Data:

64 starting points are indexed (p,q) in a grid in the full RMSD/3-10Helix RMSD space in the files /Trajs/s0pi0q/.
In each of these files are 15 .xtc files each containing a 30 ns trajectory launched from the same starting point.
2 Additional trajectories are contained in a similar fashion in the folder /TrajsHelix with the starting points from 
a grid in 3-10 Helix RMSD/alpha helix RMSD space.


MD parameters:
Gromacs Molecular dynamics parameters, topology files, index files, force field files,
and a starting .gro file are included in /MDP_Files.

Python files:

Functions for carrying out the DGA calculations and TPT estimators are contained in /Python/DGA.py.
An example jupyter notebook is provided as well which runs the DGA and TPT estimators on the featurized trajectories
and CVs contained in /Featurized_Trajectories.