CFF91 force field - Revision history

Nice and Tidy at 11:39, 5 March 2010

2010-03-05T11:39:12Z

← Older revision		Revision as of 13:39, 5 March 2010
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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]].
			==Functional form==
			==Parameters==
	==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]]

Nice and Tidy: CFF91 moved to CFF91 force field

2010-03-05T11:38:52Z

CFF91 moved to CFF91 force field

← Older revision	Revision as of 13:38, 5 March 2010
(No difference)

Nice and Tidy: Added an internal link

2009-03-13T15:26:16Z

Added an internal link

← Older revision		Revision as of 17:26, 13 March 2009
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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 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]]

Nice and Tidy: Added more internal links.

2009-03-13T15:25:03Z

Added more internal links.

← Older revision		Revision as of 17:25, 13 March 2009
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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 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 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]]

Nice and Tidy: Added more internal links.

2009-03-13T15:24:21Z

Added more internal links.

← Older revision		Revision as of 17:24, 13 March 2009
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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 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 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 [[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]]

Nice and Tidy: Slight tidy.

2009-03-13T15:17:00Z

Slight tidy.

← Older revision		Revision as of 17:17, 13 March 2009
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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 ~~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 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]]

62.204.202.144 at 14:49, 13 March 2009

2009-03-13T14:49:55Z

← Older revision		Revision as of 16:49, 13 March 2009
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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]]

Nice and Tidy: Slight tidy.

2009-03-13T13:56:42Z

Slight tidy.

← Older revision		Revision as of 15:56, 13 March 2009
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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]]

62.204.202.144 at 12:45, 13 March 2009

2009-03-13T12:45:44Z

← Older revision		Revision as of 14:45, 13 March 2009
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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 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==
			#[http://dx.doi.org/10.1073/pnas.85.15.5350]
			[[category:force fields]]

62.204.202.144: New page: 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,...

2009-03-13T12:40:06Z

New page: 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,...

New page

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.