Data Set "Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification"

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