What is the Role of Umbrella Sampling in Catalysis?
Umbrella sampling is another powerful technique for studying catalytic processes. By dividing the reaction coordinate into overlapping windows and applying a biased potential to each window, researchers can sample each region more efficiently. The data from these biased simulations are then combined using techniques like the weighted histogram analysis method (WHAM) to produce a continuous free energy profile. This profile can reveal the relative stability of different states and the height of energy barriers, offering valuable information about the catalytic cycle.
