Study reveals flaw in long-accepted approximation used in water simulations Computational scientists at the Department of Energy's Oak Ridge National Laboratory have published a study in the Journal of Chemical Theory and Computation that questions a long-accepted factor in simulating the molecular dynamics of water: the 2-femtosecond (one quadrillionth of a second) time step. The femtosecond is a timescale used by scientists to measure the ultrafast processes of atoms and molecules.
https://phys.org/news/2024-05-....reveals-flaw-approxi