Molecular Science Computing

EMSL's flagship computing resources include:

MSC Announcements

MSC News

Call for Letters-of-Intent for CIRs

Additional Information

The High-Performance Computing Center, home of the EMSL's parallel supercomputers
Software, including the Molecular Science Software Suite, MS³
The Graphics and Visualization Laboratory.

Providing an integrated production computing environment, EMSL links to external facilities within the U.S. Department of Energy (DOE), collaborating universities, and industry. EMSL supports a wide range of computational activities in environmental molecular research, including benchmark calculations on small molecules, reliable calculations on large molecules and solids, simulations of large biomolecules, and reactive chemical transport modeling.

EMSL employs a forward-looking strategy to maintain leading-edge supercomputing capabilities and encourages users to combine computational and state-of-the-art experimental tools, providing a cross-disciplinary environment to further research. Learn about anticipated future challenges in biological and chemical sciences and environmental systems, the role that EMSL supercomputing resources and expert staff will play, and how EMSL's supercomputing upgrades will positively impact the environmental missions of DOE in the Greenbook.

Research

A variety of user projects are supported by EMSL's computing resources. These projects are categorized in three types based on their depth and focus. Brief descriptions of these project types and how to submit a proposal for each follows. In addition, detail is available about current, individual Computing Research Projects.

Computationally Intensive Research projects (CIR) - formerly known as Computational Grand Challenge Applications, these research projects apply to environmental molecular science basic and applied research areas that address the environmental problems and research needs facing DOE; CIR projects can be proposed for periods of one to three years, depending on their scope. Potential areas of interest are described by EMSL's Science Themes. EMSL users can submit a proposal for a CIR project in response to a CIR call for proposals, which typically occurs annually.
INCITE projects - research conducted through DOE's Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program; learn more about research supported by the INCITE program, including projects for which computational time has been granted on supercomputers at other national laboratories, through the DOE Office of Science homepage.
Pilot projects - small, short-term projects for general research typically directed at developing a capability to submit a future CIR project proposal (e.g., a combination of theory/method or code development activities or doing calculations that provide the initial scientific basis of a CIR proposal); some Pilot projects are for computational support of experiments performed in other EMSL facilities. EMSL users and potential EMSL users can submit a proposal for a Pilot project at any time by following EMSL's Proposal Process.

Understanding Uranium Complex Formation Through Combined Modeling and Gas-Phase Experiments (Complex Uranium)
The Synergy Between Molecular Theory and Solid-State NMR Spectroscopy (Model System for NMR)
Energetics and Dynamics of Electron Transfer and Proton Transfer in Dissociation of Metal^III(salen)-Peptide Complexes in the Gas Phase (Getting a Charge)