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Open access Aug 2026

MDTransport: A Modular, Open-Source, Extensible Python Tool for Computing Transport Properties from GROMACS and LAMMPS Simulations

Discovering novel materials for energy-efficient separations, electrochemical reactions, and energy storage requires characterization of thermophysical properties such as diffusivity and ionic conductivity. Over the past several decades, molecular dynamics (MD) simulations have been playing an important role for predic...

A. Verma, Amey S. Thorat, Jindal K. Shah · 1 citation

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