Dreiding Force Field
Mayo et al. reported the parameters for a generic force-field, DREIDING, that they found useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophy in DREIDING force-field is to use general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants and geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms. Thus all bond distances are derived from atomic radii, and there is only one force constant each for bonds, angles, and inversions and only six different values for torsional barriers. Parameters are defined for all possible combinations of atoms and new atoms can be added to the force-field rather simply. Technically, this force-field applies the parameters for the “nonmetallic” main-group elements (B, C, N, 0, F columns for the C, Si, Ge, and Sn rows) plus H and a few metals (Na, Ca, Zn, Fe). The accuracy of the DREIDING force-field is tested by comparing with (i) 76 accurately determined crystal structures of organic compounds involving H, C, N, 0, F, P, S, CI, and Br, (ii) rotational barriers of a number of molecules, and (iii) relative conformational energies and barriers of a number of molecules.
Reference
Mayo, S. L., Olafson, B. D., & Goddard, W. A. (1990). DREIDING: a generic force field for molecular simulations. The Journal of Physical Chemistry, 94(26), 8897–8909.