Difference between revisions of "PCFF force field"

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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.
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==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]]

Latest revision as of 14:01, 5 March 2010

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 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.

Functional form[edit]

Parameters[edit]

References[edit]

  1. 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)