Datasets for tutorials of MDRefine Python package

Datasets for tutorials of MDRefine Python package.

See https://github.com/bussilab/MDRefine and https://pypi.org/project/MDRefine/.

These datasets are derived from the analysis of some Molecular Dynamics (MD) simulations, as described in the jupyter notebooks load_data_alchemical.ipynb (for DATA_alchemical, corresponding to methylated RNA systems) and load_data_oligomers.ipynb (for DATA, corresponding to RNA oligomers) in the GitHub directory.

They can be used to run the Tutorial*.ipynb notebooks in the GitHub directory, which show some examples of refinement of molecular systems as described in the corresponding paper "MDRefine: a Python package for refining Molecular Dynamics trajectories with experimental data".