Universal Force Field (uff)#

One problem with traditional force fields is a limited set of elements and atom types. The Universal Force Field (UFF) was developed to provide a set of rules and procedures for producing appropriate parameters across the entire periodic table.

While some implementations of UFF use the QEq partial charge model, the original manuscript and authors of UFF determined the parameterization without an electrostatic model. Consequently, by default the Open Babel implementation does not use electrostatic interactions.


If you use UFF, you should cite the appropriate paper:

Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A. III; Skiff, W. M.; “UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.” J Am Chem Soc, 1992 v. 114, 10024-10039.