We can see that for the methanol molecule, at least 30 trajectories are needed for convergence within the NVT-NVE scheme. In contrast, 15 trajectories are sufficient to achieve convergence with the NVE -nms variant and only 1-5 trajectories are needed with the direct NVE -eqp variant . Although later in more complicated water clusters, more trajectories will be needed for spectrum convergence, the general trend is always that the direct NVE schemes need significantly fewer trajectories than the NVT-NVE scheme to reach convergence, and the NVE -eqp variant is the more efficient variant.