Goddard III

Ding, H.Q., Karawasa, N., Goddard III, W.A. Optimal spline cutoffs for Coulomb and van der Waals interactions. Chem. Phys. Lett. 193 (1992) 197-201. 

The Universal Force Field, UFF, is one of the so-called whole periodic table force fields. It was developed by A. Rappe, W Goddard III, and others. It is a set of simple functional forms and parameters used to model the structure, movement, and interaction of molecules containing any combination of elements in the periodic table. The parameters are defined empirically or by combining atomic parameters based on certain rules. Force constants and geometry parameters depend on hybridization considerations rather than individual values for every combination of atoms in a bond, angle, or dihedral. The equilibrium bond lengths were derived from a combination of atomic radii. The parameters [22, 23], including metal ions [24], were published in several papers. 

Figure 6.25 reprinted from Chemical Physics Letters, 196, Ding H-Q, N Karasawa and W A Goddard III, T he Reduced Cell Multipole Method for Coulomb Interactions in Periodic Systems with Million-Atom Unit Cells, 6-10, 1992, with permission of Elsevier Science. 

Rappe A K, C J Casewit, K S Colwell, W A Goddard III and W M Skiff 1992. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations. Journal of the American Chemical Society 114 10024-10035. 

Rappe A K and W A Goddard III 1991. Charge Equilibration for Molecular Dynamics Simulations. Journal of Physical Chemistry 95 3358-3363. 

AM Mathiowetz, A Jam, N Karasawa, WA Goddard III. Proteins Struct Funct Genet 20 227-247, 1994. 

Ching-Hwa Kiang, William A. Goddard III, Robert Beyers, and Donald S. Bethune ... 

A. M. Mathiowetz, A. Jain, N. Karasawa, W. A. Goddard III. Protein simulations using techniques suitable for very large systems the cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics. CN 8921. Proteins 20 221, 1994. 

Carter, E. A., Goddard III, W. A., 1988, Relationships between Bond Energies in Coordinatively Unsaturated and Coordinatively Saturated Transition Metal Complexes A Quantitative Guide for Single, Double, and Triple Bonds , J. Phys. Chem., 92, 5679. 

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