On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations

TL;DR

This paper evaluates the efficiency of various path sampling methods for calculating free energy differences from non-equilibrium simulations, highlighting their performance and limitations through analytical models.

Contribution

It provides a comparative analysis of recent error-reduction techniques in path sampling for free energy calculations using analytical models.

Findings

Some methods significantly reduce statistical errors.

Efficiency varies depending on system driving strength.

Analytical models help benchmark method performance.

Abstract

According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical errors, particularly for systems driven strongly away from equilibrium. Recently, several approaches have been suggested to reduce these errors. In this paper we study the efficiency of these methods using two models for which analytical solutions exist.