Repository for 'Deep learning path-like collective variable for enhanced sampling molecular dynamics'
Content:
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DeepLNE class with example usage
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Tutorial for training DeepLNE and use it as a biased CV (Particle in Muller-Brown potential)
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All scripts to produce the figures of main text and SI.
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All analysis scripts needed to reproduce results published in this study.
COLVAR and MD trajectories for the systems studied are available at https://zenodo.org/records/10579657 and should be replaced with the 'raw_data' directory for successful execution of the jupyter notebooks provided.