Studying protein folding on the Grid: Experiences using CHARMM on NPACI resources under legion

Abstract

One benefit of a computational Grid is the ability to run high-performance applications over distributed resources simply and securely. We demonstrated this benefit with an experiment in which we studied the protein-folding process with the CHARMM molecular simulation package over a Grid managed by Legion, a Grid operating system. High-performance applications can take advantage of Grid resources if the Grid operating system provides both low-level functionally as well as high-level services. We describe the nature of services provided by Legion for high-performance applications. Our experiences indicate that human factors continue to play a crucial role in the configuration of Grid resources, underlying resources can be problematic, Grid services must tolerate underlying problems or inform the user, and high-level services must continue to evolve to meet user requirements. Our experiment not only helped a scientist perform an important study, but also showed the viability of an integrated approach such as Legion's for managing a Grid. Copyright © 2004 John Wiley & Sons, Ltd.