | Alkanes in nanoporous materials]] | ||
*[[AMBER forcefield |AMBER]] | *[[AMBER forcefield |AMBER]] | ||
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*[[CHARMM]] | *[[CHARMM]] | ||
*[[CLAYFF]] | *[[CLAYFF]] | ||
*[[COMPASS]] | *[[COMPASS]] | ||
*[[CVFF]] | *[[CVFF]] | ||
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*[[GROMOS]] | *[[GROMOS]] | ||
*[[HFF]] | *[[HFF]] | ||
*[[LCFF]] | *[[LCFF]] | ||
*[[MARTINI]] | *[[MARTINI]] | ||
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*[[poly(ethylene oxide)]] | *[[poly(ethylene oxide)]] | ||
*[[ReaxFF]] | *[[ReaxFF]] | ||
*[[SHAPES force field |SHAPES]] | *[[SHAPES force field |SHAPES]] | ||
*[[SYBYL]] | *[[SYBYL]] | ||
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*[[WBFF]] | *[[WBFF]] | ||
}} | }} | ||
==See also== | ==See also== | ||
*[[Idealised models]] | *[[Idealised models]] | ||
*[[Realistic models]] | *[[Realistic models]] | ||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] |