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Molecular Science Computing FacilityHighlights
News
- New version of Ecce software released
4/10/06 - The latest production version of the Extensible Computational Chemistry Environment (Ecce) software was made available to EMSL users on April 10, 2006. New functionality in Ecce 3.2.5 was developed collaboratively with Daresbury Laboratory of the United Kingdom. - MSCF Announces Call for Proposals for 2007
4/1/06 - The Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory announces a request for proposals (for allocations of computer time) for Computational Grand Challenge Applications (CGCA) projects in environmental molecular science research areas that address the environmental problems and research needs facing the U.S. Department of Energy (DOE) and the Nation. Computer allocations for CGCAs are for three years, with the computer allocation appropriate for the scope of research to be performed. A Letter-of-Intent is due May 15, 2006 with final proposals due June 30, 2006. The MSCF houses an 11.8 Teraflop HP Linux Itanium2 Cluster with 1960 processors. The MSCF also supports some widely used computational chemistry codes, including the Molecular Science Software Suite (MS3) designed to take advantage of the HP cluster. We seek applications of Grand-Challenge scientific research that require a large number of processors and a significant portion of this computational resource. - Review Held for Procurement of Next-Generation Supercomputer
3/20/06 - During the week of March 20, 2006, PNNL presented a briefing on plans for procuring EMSL's next-generation supercomputer (Greenbook (.pdf, 2.37Mb)) as part of an Integrated Baseline Review. The IRB committee was composed of managers from other DOE computer centers as well as technical experts. The PNNL team, led by EMSL Molecular Science Computing Facility Operations Manager Kevin Regimbal, included Gregg Andrews, Gene Stott, Rob Farber, Bert DeJong, and Fabrizio Petrini. The team received several suggestions from the review committee for shortening and streamlining the computer acquisition process, and also received accolades from Michael Kuperberg, Acting Director of the DOE Office of Biological and Environmental Research's Environmental Remediation Sciences Division, for their knowledge and professionalism.
Journal Covers
Journal of Physics: Condensed Matter
April 12, 2006 cover features research conducted using MSCF resources. Artwork accompanies journal article "Electrostatics of DNA-DNA Juxtapositions: Consequences for Type II Topoisomerase Function."
Proteins: Structure, Function, and Bioinformatics
March 1, 2006 cover features research conducted using MSCF resources. Artwork accompanies journal article "Solvent Participation in Serratia marcescens Endonuclease Complexes."
Advanced Materials & Processes
December 2005 cover features artwork generated using the MSCF Graphics & Visualization Laboratory. Artwork of thiol-SAMMS (Self-Assembled Monolayers on Mesoporous Silica), a sorbent designed at PNNL to remove mercury from waste streams, accompanies journal issue highlighting nanotechnology research.
Physical Chemistry Chemical Physics
May 21, 2004 cover features research conducted using MSCF resources. Artwork accompanies journal article "Stabilization of Very Rare Tautamers of Uracil by an Excess Electron."
The Journal of Physical Chemistry A
October 21, 2004 cover features research conducted using MSCF resources. Artwork accompanies journal article "Ions at the Liquid/Vapor Face of Methanol."
The Journal of Physical Chemistry B
May 8, 2003 cover features research conducted using MSCF resources. Artwork accompanies journal article, "The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water."
Resource
March 2003 cover features research conducted using MSCF resources. Artwork accompanies journal article "Profitable to the Last Drop: New Process Captures Valuable Components from Corn Fiber."
The Journal of Physical Chemistry B
January 17, 2002 cover features research conducted using MSCF resources. Artwork accompanies journal article "Molecular Mechanism of Ion Binding to the Liquid/Vapor Interface of Water."
Chemical & Engineering News
April 24, 2000 cover features research conducted using MSCF resources. Artwork accompanies cover article, "Chemists Turn Visionaries."