Free Energy Calculations with Reduced Potential Cutoff Radii

• Published in: Journal of chemical theory and computation Vol. 9; no. 4; pp. 2083 - 2089
• Main Authors: Davie, Stuart J, Reid, James C, Searles, Debra J
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 09-04-2013
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct300953u

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.