Dataset for "Modeling 129Xe NMR chemical shift sensitivity in carbon nanotube systems"

This dataset supports the publication "Modeling 129Xe NMR chemical shift sensitivity in carbon nanotube systems." It contains the sampled potentials, scripts, and simulation data required to reproduce and extend the results presented in the article. The "potentials" folder and each of the compressed folders in "simulations" contain their own README with details about the folder structure and the included files.

The "potentials" folder contains the sampled potential files, the full potentials covering a chiral pitch of at least 8.5 Å (used to obtain the main results), and scripts for interpolating potentials to accelerate Monte Carlo (MC) simulations.

The "simulations" folder provides all necessary inputs and scripts for running both Monte Carlo (MC) and molecular dynamics (MD) simulations. Outputs are also included for the one-Xenon simulations.