http://www.sklogwiki.org/SklogWiki/api.php?action=feedcontributions&feedformat=atom&user=62.204.202.144SklogWiki - User contributions [en]2026-05-01T02:00:53ZUser contributionsMediaWiki 1.41.0http://www.sklogwiki.org/SklogWiki/index.php?title=CFF91_force_field&diff=7974CFF91 force field2009-03-13T14:49:55Z<p>62.204.202.144: </p>
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<div>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]].<br />
==References==<br />
#[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)] <br />
[[category:force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=CFF_force_field&diff=7973CFF force field2009-03-13T14:46:49Z<p>62.204.202.144: </p>
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<div>CFF 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. '''CFF''' ('''c'''onsistent '''f'''orce-'''f'''ield, formerly [[CFF95]]) was parameterized for additional functional groups beyond CFF91. It is recommended for all life sciences applications and for organic polymers such as polycarbonates and polysaccharides.<br />
==References==<br />
#[http://dx.doi.org/10.1002/jcc.540150207 J. R. Maple, M.-J. Hwang, T. P. Stockfisch, U. Dinur, M. Waldman, C. S. Ewig, A. T. Hagler "Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules", Journal of Computational Chemistry '''15''' pp. 162-182 (1994)] <br />
#[http://dx.doi.org/10.1039/a909475j Svava Ósk Jónsdóttir and Kjeld Rasmussen "The consistent force field. Part 6: an optimized set of potential energy functions for primary amines", New Journal of Chemistry '''24''' pp. 243-247 (2000)]<br />
[[category:force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=CFF91_force_field&diff=7970CFF91 force field2009-03-13T12:45:44Z<p>62.204.202.144: </p>
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<div>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.<br />
==References==<br />
#[http://dx.doi.org/10.1073/pnas.85.15.5350] <br />
[[category:force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=CFF91_force_field&diff=7969CFF91 force field2009-03-13T12:40:06Z<p>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,...</p>
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<div>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.</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=Force_fields&diff=7968Force fields2009-03-13T12:38:59Z<p>62.204.202.144: </p>
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<div>*[[Force fields: Alkanes in nanoporous materials | Alkanes in nanoporous materials]]<br />
*[[AMBER forcefield |AMBER]]<br />
*[[AMBERN]]<br />
*[[AMOEBA]]<br />
*[[Approximate pair theory]]<br />
*[[CFF]]<br />
*[[CFF91]]<br />
*[[CHARMM]]<br />
*[[COMPASS]]<br />
*[[CVFF]]<br />
*[[DREIDING]]<br />
*[[ECEPP/2]]<br />
*[[ECEPP/3]]<br />
*[[ENCAD]]<br />
*[[GROMOS]]<br />
*[[HFF]]<br />
*[[LCFF]]<br />
*[[MARTINI]]<br />
*[[MM2]]<br />
*[[MM3]]<br />
*[[MM4]]<br />
*[[MMFF94]]<br />
*[[MVFF]]<br />
*[[NERD]]<br />
*[[OPLS]]<br />
*[[PCFF]]<br />
*[[poly(ethylene oxide)]]<br />
*[[ReaxFF]]<br />
*[[SYBYL]]<br />
*[[TraPPE]]<br />
*[[UFF]]<br />
*[[UNRES]]<br />
*[[VFF]]<br />
==See also==<br />
*[[Realistic models]]<br />
*[[Idealised models]]<br />
[[category: Computer simulation techniques]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=CFF_force_field&diff=7967CFF force field2009-03-13T12:37:21Z<p>62.204.202.144: </p>
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<div>CFF (formerly CFF95) was parameterized for additional functional groups beyond CFF91. It is recommended for all life sciences applications and for organic polymers such as polycarbonates and polysaccharides.<br />
<br />
==References==<br />
#[http://dx.doi.org/10.1002/jcc.540150207] <br />
#[http://dx.doi.org/10.1039/a909475j Svava Ósk Jónsdóttir and Kjeld Rasmussen "The consistent force field. Part 6: an optimized set of potential energy functions for primary amines", New Journal of Chemistry '''24''' pp. 243 - 247 (2000)]<br />
[[category:force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=PCFF_force_field&diff=7965PCFF force field2009-03-13T11:36:04Z<p>62.204.202.144: </p>
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<div>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.<br />
==References== <br />
# [DOI: 10.1021/ja00086a030]<br />
[[category: force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=PCFF_force_field&diff=7964PCFF force field2009-03-13T11:34:47Z<p>62.204.202.144: </p>
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<div>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.<br />
==References== <br />
# DOI: 10.1021/ja00086a030]<br />
[[category: force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=PCFF_force_field&diff=7963PCFF force field2009-03-13T11:32:11Z<p>62.204.202.144: </p>
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<div>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.<br />
==References== <br />
#[http://http://dx.doi.org/10.1021/ja00086a030]<br />
[[category: force fields]]</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=PCFF_force_field&diff=7962PCFF force field2009-03-13T11:24:17Z<p>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...</p>
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<div>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.</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=COMPASS_force_field&diff=7958COMPASS force field2009-03-12T15:05:22Z<p>62.204.202.144: New page: The consistent family of forcefields (CFF91, pcff, CFF and COMPASS) are closely related second-generation forcefields. They were parameterized against a wide range of experimental observab...</p>
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<div>The consistent family of forcefields (CFF91, pcff, CFF and COMPASS) are closely related second-generation forcefields. 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. COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is the first forcefield that has been parameterized and validated using condensed phase properties in addition to various and empirical data for molecules in isolation. Consequently, this forcefield enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermo physical properties for a broad range of molecules in isolation and in condensed phases.</div>62.204.202.144http://www.sklogwiki.org/SklogWiki/index.php?title=Force_fields&diff=7957Force fields2009-03-12T14:55:00Z<p>62.204.202.144: </p>
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<div>*[[Force fields: Alkanes in nanoporous materials | Alkanes in nanoporous materials]]<br />
*[[AMBER forcefield |AMBER]]<br />
*[[AMBERN]]<br />
*[[AMOEBA]]<br />
*[[Approximate pair theory]]<br />
*[[CFF]]<br />
*[[CHARMM]]<br />
*[[COMPASS]]<br />
*[[CVFF]]<br />
*[[DREIDING]]<br />
*[[ECEPP/2]]<br />
*[[ECEPP/3]]<br />
*[[ENCAD]]<br />
*[[GROMOS]]<br />
*[[HFF]]<br />
*[[LCFF]]<br />
*[[MARTINI]]<br />
*[[MM2]]<br />
*[[MM3]]<br />
*[[MM4]]<br />
*[[MMFF94]]<br />
*[[MVFF]]<br />
*[[NERD]]<br />
*[[OPLS]]<br />
*[[PCFF]]<br />
*[[poly(ethylene oxide)]]<br />
*[[ReaxFF]]<br />
*[[SYBYL]]<br />
*[[TraPPE]]<br />
*[[UFF]]<br />
*[[UNRES]]<br />
*[[VFF]]<br />
==See also==<br />
*[[Realistic models]]<br />
*[[Idealised models]]<br />
[[category: Computer simulation techniques]]</div>62.204.202.144