dorsal/arxiv
View SchemaSingle-ensemble nonequilibrium path-sampling estimates of free energy differences
| Authors | F. Marty Ytreberg, Daniel M. Zuckerman |
|---|---|
| Categories | |
| ArXiv ID | physics/0403093 |
| URL | https://arxiv.org/abs/physics/0403093 |
| DOI | 10.1063/1.1760511 |
Abstract
We introduce a straightforward, single-ensemble, path sampling approach to calculate free energy differences based on Jarzynski's relation. For a two-dimensional ``toy'' test system, the new (minimally optimized) method performs roughly one hundred times faster than either optimized ``traditional'' Jarzynski calculations or conventional thermodynamic integration. The simplicity of the underlying formalism suggests the approach will find broad applicability in molecular systems.
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"abstract": "We introduce a straightforward, single-ensemble, path sampling approach to\ncalculate free energy differences based on Jarzynski\u0027s relation. For a\ntwo-dimensional ``toy\u0027\u0027 test system, the new (minimally optimized) method\nperforms roughly one hundred times faster than either optimized ``traditional\u0027\u0027\nJarzynski calculations or conventional thermodynamic integration. The\nsimplicity of the underlying formalism suggests the approach will find broad\napplicability in molecular systems.",
"arxiv_id": "physics/0403093",
"authors": [
"F. Marty Ytreberg",
"Daniel M. Zuckerman"
],
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"physics.comp-ph"
],
"doi": "10.1063/1.1760511",
"title": "Single-ensemble nonequilibrium path-sampling estimates of free energy differences",
"url": "https://arxiv.org/abs/physics/0403093"
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