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

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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.

Study reveals flaw in long-accepted approximation used in water simulations retrieved 7 May 2024 from https://phys.org/news/2024-05-reveals-flaw-approximation-simulations.html

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