Every directory corresponds to an individual application discussed in the paper (xxx). Individual reactions each correspond to a sub-directory, and the latter contains .log and .xyz files for the corr
These files are provided in support of the use case in a recent manuscript showing the use of the Python package GoodVibes. This data set contains Gaussian optimization and frequency calculations on
Structural motions along a reaction pathway hold the secret about how a biological macromolecule functions. If each static structure were considered as a snapshot of the protein molecule in action, a
