Data Set "Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification"
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下载链接：
https://zenodo.org/record/5618057
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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
创建时间：
2021-10-31
