CFF91 force field: Difference between revisions
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CFF91 is 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. | '''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] | #[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 15:56, 13 March 2009
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.