Molecular Science Computing
Environmental molecular research is accelerated when combined with leading-edge hardware, efficient parallel software, accurate and predictive theories and visualization capabilities. Users are encouraged to combine computation with EMSL's state-of-the-art experimental tools that make an integrated platform for scientific discovery. See a complete list of Molecular Science Computing instruments.
The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:
- Cascade, a supercomputer with theoretical peak performance of 3.4 petaflops, that came online in December 2013. See announcements about the current status of Cascade
- NWChem, a molecular modeling software developed to take full advantage of the advanced computing systems installed. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wavefunction or density.
- GA Tools (Global Arrays Programming Models)
- Ecce, a domain encompassing problem-solving environment for molecular modeling, analysis, and simulations, and
- Aurora, a 15.8 Petabyte HPSS data storage system
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.
Additional Information
Environmental molecular research is accelerated when combined with leading-edge hardware, efficient parallel software, accurate and predictive theories and visualization capabilities. Users are encouraged to combine computation with EMSL's state-of-the-art experimental tools that make an integrated platform for scientific discovery. See a complete list of Molecular Science Computing instruments.
The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:
- Cascade, a supercomputer with theoretical peak performance of 3.4 petaflops, that came online in December 2013. See announcements about the current status of Cascade
- NWChem, a molecular modeling software developed to take full advantage of the advanced computing systems installed. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wavefunction or density.
- GA Tools (Global Arrays Programming Models)
- Ecce, a domain encompassing problem-solving environment for molecular modeling, analysis, and simulations, and
- Aurora, a 15.8 Petabyte HPSS data storage system
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.
Additional Information
![Cascade Supercomputer](https://webarchive.library.unt.edu/web/20161224210154im_/https://www.emsl.pnnl.gov/emslweb/sites/default/files/capability-photos/cascade.jpg)
Cream of the Crop: Top-Tier Publications from 2016
Photochemical Dynamics of Methylamine and Bromoacetyl Chloride: Model Systems for Method Testing and Development
Design of Cathode Materials for Li-ion Batteries with High Capacity
Does Forest-to-Pasture conversion decrease functional turnover across space? Measuring the effects of deforestation on the
The lower atmosphere's mixing messages
Compute Allocation in support of EMSL User Proposal 47483
In silico Chemical Library Engine (ISICLE) for Expo/Metabo-lomics and Modeling
First Complete Genome of a Bacterial Strain from Soil
Microbial CH4 and CO2 Fluxes and C Stabilization Mechanisms in Soils -- supplement to Proposal 47865
Pages
Description
Resources and Techniques
Molecular Science Computing – Sophisticated and integrated computational capabilities, including scientific consultants, software, Cascade supercomputer and a data archive, enable the following:
• Simulations that accurately mimic real molecules, solids, nanoparticles and biological systems
• Reactive chemical transport modeling for subsurface and atmospheric study
• State-of-the-art integration between theory and experiment
• Parallel and efficient computer architectures
• Computational models built on open-source framework.
Molecular Science Software Suite – Complex chemical systems at the atomic level are investigated using comprehensive, integrated tools coupled with advanced computational chemistry techniques and high-performance, massive parallel computing systems.
Graphics and Visualization Laboratory – Complex experimental and computational data sets are analyzed using high-performance graphics systems for illustration and image editing, data modeling and image analysis, scene rendering and model creation, and audio-video composition and editing.
Instruments
Publications
Science Highlights
Instruments
Leads
![](https://webarchive.library.unt.edu/web/20161224210154im_/https://www.emsl.pnnl.gov/emslweb/sites/default/files/styles/thumbnail/public/user-photos/mccue_lee_ann.png?itok=plung8Wx)
Dr. McCue is the capability lead for EMSL’s molecular science computing scientific consulting. She collaborates with EMSL users to ensure integration between experimental and computational resources for improved scientific discovery.