Editing CFF91 force field
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'''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 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 [[Computer simulation techniques |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 [[hydrogen |H]], [[sodium |Na]], [[calcium |Ca]], [[Carbon |C]], [[Silicon |Si]], [[Nitrogen |N]], [[Phosphorus |P]], [[oxygen |O]], [[sulfur |S]], [[fluorine | F]], [[chlorine |Cl]], [[bromine |Br]], [[iodine |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 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 [[Computer simulation techniques |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 [[hydrogen |H]], [[sodium |Na]], [[calcium |Ca]], [[Carbon |C]], [[Silicon |Si]], [[Nitrogen |N]], [[Phosphorus |P]], [[oxygen |O]], [[sulfur |S]], [[fluorine | F]], [[chlorine |Cl]], [[bromine |Br]], [[iodine |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]] | ||