Study reveals flaw in long-accepted approximation used in water simulations

A study from the Oak Ridge National Laboratory identifies flaws in a long-accepted approximation used for simulating water molecules. Researchers found that using time steps greater than 0.5 femtoseconds can lead to inaccuracies in the simulation’s dynamics and thermodynamics, affecting the equilibrium between molecular translations and rotations. This challenges the commonly used 2-femtosecond standard, indicating a need for smaller time steps to ensure accurate simulations of water molecules. For more details, visit the article here: