To address the issues mentioned above, we implemented two major modifications to our previous parametrization approach . First, to improve numerical stability, the individual fragments were reparametrized using Swarm-CG, restricting the maximum value for the angle force constants to 350 kJ mol -1 rad -2 . For further details about the reparametrization, please refer to Section S1 of the Supporting Information. As will be demonstrated later, this modification effectively reduces high-frequency components in the vibrational power spectra of the fragments, indicating a reduction in high force gradients. This, in turn, enabled the use of a time step of 20 fs for the integration of the equations of motion for the SOM systems.