After the 6th equilibration run, an NPT production run was performed without restraints for 50 ns and 2 fs timestep using the Nosé-Hoover thermostat and Parrinello-Rahman barostat and the default leap-frog algorithm for integrating Newton's equations of motion. Subsequently, an NVT production run, starting from the last configuration of the NPT trajectory, was performed for 50 ns and 2 fs timestep using the Nosé-Hoover thermostat. In order to prepare for MiMiC-QM/MM MD, a further NVT run for 25 ns and 1 fs timestep was conducted, where rigid holonomic constraints on covalent bonds involving hydrogen atoms were removed, while SETTLE 36 constraints in rigid TIP3P water were maintained.