Force fields: 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, 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== | ||
{{columns-list|3| | {{columns-list|3| | ||
*[[ABS force field | ABS]] | |||
*[[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]] | ||
| Line 12: | Line 13: | ||
*[[CHARMM]] | *[[CHARMM]] | ||
*[[CLAYFF]] | *[[CLAYFF]] | ||
*[[CLDP force field | CLDP (Canongia Lopes-Deschamps-Pádua)]] | |||
*[[COMPASS]] | *[[COMPASS]] | ||
*[[CVFF]] | *[[CVFF]] | ||
| Line 21: | Line 23: | ||
*[[GROMOS]] | *[[GROMOS]] | ||
*[[HFF]] | *[[HFF]] | ||
*[[HPLB force field | HPLB]] | |||
*[[LCFF]] | *[[LCFF]] | ||
*[[MARTINI]] | *[[MARTINI]] | ||
| Line 33: | Line 36: | ||
*[[poly(ethylene oxide)]] | *[[poly(ethylene oxide)]] | ||
*[[ReaxFF]] | *[[ReaxFF]] | ||
*[[SBM force field | SBM]] | |||
*[[SHAPES force field |SHAPES]] | *[[SHAPES force field |SHAPES]] | ||
*[[SYBYL]] | *[[SYBYL]] | ||
| Line 43: | Line 47: | ||
*[[WBFF]] | *[[WBFF]] | ||
}} | }} | ||
==See also== | ==See also== | ||
*[[Idealised models]] | *[[Idealised models]] | ||
*[[Realistic models]] | *[[Realistic models]] | ||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
Latest revision as of 14:04, 12 March 2018
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]
- ABS
- Alkanes in nanoporous materials
- AMBER
- AMBERN
- AMOEBA
- Approximate pair theory
- CFF
- CFF91
- CHARMM
- CLAYFF
- CLDP (Canongia Lopes-Deschamps-Pádua)
- COMPASS
- CVFF
- DREIDING
- ECEPP/2
- ECEPP/3
- ENCAD
- GAFF
- GROMOS
- HFF
- HPLB
- LCFF
- MARTINI
- MM2
- MM3
- MM4
- MMFF94
- MVFF
- NERD
- OPLS
- PCFF
- poly(ethylene oxide)
- ReaxFF
- SBM
- SHAPES
- SYBYL
- TraPPE
- TRIPOS
- UFF
- UNRES
- VALBON
- VFF
- WBFF