This directory contains the files used to analyse the FEREBUS stopping criteria parameters. The inputs directory contains the training and validation sets for the C1 atom of glycine taken from the following: https://doi.org/10.1002/jcc.27006. The outputs directory contains the configuration files for each stopping criteria parameter combination. To run each test, a symmlink to the training set can be created and FEREBUS can be ran with the following:
./ferebus > ferebus.log