Build or Import Models

DFF has functionality to build small molecule models or simple liquid models for parameterization or validation of force fields.

In DFF, a model can be a small or large molecule, or a collection of molecules, or a particular configuration of a molecule, or a crystal. The file format used for model is .msd file.

Small molecules can be created from scratch by drawing on the tabbed Main Panel. Various liquid including interface models can be built from small molecules.

More sophisticated models such as polymer amorphous cells, crystal unit cell, or a protein complex can imported. The supported file formats are MOL2, PDB, XYZ, CAR/MDF.