QTNANO - Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields - Journal of Molecular Liquids 428 (2025) 127496

This repository contains the primary LAMMPS and FFTOOLS input and output files used in the molecular dynamics simulations, including the force field parameters, molecular dynamics protocols, and the equilibrated box structure. It also includes ORCA input and output files related to the dihedrall parameters fitting, as well as the raw metadata used for the figures in the associated manuscript "Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields" (DOI:10.1016/j.molliq.2025.127496). All files and the overall organization of the repository were prepared by Dr. Tuanan C. Lourenço ([email protected]).