Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Dataset

Description

Software illustrating the algorithms outlined in the following publication: Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble A. Poursaeidesfahani, A. Torres-Knoop, D. Dubbeldam, T.J.H. Vlugt Journal of Chemical Theory and Computation, 2016, 12, 1481-1490. http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b01230
Date made available21 Apr 2016
PublisherTU Delft - 4TU.ResearchData
Date of data production2016 -

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