This extension contains a new implementation of the Universal Force Field, with automatic structure perception.

Usage

The Universal Force Field is used by default for interactive minimization in SAMSON.

You can also perform interactive simulation and control simulation parameters.

To use UFF in an interactive simulation, add a simulator to the document from the Home menu, and choose "Universal Force Field". The property window of the interaction model makes it possible to customize the perception and setup the interaction model (e.g. choose the cutoff), and displays the various energy types and the total energy.

For more information, check out the Universal Force Field tutorial.

Reference

For more details about the UFF implementation please see: S. Artemova, L. Jaillet and S. Redon. Automatic molecular structure perception for the universal force field. J. Comput. Chem. 2016, 37, 1191-1205.