In MD simulations, the timestep, which denotes the discrete interval between successive integration steps, constitutes a pivotal parameter that significantly impacts both the precision and efficiency of the simulation. Although longer timesteps have the potential to facilitate prolonged simulation durations and decrease computational expenses, they are accompanied by numerous disadvantages. Extended timesteps may induce discretization errors and infringe upon the principles of energy conservation, which can lead to instability in simulations or yield unreliable outcomes; additionally, they may result in inaccuracies when attempting to capture high-frequency motions within the system, particularly those involving hydrogen atoms. The necessity to adequately sample the most rapid vibrations within the system typically necessitates timesteps on the order of 1-2 femtoseconds to ensure stability. Ultimately, the selection of timestep in MD simulations necessitates meticulous deliberation regarding the trade-offs between computational efficiency and accuracy, with the inherent risks associated with long timesteps underscoring the imperative for comprehensive validation of results. In light of these constraints, a timestep of 1-2 fs is conventionally employed. To accurately represent high-frequency vibrations, such as those linked to hydrogen bonds (which occur on the femtosecond timescale), a timestep of 1 fs or less is customarily adopted. The overall duration of the simulation is directly correlated with the selected timestep, thereby exerting a substantial influence on computational expenditure.