Again, at λ = 0, increasing the timestep from 0.5 fs to 4 fs led to a substantial increase in energy drift. Specifically, for the 4/5 atoms SC case, the drift increased from 0.23 kcal/mol/ns to 14 kcal/mol/ns. In the All SC scenario, the drift increased from 0.51 kcal/mol/ns to a significantly higher value of 16 kcal/mol/ns. This marked increase in energy drift with larger timesteps highlights the critical role of timestep selection in simulations involving complex molecular transformations.