Tutorials
A tutorial project folder "<dff-root>\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, and fit liquid data to optimize LJ parameters.
Section C is about force field development for real-life simulation models. This can be achieved by adding new force fields to TEAMFF database or making MFDFF database. The former is suitable for developing a few force fields to work with existing TEAMFF database, the latter is designed to make customized force field library in large scale.
In the Tutorial directory, there is a /database directory, which contains both TEAMFF.dffdb and demo.db for teh exercises.