Reweighting from the mixture distribution as a better way to describe the Multistate Bennett Acceptance Ratio

[kntkb]

https://arxiv.org/abs/1704.00891

Elegant paper on how to derive MBAR using the idea of importance sampling from mixture distributions

[kntkb]

A set of uncorrelated configurations can be obtained from a correlated time series, such as is generated by a molecular dynamics or Metropolis Monte Carlo simulation, by subsampling the timeseries with an interval larger than the statistical inefficiency of the reduced potential uk of the timeseries. The statistical inefficiency can be estimated by standard procedures described in the following papers.

• W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982)
• H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989)
• W. Janke, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Murmatsu (John von Neumann Institute for Computing, J ̈ ulich, Germany, 2002), vol. 10, pp. 423–445
• Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations