Input files for molecular dynamics simulations of various ternary mixtures of lithium bis(trifluoromethylsulfonyl)imide, triglyme and water under varying temperature

This dataset contains molecular dynamics (MD) simulation data associated with the publication:“Tuning Structure and Transport Properties in Triglyme-Based Solvate Ionic Liquids via Controlled Water Addition”. This directory contains input files for MD simulations of an equimolar mixture of $\mathrm{[Li][NTf_2]}$ and triglyme (G3), as well as systems that include various additional amounts of water. All simulations were performed using GROMACS 2019.6. Simulation parameters that differ from GROMACS defaults are provided in the corresponding "SIMXX.mdp" files. For a complete list of parameters used during production runs, see "sim1out.mdp". The initial configurations are stored in "START.gro", and the associated force-field definitions can be found in "topol.top". Naming conventions follow those outlined in the GROMACS 2019.6 manual. The systems are labelled according to the molar ratios of their components. The folders "1_1_0" and "1_1_1" for example correspond to mixtures of $\mathrm{[Li][NTf_2]:G3:H_2O}$ with ratios 1:1:0 and 1:1:1, respectively. Within each system folder: "sim_303K/" contains the input files for production runs performed in cubic simulation boxes at 303 K. "orthoboxy_303K/" contains input files for simulations at 303 K using the *OrthoBoXY* method, employing an orthorhombic unit cell with \[ L_z/L_x = L_z/L_y \approx 2.7933596497. \] Other simulations follow the same directory structure and naming logic.