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

Journal of Chemical Physics

Volumn 146, Issue 15, 2017, Pages

  Wu, Hao ^a   Nüske, Feliks ^a   Paul, Fabian ^a   Klus, Stefan ^a   Koltai, Péter ^a   Noé, Frank ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; INDEPENDENT COMPONENT ANALYSIS; KINETICS;

CONFORMATION DYNAMICS; DYNAMIC MODE DECOMPOSITIONS; EIGENVALUE DECOMPOSITION; EQUILIBRIUM SIMULATIONS; REACTION COORDINATES; RELAXATION TIME SCALE; STATE SPACE DISCRETIZATION; VARIATIONAL APPROACHES;

REACTION KINETICS;

ARTICLE; DECOMPOSITION; EXPECTATION; HUMAN; INDEPENDENT COMPONENT ANALYSIS; KINETICS; RELAXATION TIME; SIMULATION;

EID: 85018507542     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4979344     Document Type: Article

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