4TU.ResearchDataBrowse
cfcmc-12-4-2016.tar.bz2 (15.09 kB)
Download file

Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Download (15.09 kB)
dataset
posted on 21.04.2016, 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

History

References

Contributors

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

Publisher

TU Delft

Format

media types: application/x-bzip2

Usage metrics

Delft University of TechnologyDelft University of Technology

Categories

Keywords

Engineering thermodynamicsFree energyGibbs ensembleMolecular simulationSoftware

Licence

4TU General Terms of Use

Exports