24 citations · 38 across the 3 of their papers we have counts for
4 papers · 1 filter
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…
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…
Analyzing and biasing simulations with PLUMED
Giovanni Bussi, Gareth A. Tribello
This chapter discusses how the PLUMED plugin for molecular dynamics can be used to analyze and bias molecular dynamics trajectories. The chapter begins by introducing the notion of…
Building Maps in Collective Variable Space
Ilaria Gimondi, Gareth A. Tribello, Matteo Salvalaglio
Enhanced sampling techniques such as umbrella sampling and metadynamics are now routinely used to provide information on how the thermodynamic potential, or free energy, depends on…