Nonequilibrium work relations for systems subject to mechanical and thermal changes.
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Summary
Generalized forms of the Crooks fluctuation theorem are derived for non-Hamiltonian and Hamiltonian systems subject to both mechanical and thermal changes and extended to other related work theorems is straightforward.
- Type
- article
- Published
- 2009-02-02
- Cited by
- 15
- References
- 39
- OpenAlex
- https://openalex.org/W19206953
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:23384626
Keywords
Medicine, Humanities, Philosophy
References
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- Path-ensemble averages in systems driven far from equilibrium
- A temperature-extended Jarzynski relation: application to the numerical calculation of surface tension
- Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach
- Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations.
- Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial
Cited by
- ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level
- Annealed importance sampling with constant cooling rate.
- Nonequilibrium thermodynamics and fluctuation relations for small systems
- Path-breaking schemes for nonequilibrium free energy calculations.
- Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations.
- Looking for some free energy? Call JEFREE (…)
- Modulated two-level system: exact work statistics.
- Toward quantitative estimates of binding affinities for protein–ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route
- Local Sampling in Steered Monte Carlo Simulations Decreases Dissipation and Enhances Free Energy Estimates via Nonequilibrium Work Theorems.
- Nonequilibrium Candidate Monte Carlo Simulations with Configurational Freezing Schemes.
- Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights.
- Nonequilibrium work theorems applied to transitions between configurational domains
- Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states.
- Nonequilibrium Control of Thermal and Mechanical Changes in a Levitated System.
- Free-energy estimates from nonequilibrium trajectories under varying-temperature protocols.
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