GAFF force field

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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.

Functional form

Parameters

References

  1. 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)
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