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

2007/03/07 by Wolfgang Lechner, Christoph Dellago
Decision Sciences · Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Heat Transfer and Optimization #Probabilistic and Robust Engineering Design #cond-mat.stat-mech

paper · pdf · doi:10.1088/1742-5468/2007/04/p04001

published as J. Stat. Mech. (2007) P04001

arxiv created 2007/03/07 · openalex publication_date 2007/04/02 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

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 with large statistical errors, particularly for systems driven strongly away from equilibrium. Recently, several approaches have been suggested for reducing these errors. In this paper we study the efficiency of these methods using two models for which analytical solutions exist.

Citations