Optimum bias for fast-switching free energy calculations

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 function 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.

• Type: Journal
• Year: 2008
• Where: CPHYSICS
• Authors: Harald Oberhofer, Christoph Dellago
• Keywords: Bias, CPHYSICS 2008, Free Energy, Optimum Bias Function