GROMACS input files for molecular dynamics simulations of LiFSI/DMC electrolytes (1.1–10.11 m)
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资源简介：
This repository contains input files for GROMACS molecular dynamics simulations of LiFSI/DMC electrolytes from 1.1 molality to 10.11 molality concentrations. Forcefield_parameters.zip .itp files — force field parameter files starting_structure.zip .gro files — simulation coordinate/structure files, including box size topology_files .top files — topology files describing the simulation setup, including number of ions and solvent molecules mdp_files.zip .mdp files — parameters for the NPT and NVT run
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Zenodo创建时间：
2026-06-28
