PCFF force field - Revision history

Nice and Tidy at 13:01, 5 March 2010

2010-03-05T13:01:37Z

← Older revision		Revision as of 15:01, 5 March 2010
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	'''PCFF''' is a member of the consistent family of force fields ([[CFF91]], PCFF, [[CFF]] and [[COMPASS]]), which are closely related second-generation [[force fields]]. They were parameterized against a wide range of experimental observables for organic compounds containing [[hydrogen \|H]], [[carbon \|C]], [[nitrogen \|N]], [[oxygen \|O]], [[Sulfur \|S]], [[Phosphorus \|P]], halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and [[zeolites]]. It was developed based on CFF91 and its is intended for application to [[polymers]] and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, [[lipids]], and [[nucleic acids]] in calculations of cohesive energies, mechanical properties, [[Compressibility \|compressibilities]], [[Heat capacity \|heat capacities]], [[elastic constants]]. It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.		'''PCFF''' is a member of the consistent family of force fields ([[CFF91]], PCFF, [[CFF]] and [[COMPASS]]), which are closely related second-generation [[force fields]]. They were parameterized against a wide range of experimental observables for organic compounds containing [[hydrogen \|H]], [[carbon \|C]], [[nitrogen \|N]], [[oxygen \|O]], [[Sulfur \|S]], [[Phosphorus \|P]], halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and [[zeolites]]. It was developed based on CFF91 and its is intended for application to [[polymers]] and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, [[lipids]], and [[nucleic acids]] in calculations of cohesive energies, mechanical properties, [[Compressibility \|compressibilities]], [[Heat capacity \|heat capacities]], [[elastic constants]]. It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.
			==Functional form==
			==Parameters==
	==References==		==References==
	#[http://dx.doi.org/10.1021/ja00086a030 Huai Sun, Stephen J. Mumby, Jon R. Maple, Arnold T. Hagler "An ab Initio CFF93 All-Atom Force Field for Polycarbonates", Journal of the American Chemical Society '''116''' pp. 2978–2987 (1994)]		#[http://dx.doi.org/10.1021/ja00086a030 Huai Sun, Stephen J. Mumby, Jon R. Maple, Arnold T. Hagler "An ab Initio CFF93 All-Atom Force Field for Polycarbonates", Journal of the American Chemical Society '''116''' pp. 2978–2987 (1994)]
	[[category: force fields]]		[[category: force fields]]

Nice and Tidy: PCFF moved to PCFF force field

2010-03-05T13:01:23Z

PCFF moved to PCFF force field

← Older revision	Revision as of 15:01, 5 March 2010
(No difference)

Nice and Tidy: Slight tidy.

2009-03-13T12:04:00Z

Slight tidy.

← Older revision		Revision as of 14:04, 13 March 2009
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	PCFF ~~(Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies)~~ is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.		'''PCFF''' is a member of the consistent family of force fields ([[CFF91]], PCFF, [[CFF]] and [[COMPASS]]), which are closely related second-generation [[force fields]]. They were parameterized against a wide range of experimental observables for organic compounds containing [[hydrogen \|H]], [[carbon \|C]], [[nitrogen \|N]], [[oxygen \|O]], [[Sulfur \|S]], [[Phosphorus \|P]], halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and [[zeolites]]. It was developed based on CFF91 and its is intended for application to [[polymers]] and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, [[lipids]], and [[nucleic acids]] in calculations of cohesive energies, mechanical properties, [[Compressibility \|compressibilities]], [[Heat capacity \|heat capacities]], [[elastic constants]]. It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.
	==References==		==References==
	# [~~DOI~~: 10.1021/ja00086a030]		#[http://dx.doi.org/10.1021/ja00086a030 Huai Sun, Stephen J. Mumby, Jon R. Maple, Arnold T. Hagler "An ab Initio CFF93 All-Atom Force Field for Polycarbonates", Journal of the American Chemical Society '''116''' pp. 2978–2987 (1994)]
	[[category: force fields]]		[[category: force fields]]

62.204.202.144 at 11:36, 13 March 2009

2009-03-13T11:36:04Z

← Older revision		Revision as of 13:36, 13 March 2009
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	PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.		PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.
	==References==		==References==
	# DOI: 10.1021/ja00086a030]		# [DOI: 10.1021/ja00086a030]
	[[category: force fields]]		[[category: force fields]]

62.204.202.144 at 11:34, 13 March 2009

2009-03-13T11:34:47Z

← Older revision		Revision as of 13:34, 13 March 2009
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	PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.		PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.
	==References==		==References==
	#~~[http~~:~~//http://dx.doi.org/~~10.1021/ja00086a030]		# DOI: 10.1021/ja00086a030]
	[[category: force fields]]		[[category: force fields]]

62.204.202.144 at 11:32, 13 March 2009

2009-03-13T11:32:11Z

← Older revision		Revision as of 13:32, 13 March 2009
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	PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.		PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.
			==References==
			#[http://http://dx.doi.org/10.1021/ja00086a030]
			[[category: force fields]]

62.204.202.144: New page: PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closel...

2009-03-13T11:24:17Z

New page: PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closel...

New page

PCFF (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is a member of the consistent family of force fields (CFF91, PCFF, CFF and COMPASS), which are closely related second-generation force fields. They were parameterized against a wide range of experimental observables for organic compounds containing H, C, N, O, S, P, halogen atoms and ions, alkali metal cations, and several biochemically important divalent metal cations. PCFF is based on CFF91, extended so as to have a broad coverage of organic polymers, (inorganic) metals, and zeolites. It was developed based on CFF91 and its is intended for application to polymers and organic materials. It is useful for polycarbonates, melamine resins, polysaccharides, other polymers, organic and inorganic materials, about 20 inorganic metals, as well as for carbohydrates, lipids, and nucleic acids in calculations of cohesive energies, mechanical properties, compressibilities, heat capacities, elastic constants.It handles electron delocalization in aromatic rings by means of a charge library rather than bond increments.