• Corpus ID: 211252373

A micro-macro Markov chain Monte Carlo method for molecular dynamics using reaction coordinate proposals I: direct reconstruction

  title={A micro-macro Markov chain Monte Carlo method for molecular dynamics using reaction coordinate proposals I: direct reconstruction},
  author={Hannes Vandecasteele and Giovanni Samaey},
We introduce a new micro-macro Markov chain Monte Carlo method (mM-MCMC) to sample invariant distributions of molecular dynamics systems that exhibit a time-scale separation between the microscopic (fast) dynamics, and the macroscopic (slow) dynamics of some low-dimensional set of reaction coordinates. The algorithm enhances exploration of the state space in the presence of metastability by allowing larger proposal moves at the macroscopic level, on which a conditional accept-reject procedure… 

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