Force fields: Difference between revisions
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==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]] | |||
*[[COMPASS]] | *[[COMPASS]] | ||
*[[CVFF]] | *[[CVFF]] | ||
| Line 21: | Line 23: | ||
*[[GROMOS]] | *[[GROMOS]] | ||
*[[HFF]] | *[[HFF]] | ||
*[[HPLB force field | HPLB]] | |||
*[[LCFF]] | *[[LCFF]] | ||
*[[MARTINI]] | *[[MARTINI]] | ||
| Line 27: | Line 30: | ||
*[[MM4]] | *[[MM4]] | ||
*[[MMFF94]] | *[[MMFF94]] | ||
*[[MSB force field | MSB]] | |||
*[[MVFF]] | *[[MVFF]] | ||
*[[NERD]] | *[[NERD]] | ||
| Line 33: | Line 37: | ||
*[[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 48: | ||
*[[WBFF]] | *[[WBFF]] | ||
}} | }} | ||
==See also== | ==See also== | ||
*[[Idealised models]] | *[[Idealised models]] | ||
*[[Realistic models]] | *[[Realistic models]] | ||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
Revision as of 14:26, 20 February 2014
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
- ABS
- Alkanes in nanoporous materials
- AMBER
- AMBERN
- AMOEBA
- Approximate pair theory
- CFF
- CFF91
- CHARMM
- CLAYFF
- CLDP
- COMPASS
- CVFF
- DREIDING
- ECEPP/2
- ECEPP/3
- ENCAD
- GAFF
- GROMOS
- HFF
- HPLB
- LCFF
- MARTINI
- MM2
- MM3
- MM4
- MMFF94
- MSB
- MVFF
- NERD
- OPLS
- PCFF
- poly(ethylene oxide)
- ReaxFF
- SBM
- SHAPES
- SYBYL
- TraPPE
- TRIPOS
- UFF
- UNRES
- VALBON
- VFF
- WBFF