Solvated Protein Fragments (QCArchive View Formatted)
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Data curated by the QCArchive team, originally sourced from quantum-machine.org. Water-solvated protein fragments with up to 8 heavy atoms. Configurations are generated from MD, evaluated at the revPBE-D3(BJ)/def2-TZVP level of theory. Also included are fragment dimers and clusters of up to 40 water molecules. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
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Zenodo创建时间：
2019-12-19
