Data Set "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"

<p>Data set accompanying the publication &quot;A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions&quot;</p> <p>This dataset contains:</p> <p>- PDB files of all structures used as test cases</p> <p>- PyADF scripts for running MFCC-MBE(2) calculations</p> <p>- Jupyter notebook for generating plots including raw numerical data</p> <p>- Total energies (in a.u.) for the different test cases</p>