Incorporation of middleware and grid technologies to enhance usability in computational chemistry applications

Abstract

High performance computing, storage, visualization, and database infrastructures are increasing in complexity as research moves towards grid-based computing, often pushing breakthrough computational capabilities beyond the reach of scientists due to the time needed to harness the infrastructure. Hiding the underlying complexity of networked resources becomes essential if scientists are to utilize these resources in a time-effective manner. There are a myriad of solutions that have been proposed, ranging from underlying grid glue, to fully integrated problem solving environments. In this work, we discuss a workflow management system that is fully integrated with emerging grid standards but can be dynamically reconfigured. Through defined XML schema to describe both resources and application codes and interfaces, careful implementation with emerging grid standards and user-friendly interfaces, a "pluggable" event-driven model is created where grid-enabled services can be composed to form more elaborate pipelines of information processing, simulation, and visual analysis. © Springer-Verlag 2004.