Data Set "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions"
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下载链接：
https://zenodo.org/record/7026243
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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
创建时间：
2023-03-28
