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FluidFreeEnergyforLAMMPS: Nonequilibrium Free-Energy Calculations of Fluids using LAMMPS

Scripts that allows to perform nonequilibrium free-energy calculations of fluid-phase systems using LAMMPS code. Details about the code implementation, capabilities and obtained results with these methods will be found in:

“Nonequilibrium Free-Energy Calculations of Fluids using LAMMPS”
Rodolfo Paula Leite, Maurice de Koning
Computational Material Science 159, 316-326 (2019)
DOI: 10.1016/j.commatsci.2018.12.029

https://github.com/plrodolfo/FluidFreeEnergyforLAMMPS

 

 

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