Efficient Large-Scale Replica-Exchange Simulations on Distributed Production Infrastructure
Replica-Exchange (RE) methods represent a class of algorithms that involve a large number of loosely-coupled ensembles and are used to understand physical phenomena -- ranging from protein folding dynamics to binding affinity calculations. We develop a framework for RE that supports different replic...
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| Format: | Others |
| Language: | en |
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LSU
2011
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| Online Access: | http://etd.lsu.edu/docs/available/etd-04282011-135154/ |