The extensible computational chemistry environment: a problem solving environment for high performance theoretical chemistry

Authors:
Gary Black;Karen Schuchardt;Debbie Gracio;Bruce Palmer
Affiliations:
Pacific Northwest National Laboratory, Richland, Washington;Pacific Northwest National Laboratory, Richland, Washington;Pacific Northwest National Laboratory, Richland, Washington;Pacific Northwest National Laboratory, Richland, Washington
Venue:
ICCS'03 Proceedings of the 2003 international conference on Computational science
Year:
2003

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Abstract

The Extensible Computational Chemistry Environment (Ecce) is a suite of distributed applications that are integrated as a comprehensive problem solving environment for computational chemistry. Ecce provides scientists with an easily used graphical user interface to the tasks of setting up complex molecular modeling calculations, distributed use of high performance computers, and scientific visualization and analysis. Ecce's flexible, standards-based architecture is an extensible framework that represents a significant milestone in production systems, both in the field of computational chemistry and problem solving environment research. Its base problem solving architecture components and concepts are applicable to problem solving environments beyond the computational chemistry domain.