Data Set "Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification"
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资源简介：
Data set accompanying the publication "Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification" This dataset contains: - 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：
2021-10-30
