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Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

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posted on 2016-04-21, 00:00 authored by Thijs VlugtThijs Vlugt
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

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TU Delft, Faculty of Mechanical, Maritime and Materials Engineering: Process and Energy

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TU Delft

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media types: application/x-bzip2

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Delft University of TechnologyDelft University of Technology

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Engineering thermodynamicsFree energyGibbs ensembleMolecular simulationSoftware

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