Data Set "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis"
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This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany) It contains the following files: - PDB files of the reactant and product starting structure - modified AMBER95 force field file - AMS fragment files for the ligands and ions - AMS input files for all geometry optimizations and single point calculations
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Zenodo创建时间：
2023-03-20
