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physics.comp-ph2019
Iterative unbiasing of quasi-equilibrium sampling
Federico Giberti, Bingqing Cheng, Gareth Aneurin Tribello +1
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation t…
physics.comp-ph2019
Using data-reduction techniques to analyse biomolecular trajectories
Gareth A. Tribello, Piero Gasparotto
This chapter discusses the way in which dimensionality reduction algorithms such as diffusion maps and sketch-map can be used to analyze molecular dynamics trajectories. The first…