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]]) 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. | ||
==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]] | ||
Revision as of 14:32, 13 March 2009
CFF (consistent force-field, 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.
References
- 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)