CCES Unicamp

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



Related posts

Prof. Claudia Bauzer Medeiros presents a talk on eScience and experiment reproducibility at Texas A&M University


The OpenMP Cluster Programming Model

cces cces

Mechanical Properties of Protomene: A Molecular Dynamics Investigation

cces cces
WP Twitter Auto Publish Powered By :