Personal repository for making molecular dynamics datasets for butane.

Needed libraries (will add version specifity later):

Recent Additions:

• Openmm scripts for getting data at high temperature, and for metadynamics (see `scripts/')
• .npz files for high temp and metadynamics datasets

For running 'script/main.ipynb' to show the collected numpy data on butane:

• NumPy
• Pyplot

For running 'script/butane_openmm.ipynb' to mess with the butane data generation in openmm, the additional libraries are needed:

• MDTraj
• OpenMM
• tqdm

Most of the openmm code is adapted from the FastMBAR example for computing the potential of mean force for butane.