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) 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. | ||
==Functional form== | |||
==Parameters== | |||
==References== | ==References== | ||
#[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)] | #[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)] | ||
[[category: Force fields]] | [[category: Force fields]] | ||
Revision as of 13:07, 5 March 2010
GAFF (general AMBER force field) 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.