GAFF force field: Difference between revisions
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[http://ambermd.org/antechamber/gaff.html GAFF] ('''g'''eneral '''A'''MBER '''f'''orce '''f'''ield) is designed for rational drug design. GAFF is compatible to the [[AMBER forcefield |AMBER force field]] and it has parameters for almost all the organic molecules made of [[Carbon |C]], [[Nitrogen |N]], O, H, S, P, F, Cl, Br and I. As a complete force field, GAFF is suitable to study a large number of molecules in an automated fashion. | [http://ambermd.org/antechamber/gaff.html GAFF] ('''g'''eneral '''A'''MBER '''f'''orce '''f'''ield) <ref>[http://dx.doi.org/10.1002/jcc.20035 Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, David A. Case "Development and testing of a general amber force field", Journal of Computational Chemistry '''25''' pp. 1157-1174 (2004)]</ref> is designed for rational drug design. GAFF is compatible to the [[AMBER forcefield |AMBER force field]] and it has parameters for almost all the organic molecules made of [[Carbon |C]], [[Nitrogen |N]], O, H, S, P, F, Cl, Br and I. As a complete force field, GAFF is suitable to study a large number of molecules in an automated fashion. GAFF has also been optimised for the study of [[liquid crystals]] <ref>[http://dx.doi.org/10.1039/C5CP03702F Nicola Jane Boyd and Mark R. Wilson "Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions", Physical Chemistry Chemical Physics '''17''' pp. 24851-24865 (2015)]</ref>. | ||
==Functional form== | ==Functional form== | ||
==Parameters== | ==Parameters== | ||
==References== | ==References== | ||
<references/> | |||
[[category: Force fields]] | [[category: Force fields]] | ||
Latest revision as of 12:37, 1 December 2016
GAFF (general AMBER force field) [1] is designed for rational drug design. GAFF is compatible to the AMBER force field and it has parameters for almost all the organic molecules made of C, N, O, H, S, P, F, Cl, Br and I. As a complete force field, GAFF is suitable to study a large number of molecules in an automated fashion. GAFF has also been optimised for the study of liquid crystals [2].
Functional form[edit]
Parameters[edit]
References[edit]
- ↑ Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, David A. Case "Development and testing of a general amber force field", Journal of Computational Chemistry 25 pp. 1157-1174 (2004)
- ↑ Nicola Jane Boyd and Mark R. Wilson "Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions", Physical Chemistry Chemical Physics 17 pp. 24851-24865 (2015)