DatasetDirect Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

?titleDirect Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
?creatororcidVlugt, T.J.H. (Thijs)
?contributorTU Delft, Faculty of Mechanical, Maritime and Materials Engineering: Process and Energy
?date accepted2016-04-21
?date created2016
?date published2016
?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
?languageen
?publisherTU Delft
?subjectEngineering thermodynamics ● Free energy ● Gibbs ensemble ● Molecular simulation ● Software
? ▲ in collection
?related publicationnew windowDirect Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble (Journal of Chemical Theory and Computation, 2016)
DATA
cfcmc-12-4-2016.tar.bz2 (application/x-bzip2)
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