Datasets for tutorials of MDRefine Python package
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https://zenodo.org/record/14956458
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资源简介：
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".
创建时间：
2025-03-02
