Variational Koopman models: slow collective variables and molecular kinetics from short off-equilibrium simulations

no code implementations • 20 Oct 2016 • Hao Wu, Feliks Nüske, Fabian Paul, Stefan Klus, Peter Koltai, Frank Noé

Recently, a powerful generalization of MSMs has been introduced, the variational approach (VA) of molecular kinetics and its special case the time-lagged independent component analysis (TICA), which allow us to approximate slow collective variables and molecular kinetics by linear combinations of smooth basis functions or order parameters.

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