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A force field can be Empirical , derived from higher-level modelling (e.g. Quantum Chemical studies), or even Heuristic .


POPULAR FORCE FIELDS


Classical forcefields:
  • AMBER (Assisted Model Building and Energy Refinement) - widely used for proteins and DNA

  • CHARMM - originally developed at Harvard, widely used for both small molecules and macromolecules

  • CHARMm - commercial version of CHARMM, available through Accelrys

  • CVFF - also broadly used for small molecules and macromolecules

  • GROMACS - The force field optimized for the package of the same name

  • GROMOS - A force field that comes as part of the GROMOS (GROningen MOlecular Simulation package), a general-purpose molecular dynamics computer simulation package for the study of biomolecular systems. GROMOS force field (A-version) has been developed for application to aqueous or apolar solutions of proteins, nucleotides and sugars. However, a gas phase version (B-version) for simulation of isolated molecules is also available

  • OPLS-aa , OPLS-ua , OPLS-2001 - Members of the OPLS family of force fields developed by William L. Jorgensen at Yale Department of Chemistry.

  • ECEPP/2 - free energy force field



Second-generation forcefields:
  • CFF - a family of forcefields adapted to a broad variety of organic compounds, includes forcefields for polymers, metals, etc.

  • MMFF - developed at Merck, for a broad range of chemicals

  • MM2 , MM3 , MM4 - developed by Norman L. Allinger, for a broad range of chemicals


Reactive force fields
  • ReaxFF - reactive force field developed by William Goddard and coworkers. It is fast, transferable and is the computational method of choice for atomistic-scale dynamical simulations of chemical reactions.



SEE ALSO