An Automatic Adaptive Importance Sampling Algorithm for Molecular Dynamics in Reaction Coordinates

DOI10.1137/17M1124772zbMath1390.60190MaRDI QIDQ4607638

Marcus Weber, Bettina G. Keller, Jordi Quer, Luca Donati

Publication date: 14 March 2018

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

zbMATH Keywords

metastabilityvariance reductionmolecular dynamicsadaptive importance samplingnonequilibrium samplingmetadynamicsGirsanov

Mathematics Subject Classification ID

Related Items (2)

A review of Girsanov reweighting and of square root approximation for building molecular Markov state models ⋮ Overcoming the timescale barrier in molecular dynamics: Transfer operators, variational principles and machine learning

Uses Software

• Gromacs

Cites Work

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• Subsolutions of an Isaacs Equation and Efficient Schemes for Importance Sampling
• Partial differential equations and stochastic methods in molecular dynamics
• Stochastic differential equations. An introduction with applications.

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