The robustness of the implementation was verified through constant energy simulations that exhibited good conservation of energy. The QM/MM implementation features a generalized version of the electrostatic coupling scheme by Laio et al. which approximates long-range QM-MM interactions through a multipole expansion of the electrostatic potential originating from the QM subsystem. We showed that this scheme can substantially reduce the computational cost associated with the electrostatic QM-MM interactions without losing accuracy compared to an exact treatment. At the same time, the parallel performance was improved