MD dataset of Ionic Liquid and LiTFSI mixture

Dataset Description The dataset comprises molecular dynamics (MD) simulation files generated using GROMACS 2018.8. The simulations employed the General Amber Force Field (GAFF) for ionic liquids and the Merz force field for metal ions. A total of 220 system files are included, corresponding to mixtures of LiTFSI with the sampled 200 ionic liquids. Each folder is named according to the index ranking of the excel file. The dataset files are organized as follows: 1. Component Topology Files (.itp) These files define the topology for individual system components and were created using sobtop. 2. System Topology File (system.top) This file consolidates the topology details of the entire system, specifying its overall composition. 3. Production Simulation Files • prod_NVT.mdp: Defines the production simulation parameters. • prod_NVT.gro: Contains the final snapshot of the system post-simulation. • prod_NVT.xtc: Stores the trajectory file detailing the system’s time-dependent behavior. • prod_NVT.tpr: A comprehensive file encapsulating topology, simulation parameters, and initial structure. 4. System Metadata (system.xlsx) A spreadsheet summarizing the system composition, simulation temperature, duration, and other relevant metadata. 5. Index File (index.ndx) A file providing indexing for specific groups within the system, facilitating analysis during post-processing.