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

@article{Vandecasteele2020AMM, 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}, journal={ArXiv}, year={2020}, volume={abs/2002.09324} }

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…

## 2 Citations

### Efficiency and Parameter Selection of a micro-macro Markov chain Monte Carlo method for molecular dynamics

- PhysicsArXiv
- 2022

We recently introduced a mM-MCMC scheme that is able to accelerate the sampling of Gibbs distributions when there is a time-scale separation between the complete molecular dynamics and the slow…

### Multilevel Gibbs Sampling for Bayesian Regression

- Computer Science, MathematicsArXiv
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A multilevel Gibbs sampler for Bayesian regression of linear mixed models and the use of correlated samples is investigated for variance reduction to improve the convergence of the Markov Chain.

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