Can Molecular Dynamics (MD) Simulations Provide Accurate Results?
MD simulations are valuable for studying the dynamic behavior of catalytic systems over time. The accuracy of MD depends on the quality of the force fields used to model interatomic interactions. While classical MD can offer insights into large systems over long timescales, its accuracy is limited by the approximations inherent in the force fields. Ab initio MD methods, which calculate forces on-the-fly using quantum mechanical calculations, provide higher accuracy but are computationally more expensive.
