In a groundbreaking revelation that could shake up the scientific community, researchers from the Oak Ridge National Laboratory (ORNL) have confirmed that a widely used method in molecular dynamics simulations may be causing significant inaccuracies in water simulations.

The team's findings, recently published in *Chemical Science*, clarify that the standard practice of using a 2 femtosecond time step—essentially, the pace at which simulations are analyzed—might be fundamentally flawed. Their earlier research stirred the pot, but this new study takes it even further, revealing that the potential for error is far worse than previously thought.

Co-author Dilip Asthagiri, a prominent computational biomedical scientist at ORNL, expressed his surprise, stating, "I was hoping the effects would be minimal, but the deviations are significant." He emphasizes the pressing need to leverage decades of research to achieve a more precise statistical understanding of water for better simulation outcomes.

The Consequences of Inaccurate Simulations