CFF force field: Difference between revisions
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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. | '''CFF''' ('''c'''onsistent '''f'''orce-'''f'''ield, formerly [[CFF95]]) 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. CFF 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. | ||
==Functional form== | |||
==Parameters== | |||
==References== | ==References== | ||
#[http://dx.doi.org/10.1002/jcc.540150207] | #[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)] | ||
#[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)] | #[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)] | ||
[[category:force fields]] | [[category:force fields]] | ||
Latest revision as of 15:32, 4 January 2012
CFF (consistent force-field, formerly CFF95) 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 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.
Functional form[edit]
Parameters[edit]
References[edit]
- 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)
- 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)