What are Some Common Enhanced Sampling Techniques?
Several enhanced sampling techniques have been developed to address the challenges in catalytic studies. Some of the most commonly used methods include:
1. Metadynamics: This method adds a history-dependent biasing potential to the system to discourage it from revisiting previously explored states, thereby accelerating the sampling of rare events.
2. Umbrella Sampling: This technique involves the use of a series of biased simulations to cover different regions of the phase space, which can then be combined to produce a free energy profile.
3. Replica Exchange Molecular Dynamics (REMD): This method involves running multiple simulations at different temperatures or Hamiltonians and periodically exchanging configurations between them to enhance sampling.
4. Accelerated Molecular Dynamics (aMD): This approach modifies the potential energy landscape to reduce energy barriers, allowing the system to sample conformational space more efficiently.
