Published August 26, 2022 | Version v3
Dataset Open

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

Authors/Creators

  • 1. TU Braunschweig

Description

Data set accompanying the publication "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"

This dataset contains:

- PDB files of all structures used as test cases

- PyADF scripts for running MFCC-MBE(2) calculations

- Jupyter notebook for generating plots including raw numerical data

- Total energies (in a.u.) for the different test cases

Files

dataset-zenodo-v3.zip

Files (20.3 MB)

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