QMView and GAMESS: Integration into the World Wide Computational Grid

Abstract

High performance computing, storage, visualization, and database infrastructures are increasing geometrically in complexity as scientists move towards grid-based computing. While this is natural, it has the effect of pushing computational capabilities beyond the reach of scientists because of the time needed to harness the infrastructure. Hiding the complexity of networked resources becomes essential if scientists are to utilize them effectively. In this work, we describe our efforts to integrate various computational chemistry components into a scientific computing environment. We briefly describe improvements we have made to individual components of the chemistry environment as well as future directions, followed by a more in-depth discussion of our strategy for integration into a grid workflow environment based on web services, which enables access to remote resources while shielding users from the complexities of the grid infrastructures. A preliminary schema for storing data obtained from computational chemistry calculations is also described.