EMPIRE is a modern, parallel (but not linear scaling) semi-empirical molecular orbital program that can treat extremely large systems. EMPIRE is particularly interesting for materials science because it can calculate extensive crystalline systems with defects or dopants, amorphous systems, 2D electronic devices and self-organized aggregates.In biology and medicinal chemistry, EMPIRE serves as the compute engine for quantum-mechanical-based computer-aided drug design or to investigate the properties of entire proteins, for instance for electron-transfer in redox-active proteins.
For simulations of soft matter, EMPIRE is often used to perform single-point calculations on snapshots taken from classical molecular-dynamics simulations within an ensemble model.
EMPIRE is a commercial software.
Users at FAU
- Computer Chemistry Center (Prof. Tim Clark)
Developers at FAU
The Computer Chemistry Center is the creator and main developer of EMPIRE.
Tips on Usage at RRZE
- EMPIRE website at Cepos InSilico