Metadynamics is particularly effective for studying catalytic reactions because it can efficiently explore the free energy landscape. In metadynamics, a biasing potential is constructed as a sum of Gaussian functions added along the trajectory. This biasing potential discourages the system from revisiting the same states, effectively "pushing" the system over energy barriers and allowing it to explore new regions of the phase space. The accumulated bias can then be used to reconstruct the free energy surface, providing insights into the reaction mechanisms and intermediate states.
