GAFF force field
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)