Supplementary Material
for
"Management of Web and Associated Grid
Technologies for
Quantum Chemistry Computation"
ICCS 03 Proceedings
Kim K. Baldridge
and
Jerry P. Greenberg
Abstract. We present a description of our ongoing efforts to utilize the
services provided over the World Wide Web to advance the field of
computational quantum chemistry utilized for detailed study of the
electronic structure and properties of molecular systems, as well as the
dissemination of results both for research and education. There are
several facets of these efforts: (1) development of a computational chemistry
web portal (2) development of an XML schema based on output data of
electronic structure software, and (3) development of database and associated
query tools that will serve as a basis for storage, retrieval, and
manipulation of QM data in uniquely new ways. These efforts are distinctly
coupled together through our creation of a "workflow" of web services, using
grid resources.
(1) Click here
to view our current GAMESS
XML Schema (gamess.xsd)
(2) Click here
to see an example XML document produced by GAMESS (exam01.inp).
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