Free Energy Calculations with Reduced Potential Cutoff Radii

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Davie, Stuart
Reid, James
Bernhardt, Debra
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2013
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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.

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Journal of Chemical Theory and Computation

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9

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4

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Thermodynamics and statistical physics

Chemical thermodynamics and energetics

Theoretical and computational chemistry

Biochemistry and cell biology

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