Hao Wu, Freie Universität Berlin

"What is .. WHAM/TRAM?"

Enhanced sampling is a powerful tool to study biomolecular processes with extremely large timescales, which speeds up rare events by bias potentials or higher temperatures and estimates the unbiased thermodynamics with reweighting estimators. In this talk, we will introduce two important reweighting estimation methods, the traditional weighted histogram analysis method (WHAM) based on the i.i.d assumption of simulation data, and the recently developed transition-based reweighting analysis method (TRAM) based on the Markov state modeling of data.

Back to top