Skip to main content
. Author manuscript; available in PMC: 2023 Apr 12.
Published in final edited form as: J Chem Theory Comput. 2022 Feb 28;18(4):2530–2542. doi: 10.1021/acs.jctc.1c00714

Figure 6:

Figure 6:

The charge covariance matrices at the DFTB3/MM level for the reactant, transition state and product bins (see Table 1) for the M5+D3 model. Grid spacing highlights the residues in different QM selection choices in the QM/MM models.