TY - DATA
T1 - Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
PY - 2016/04/21
AU - Thijs Vlugt
UR - https://data.4tu.nl/articles/dataset/Direct_Free_Energy_Calculation_in_the_Continuous_Fractional_Component_Gibbs_Ensemble/12680945/1
DO - 10.4121/uuid:14e501bc-2408-41bc-90d5-5f4588604849
KW - Engineering thermodynamics
KW - Free energy
KW - Gibbs ensemble
KW - Molecular simulation
KW - Software
N2 - 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
ER -