Despite their advantages, MC simulations also have some limitations: - Computational Cost: They can be computationally intensive, especially for large systems or when using high-level quantum mechanical calculations. - Sampling Efficiency: Ensuring adequate sampling of the configuration space can be challenging, particularly for systems with high energy barriers or rare events. - Model Dependence: The accuracy of MC simulations depends on the quality of the potential energy functions used, which may not always capture all relevant interactions accurately.
