Studying protein folding on the Grid: experiences using CHARMM on NPACI resources under Legion

-- One of the benefits 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 a grid operating system, Legion. High-performance applications can take advantage of grid resources if the grid operating system provides both low-level functionality as well as high-level services. We describe in detail 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 ...

• Type: Journal
• Year: 2004
• Where: CONCURRENCY
• Authors: Anand Natrajan, Michael Crowley, Nancy Wilkins-Diehr, Marty A. Humphrey, Anthony D. Fox, Andrew S. Grimshaw, Charles L. Brooks III
• Keywords: CONCURRENCY 2004, Grid, Grid Operating, Operating System