STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations

The repository contains inputs, outputs and workflow files of equilibrium molecular dynamics simulations of sodium chloride electrolyte systems. This repository is based on simulations discussed by Gullbrekken et al. in J. Phys. Chem. B 2023, 127, 12, 2729–2738, of which the LAMMPS input files are provided in a related Zenodo repository. We have modified their inputs to create an example of a conductivity calculation using STACIE. See README.pdf for a full technical description.