Computational Chemistry
The Molecular Science Software Suite is a trio of integrated, comprehensive, and unique software packages that allow users to easily couple advanced computational chemistry techniques with existing and rapidly evolving high-performance, massively parallel computing systems. The software suite includes the following:
- Extensible Computational Chemistry Environment provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework that enable scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies. Contact: Gary Black
- NWChem provides the ability to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function or density. NWChem also performs classical molecular dynamics and free-energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Contact: Bert (Wibe) DeJong
- Global Arrays Toolkit provide the high-performance, efficient, and portable computing libraries and tools that enable NWChem to operate on a wide variety of parallel computing systems with leading-edge performance and scalability. Contact: Jarek Nieplocha