Optimal estimates of free energies from multi-state nonequilibrium work data
arXiv:cond-mat/0603298 · doi:10.1103/PhysRevLett.96.100602
Abstract
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation theorem. The maximum likelihood formulation properly reweights all pathways contributing to a free energy difference, and is directly applicable to simulations and experiments. We demonstrate dramatic gains in efficiency by combining the analysis with parallel tempering simulations for alchemical mutations of model amino acids.
4 pages; to appear in Phys Rev Lett
Cited by in corpus (5)
- Optimal protocols for minimal work processes in underdamped stochastic thermodynamics
- The length of time's arrow
- Optimized free energies from bidirectional single-molecule force spectroscopy
- Bayesian estimates of free energies from nonequilibrium work data in the presence of instrument noise
- Nonequilibrium fluctuations in small systems: From physics to biology