title: Free Energy Calculations with Reduced Potential Cutoff Radii.
abstract: The Jarzynski Equality, the Crooks Fluctuation Theorem, and the Maximum Likelihood Estimator use a nonequilibrium approach for the determination of free energy differences due to a change in the state of a system. Here, this approach is used in combination with a novel transformation algorithm to increase computational efficiency in simulations with interacting particles, without losing accuracy. The algorithm is shown to work well for a Lennard-Jones fluid undergoing a change in density over three very different density ranges, and for the systems considered the algorithm demonstrates computational savings of up to approximately 90%. The results obtained directly from the Jarzynski Equality and from the Maximum Likelihood Estimator are also compared.
authors.affiliation: Queensland Micro- and Nanotechnology Centre and School of Biomolecular and Physical Sciences, Griffith University, Brisbane, Queensland 4111, Australia.
authors.forename: Stuart J
authors.initials: SJ
authors.lastname: Davie
authors.affiliation: Queensland Micro- and Nanotechnology Centre and School of Biomolecular and Physical Sciences, Griffith University, Brisbane, Queensland 4111, Australia.|Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland 4072, Australia.
authors.forename: James C
authors.initials: JC
authors.lastname: Reid
authors.affiliation: Queensland Micro- and Nanotechnology Centre and School of Biomolecular and Physical Sciences, Griffith University, Brisbane, Queensland 4111, Australia.|Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland 4072, Australia.|School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland 4072, Australia.
authors.forename: Debra J
authors.initials: DJ
authors.lastname: Searles