UNICORE: uniform access to supercomputing as an element of electronic commerce
Future Generation Computer Systems - Special issue on metacomputing
The globus project: a status report
Future Generation Computer Systems - Special issue on metacomputing
The distributed ASCI Supercomputer project
ACM SIGOPS Operating Systems Review
GridLab: a grid application toolkit and testbed
Future Generation Computer Systems - Grid computing: Towards a new computing infrastructure
EUROGRID: European computational grid testbed
Journal of Parallel and Distributed Computing - Special issue on computational grids
From Sandbox to Playground: Dynamic Virtual Environments in the Grid
GRID '04 Proceedings of the 5th IEEE/ACM International Workshop on Grid Computing
Future Generation Computer Systems
Application of grid computing to parameter sweeps and optimizations in molecular modeling
Future Generation Computer Systems
Virtual workspaces in the grid
Euro-Par'05 Proceedings of the 11th international Euro-Par conference on Parallel Processing
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Grid computing is a promising technology for computational chemistry, due to the large volume of calculations involved in appplications such as molecular modeling, thermochemistry and other types of systematic studies. Difficulties in using computational chemistry codes in grid environments arise, however, from the fact that the application software is complex, requiring substantial effort to be installed on different platforms. Morever, these codes depend upon task–dependent sets of data files to be present at the execution nodes. Aiming to improve the usability of different quantum chemistry codes in the distributed, heterogeneous environments found in computational grids, we describe a framework capable of handling the execution of different codes on different platforms. This framework can be divided into three independent parts, one dealing with the mapping of a calculation to a set of codes and the construction of execution environments, one dealing with the management of grid resources, and one that takes care of the heterogeneity of the environment. The suitability of this framework to tackle typical quantum chemistry calculations is discussed and illustrated by a model application.