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Download fileDirect Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
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