Enhancing Computational Capabilities in Chemistry (and Grid Computing) at UNCW Ned H. Martin Department of Chemistry and Biochemistry University of North Carolina Wilmington Duke University, April 18, 2005 Outline, Part 1 Culture of technology use in Chemistry at UNCW
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Ned H. Martin
Department of Chemistry and Biochemistry
University of North Carolina Wilmington
Duke University, April 18, 2005
Modeling NMR Shielding (#3)
Sayed, Y.; Ahlmark, C. A.;Martin, N. H.
J. Chem. Educ. 1989, 66, 174-175.
major product; lower energy
minor product; higher energy
Martin, N. H. J. Chem. Educ.1998, 75, 241-243.
Martin, N. H., Burgess, S. K., Connelly, T. L., Reynolds, W. R.;
Spiro, L. D. Biochemical Education1996, 24(4), 230-231.
Experimental group used HyperChem to rotate molecules and measure bond angles
Control groupused the PocketPCs to view structures in color, but with no rotation capability
Gas Law Question
The recent proliferation* of fast, interconnectedunderutilized cpus
* over 150,000,000 pcs are sold each year!
A computing Grid is analogous to an electrical power grid. The user simply “taps” into the resource (with permission), but is usually unaware of the origin of the resource.Grid Computing
Functions can be selected from lists at the top left, dragged onto the workspace and joined.
The entire workflow can be hidden
in a single multifunction box
Submitting a Gaussian job can be as simple as selecting the input file name (from a variety of file types) and the desired output file name.
Note C & N along the Y axis, the midpoint of their bond at the origin