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Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces

16th October 2017 - 20th October 2017
Institute for Pure and Applied Mathematics (IPAM),, United States


In a multitude of research problems at the forefront of hard- and soft-matter simulation, adequate sampling of the free-energy landscape is a major challenge. Overcoming free-energy barriers in the search for equilibrium states and accurately characterizing temporal evolution that occurs as a system evolves through a series of free-energy minima limit progress in understanding materials synthesis and processing, biology, colloidal engineering, and earth sciences. We will discuss advances and challenges in methods such as transition-path sampling and transition-interface sampling, alchemical methods, umbrella sampling, identifying order parameters and collective variables, accelerated molecular dynamics, metadynamics, variational approaches, replica methods, and coarse-graining.

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