Researchers Confirm Method Used in Water Simulations Can Cause Errors
Saturday, July 12, 2025 - 14:31
A team of researchers at Oak Ridge National Laboratory has published a new study in the Royal Society of Chemistry's journal Chemical Science that shows how using the "standard" 2 (or more) femtosecond time step -- the time interval at which computer simulations are analyzed -- can lead to errors in molecular dynamics simulations involving water.