Free Energy Calculations with Reduced Potential Cutoff Radii
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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.
Journal of Chemical Theory and Computation
Thermodynamics and Statistical Physics
Chemical Thermodynamics and Energetics