I wanted to ask what the difference is between AWH and Metadynamics. My understanding is that both involve applying a bias to flatten out the energy landscape over the course of the simulation, forcing the molecule to escape local minima and explore new conformations, but I don’t understand what information one provides that the other doesn’t.
These methods are conceptually very similar and provide very similar information. AWH has some advantages, like initial exponential convergence and a target distribution such that one can easily monitor convergence. And when using GROMACS, AWH and the pull code are fully integrated and always provide optimal performance.