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README

A probabilistic framework for visualizing "most reactive pathways" in molecular trajectories. Provided is a test example for a RNA hairpin molecule at 410 K 8M aq. urea solution.

Usage

python unfolding_path.py 410-recenter-solute.dcd rna.pdb 410_solute.pkl

Installing dependencies

pip install -r requirements.txt

Download all the relavent input data from the below link and place the files in the same working directory as unfolding_path.py:

https://drive.google.com/drive/folders/1g6FsoDIuS-WFc24rWXhk8xFiKqRGHc4Z?usp=sharing

About

J. Chem. Theory Comput. 2018, 14, 7, 3365-3380

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