Replica exchange with nonequilibrium switches: Enhancing equilibrium sampling by increasing replica overlap
We describe a replica exchange strategy where trial swap configurations are generated by nonequilibrium switching simulations. By devoting simulation time to the switching simulations, one can systematically increase an effective overlap between replicas, which leads to an increased exchange accepta...
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| Published in | The Journal of chemical physics Vol. 136; no. 19; pp. 194101 - 194101-11 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Institute of Physics
21.05.2012
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| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 1089-7690 |
| DOI | 10.1063/1.4712028 |
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| Summary: | We describe a replica exchange strategy where trial swap configurations are generated by nonequilibrium switching simulations. By devoting simulation time to the switching simulations, one can systematically increase an effective overlap between replicas, which leads to an increased exchange acceptance rate and less correlated equilibrium samples. In this paper, we derive our method for a general class of stochastic dynamics, and discuss various strategies for enhancing replica overlap through novel dynamical schemes and prudent choices of switching protocols. We then demonstrate our method on a model system of alanine dipeptide in implicit solvent, characterizing decreases in data correlations and gains in sampling efficiency. |
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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 0021-9606 1089-7690 1089-7690 |
| DOI: | 10.1063/1.4712028 |