Compute Engines

To predict atomistically the properties of materials it is necessary to know the energies and forces between the atoms in the model system.

These are provided in MedeA, at various levels of theory, by the Compute Engine modules. The selection of an appropriate compute engine depends upon the type of material to be simulated and the number of atoms to be included in the model.

• MOPAC for semi-empirical
• Gaussian for quantum chemistry
• GIBBS for Grand Canonical Monte Carlo
• LAMMPS for classical Molecular Dynamics
• VASP for quantum mechanical simulation of the solid state