Tutorials

A tutorial project folder <dff>\Tutorials is included in DFF package. To use the tutorials, copy the folder to another place where you have write permission.

The first part, section A, covers basic functions of DFF: create or import molecular models, use TEAMFF force fields to assign force field, and launch simulation jobs.

Section B is about using parameterization tools. The topics are quantum mechanics data (QMD) generation, fit QMD to get charge and valence parameters, fit liquid data to optimize LJ parameters, and follow a workflow to create new force field and augment the TEAMFF database.