Data Set "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"
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资源简介：
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
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Zenodo创建时间：
2023-03-28
