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