Choosing the Right Timestep#

The choice of timestep is crucial in molecular dynamics simulations. While a larger timestep would allow us to simulate longer total times (since total simulation time = number of steps × $\mathrm{\Delta }t$), it can lead to numerical instability. A good rule of thumb is to set the timestep to one-tenth of the period of the fastest vibration in your system. For systems containing hydrogen atoms, this typically means using timesteps of around 0.5 to 1.0 femtoseconds.