Literature DB >> 31962494

Microscopic reweighting for nonequilibrium steady-state dynamics.

Marius Bause1, Timon Wittenstein1, Kurt Kremer1, Tristan Bereau1.   

Abstract

Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic relations. We extend these ideas to nonequilibrium steady states by relying on a maximum path entropy formalism subject to physical constraints. Stochastic thermodynamics analytically relates the forward and backward probabilities of any pathway through the external nonconservative force, enabling reweighting both in and out of equilibrium. We avoid the combinatorial explosion of microtrajectories by systematically constructing pathways through Markovian transitions. We further identify a quantity that is invariant to dynamical reweighting, analogous to the density of states in equilibrium reweighting.

Year:  2019        PMID: 31962494     DOI: 10.1103/PhysRevE.100.060103

Source DB:  PubMed          Journal:  Phys Rev E        ISSN: 2470-0045            Impact factor:   2.529


  1 in total

1.  A method of incorporating rate constants as kinetic constraints in molecular dynamics simulations.

Authors:  Z Faidon Brotzakis; Michele Vendruscolo; Peter G Bolhuis
Journal:  Proc Natl Acad Sci U S A       Date:  2021-01-12       Impact factor: 11.205

  1 in total

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