Replica exchange with nonequilibrium switches.
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ABSTRACT:
SUBMITTER: Ballard AJ
PROVIDER: S-EPMC2718341 | biostudies-other | 2009 Jul
REPOSITORIES: biostudies-other
Publications
Replica exchange with nonequilibrium switches.
Ballard Andrew J AJ Jarzynski Christopher C
Proceedings of the National Academy of Sciences of the United States of America 20090710 30
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. ...[more]
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