Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/134218
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DC Field | Value | Language |
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dc.contributor.author | Vilar, J. M. G. (José M. G.), 1972- | - |
dc.contributor.author | Rubí Capaceti, José Miguel | - |
dc.date.accessioned | 2019-05-30T14:26:34Z | - |
dc.date.available | 2019-05-30T14:26:34Z | - |
dc.date.issued | 2008-01-16 | - |
dc.identifier.issn | 0031-9007 | - |
dc.identifier.uri | http://hdl.handle.net/2445/134218 | - |
dc.description.abstract | Extensions of statistical mechanics are routinely being used to infer free energies from the work performed over single-molecule nonequilibrium trajectories. A key element of this approach is the ubiquitous expression d W / d t = ∂ H ( x , t ) / ∂ t , which connects the microscopic work W performed by a time-dependent force on the coordinate x with the corresponding Hamiltonian H ( x , t ) at time t . Here we show that this connection, as pivotal as it is, cannot be used to estimate free-energy changes. We discuss the implications of this result for single-molecule experiments and atomistic molecular simulations and point out possible avenues to overcome these limitations. | - |
dc.format.extent | 4 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Physical Society | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.100.020601 | - |
dc.relation.ispartof | Physical Review Letters, 2008, vol. 100, num. 2, p. 020601 | - |
dc.relation.uri | https://doi.org/10.1103/PhysRevLett.100.020601 | - |
dc.rights | (c) American Physical Society, 2008 | - |
dc.source | Articles publicats en revistes (Física de la Matèria Condensada) | - |
dc.subject.classification | Mecànica estadística | - |
dc.subject.classification | Molècules | - |
dc.subject.other | Statistical mechanics | - |
dc.subject.other | Molecules | - |
dc.title | Failure of the Work-Hamiltonian Connection for Free-Energy Calculations | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 604739 | - |
dc.date.updated | 2019-05-30T14:26:34Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Física de la Matèria Condensada) |
Files in This Item:
File | Description | Size | Format | |
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604739.pdf | 207.91 kB | Adobe PDF | View/Open |
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