Optimum bias for fast-switching free energy calculations

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.

6 pages, 4 figures

References in corpus (3)

• Rare events and the convergence of exponentially averaged work values
• On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations
• Single molecule pulling with large time steps

Cited by in corpus (2)

• A characteristic of Bennett's acceptance ratio method
• Density-Dependent Analysis of Nonequilibrium Paths Improves Free Energy Estimates