An automatic adaptive importance sampling algorithm for molecular dynamics in reaction coordinates

SIAM Journal on Scientific Computing

Volumn 40, Issue 2, 2018, Pages A653-A670

  Quer, J ^a   Donati, L ^b   Keller, B G ^b   Weber, M ^a  

^a ZUSE INSTITUTE BERLIN   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Adaptive importance sampling; Girsanov; Metadynamics; Metastability; Molecular dynamics; Nonequilibrium sampling; Variance reduction

Indexed keywords

DYNAMICAL SYSTEMS; IMPORTANCE SAMPLING; REACTION KINETICS; STOCHASTIC SYSTEMS;

ADAPTIVE IMPORTANCE SAMPLING; AUTOMATIC ADAPTIVE; GIRSANOV; METADYNAMICS; METASTABILITIES; NON EQUILIBRIUM; NONEQUILIBRIUM SAMPLING; REACTION COORDINATES; SAMPLING ALGORITHM; VARIANCE REDUCTIONS;

MOLECULAR DYNAMICS;

EID: 85046801246     PISSN: 10648275     EISSN: 10957197     Source Type: Journal    
DOI: 10.1137/17M1124772     Document Type: Article

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