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Abstract

Aaron Dinner - University of Chicago

Umbrella sampling is a means of stratified sampling in molecular simulations. I will describe a mathematical framework that casts umbrella sampling as an eigenvalue problem. This provides a unified perspective on umbrella sampling in both reversible and irreversible systems. To demonstrate the demonstrate the power of the framework, I will show examples in which the strata are defined in terms of both points in time and path-dependent variables.

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