de Pablo Group: Advanced Sampling Methods

Molecular simulations are typically limited by the time scale of sampling. With reasonable amount of computational resources one can only simulate on the order of hundreds of nanoseconds. On the other hand in real complex systems most of the phenomena of interest occur at orders-of-magnitudes longer time scales. To solve such problems of sampling, we develop new advanced sampling algorithms that can accelerate sampling of these systems in both Monte Carlo (MC) and Molecular Dynamics (MD) simulations.

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