MFDFF Method

MFDFF stands for "Molecular Fragment Described Force Field". The key point of this product is to construct force fields on-the-fly using molecule type force fields described by molecular fragments. This method avoids the transferrable problems associated with the atom type described force fields.

Molecule types are found in molecular systems such as small molecules, macromolecules, liquids, etc. They are identified by constituent molecular fragments. The molecule type force field is made by fitting the quantum mechanics data (QMD) of the fragments. A database is used to store the fragment data and the molecule type force fields. The contents of the database grow with new developments.

The new developments are task orientated. Although DFF provides a database with a collection of molecule type force fields and fragment QMD data, new developments can be carried out by users who have specific demands of force fields. Thisdistributed approach is fundamentally different from the centralized force field development in which a few developers make general force fields attempting to meet broad ranges of applications.