Optimum bias for fast-switching free energy calculations
arXiv:0710.1529 · doi:10.1016/j.cpc.2008.01.017
Abstract
We derive the bias function that minimizes the statistical error of free energy differences calculated in work-biased fast-switching simulations. The optimum bias function is compared to other bias functions using a particle pulled through a viscous fluid as an illustrative example. Our analysis indicates that the uncertainty in the free energy is smallest if both dominant and typical work values are sampled with high frequency.
arXiv comment6 pages, 4 figures
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- Measuring the convergence of Monte Carlo free energy calculations
- Jarzynski's equality, fluctuation theorems, and variance reduction: Mathematical analysis and numerical algorithms
- Density-Dependent Analysis of Nonequilibrium Paths Improves Free Energy Estimates
- Density-Dependent Analysis of Nonequilibrium Paths Improves Free Energy Estimates II. A Feynman-Kac Formalism