CFF91 force field: Difference between revisions

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'''CFF91''' is a [[force fields | force-field]] useful for hydrocarbons, [[proteins]], protein-ligand interactions. For small models it can be used to predict: gas-phase geometries, vibrational frequencies, conformational energies, torsion barriers, crystal structures; for liquids: cohesive energy densities; for crystals: lattice parameters, rms atomic coordinates, sublimation energies; for macromolecules: protein crystal structures. It has been parameterized explicitly (based on quantum mechanics calculations and molecular simulations) for acetals, acids, [[Realistic models#Alcohols |alcohols]], [[Realistic models#Alkanes |alkanes]], alkenes, amides, amines, aromatics, esters, and ethers. CFF91 has parameters for functional groups that consist of H, Na, Ca, [[Carbon |C]], [[Silicon |Si]], [[Nitrogen |N]], P, O, S, F, Cl, Br, I, and/or [[Argon |Ar]].
CFF91 is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. '''CFF91''' is a [[force fields | force-field]] useful for hydrocarbons, [[proteins]], protein-ligand interactions. For small models it can be used to predict: gas-phase geometries, vibrational frequencies, conformational energies, torsion barriers, crystal structures; for liquids: cohesive energy densities; for crystals: lattice parameters, rms atomic coordinates, sublimation energies; for macromolecules: protein crystal structures. It has been parameterized explicitly (based on quantum mechanics calculations and molecular simulations) for acetals, acids, [[Realistic models#Alcohols |alcohols]], [[Realistic models#Alkanes |alkanes]], alkenes, amides, amines, aromatics, esters, and ethers. CFF91 has parameters for functional groups that consist of H, Na, Ca, [[Carbon |C]], [[Silicon |Si]], [[Nitrogen |N]], P, O, S, F, Cl, Br, I, and/or [[Argon |Ar]].
==References==
==References==
#[http://dx.doi.org/10.1073/pnas.85.15.5350 Jon R. Maple, Uri Dinur, and Arnold T. Hagler "Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces", Proceedings of the National Academy of Sciences '''85'''  pp. 5350-5354 (1988)]  
#[http://dx.doi.org/10.1073/pnas.85.15.5350 Jon R. Maple, Uri Dinur, and Arnold T. Hagler "Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces", Proceedings of the National Academy of Sciences '''85'''  pp. 5350-5354 (1988)]  
[[category:force fields]]
[[category:force fields]]

Revision as of 15:49, 13 March 2009

CFF91 is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. CFF91 is a force-field useful for hydrocarbons, proteins, protein-ligand interactions. For small models it can be used to predict: gas-phase geometries, vibrational frequencies, conformational energies, torsion barriers, crystal structures; for liquids: cohesive energy densities; for crystals: lattice parameters, rms atomic coordinates, sublimation energies; for macromolecules: protein crystal structures. It has been parameterized explicitly (based on quantum mechanics calculations and molecular simulations) for acetals, acids, alcohols, alkanes, alkenes, amides, amines, aromatics, esters, and ethers. CFF91 has parameters for functional groups that consist of H, Na, Ca, C, Si, N, P, O, S, F, Cl, Br, I, and/or Ar.

References

  1. Jon R. Maple, Uri Dinur, and Arnold T. Hagler "Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces", Proceedings of the National Academy of Sciences 85 pp. 5350-5354 (1988)