together give the length of the trajectory. The step size should be chosen so as to make it large enough to only extract statistically uncorrelated snapshots. In some cases, it would also be important to choose the smallest possible step size while still adhering to the aforementioned criterion, to reduce the simulation time, e.g., for computationally expensive QM/MM MD simulations. Here, we are using classical MD simulations that are comparatively low in computational cost.