Replica exchange with nonequilibrium switches.
basic_science · Level V
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- Record sourced from PubMed, PMID 19592512.
- Also identified by DOI 10.1073/pnas.0900406106 and PMC identifier 2718341.
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Abstract
We introduce a replica exchange (parallel tempering) method in which attempted configuration swaps are generated using nonequilibrium work simulations. By effectively increasing phase space overlap, this approach mitigates the need for many replicas. We illustrate our method by using a model system and show that it is able to achieve the computational efficiency of ordinary replica exchange, using fewer replicas.
Medical subject headings
- Algorithms
- Computer Simulation
- Models, Chemical