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Short-Time Infrequent Metadynamics for Improved Kinetics Inference

Ofir Blumer, Shlomi Reuveni, and Barak Hirshberg

arXiv DOI

This repository provides example input files for the simulations reported in the above paper. In addition, the tutorial directory provides a Python file implementing the ST-iMetaD inference scheme and a tutorial jupyter notebook, as well as source data for the figures.

We note that there is an error in the labels of Figure 5c of the paper: the correct units are nanoseconds, and not microseconds as written.

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