Force fields: Difference between revisions
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Revision as of 17:01, 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
- MVFF
- NERD
- OPLS
- PCFF
- poly(ethylene oxide)
- ReaxFF
- SBM
- SHAPES
- SYBYL
- TraPPE
- TRIPOS
- UFF
- UNRES
- VALBON
- VFF
- WBFF