Free Energy Calculations with Reduced Potential Cutoff Radii

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• 作者：Stuart J. Davie ; James C. Reid ; Debra J. Searles
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：April 9, 2013
• 年：2013
• 卷：9
• 期：4
• 页码：2083-2089
• 全文大小：342K
• 年卷期：v.9,no.4(April 9, 2013)
• ISSN：1549-9626

文摘

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.