The set of benchmark systems consist of two solute-solvent systems and two protein systems. They were chosen to represent a diverse composition and broad range of sizes for the QM and MM systems making it possible to explore the scaling behaviour of several combinations of QM and MM systems. The solute-solvent systems include n-butanol solvated in acetone solution (Fig. ) and N-(6-methoxyquinolyl) acetoethyl ester (MQAE) in a water solution (Fig. ). The protein systems consist of a zinc-binding GB1 mutant (Fig. ) and a chloride ion channel (ClC-ec1) embedded in a lipid bilayer (Fig. ). Initial structures for the butanol in acetone and GB1 systems were taken from Ref. 1. Both BO-MD and CP-MD were investigated in the benchmarks. We also compared the performance of the MiMiCbased QM/MM to the existing QM/MM implementation in CPMD. We used a time step of 20 au (∼ 0.48 fs) for BO-MD and 5 au (∼ 0.12 fs) for CP-MD. Scaling of the MiMiC-based QM/MM is reported with respect to the amount of cores allocated for CPMD. In these benchmarks it was not necessary to allocate more than one compute node to GROMACS.