Allocation strategies for utilization of space-shared resources in Bag of Tasks grids
Future Generation Computer Systems
Fractional factorial design for parameter sweep experiments using Nimrod/E
Scientific Programming - Large-Scale Programming Tools and Environments
Nimrod/K: towards massively parallel dynamic grid workflows
Proceedings of the 2008 ACM/IEEE conference on Supercomputing
Provide Virtual Distributed Environments for Grid computing on demand
Advances in Engineering Software
Application Framework for Computational Chemistry AFCC Applied to New Drug Discovery
International Journal of Grid and High Performance Computing
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In science and engineering in general and in computational chemistry in particular, parameter sweeps and optimizations are of high importance. Such parametric modeling jobs are embarrassingly parallel and thus well suited for grid computing. The Nimrod toolkit significantly simplifies the utilization of computational grids for this kind of research by hiding the complex grid middleware, automating job distribution, and providing easy-to-use user interfaces. Here, we present examples for the usage of Nimrod in molecular modeling. In detail, we discuss the parameterization of a group difference pseudopotential (GDP). Other applications are protein-ligand docking and a high-throughput workflow infrastructure for computational chemistry.