Raw trajectories and simulation scripts for sub-nanometer water in carbon nanotubes (molecular dynamics)

Raw production trajectories and complete simulation scripts for the manuscript "Hydrogen-bond network pinning governs freezing suppression and ion caging in sub-nanometer carbon nanotube channels". This deposit contains two archives: 1. Simulation_Scripts_Subnanometre_Water_Channels.zip — all LAMMPS and GROMACS input decks, force-field parameters, system builders and analysis scripts, together with a reproduction guide (README_reproduction_guide.md) that maps every script and run command to the figures and quantitative statements of the manuscript. 2. Raw_Trajectories_Subnanometre_Water_Channels.zip — the 80 raw production trajectories analysed for the manuscript: LAMMPS dump files (atom-style, unwrapped coordinates) for the 0.63, 0.78, 0.86 and 0.94 nm carbon nanotubes, the bulk SPC/E reference, stepwise freezing scans from 298 K to 160 K (with >= 50 ns extensions at 180 and 160 K), single- and multi-ion transport ensembles, water-model comparisons (TIP4P/2005, TIP4P/Ice), and GROMACS cross-validation runs (xtc/edr/cpt formats). A README_trajectories.md lists the directory layout, file formats and units. All molecular dynamics simulations were performed with LAMMPS and GROMACS 2023.3 under the SPC/E water model (plus TIP4P/2005 and TIP4P/Ice cross-checks), with carbon nanotubes kept rigid. See the README files inside each archive for runcommands and the script-to-trajectory correspondence.