Optimized convergence for multiple histogram analysis
We propose a new algorithm for solving the weighted histogram analysis method (WHAM) equations to estimate free energies out of a set of Monte Carlo (MC) or molecular dynamics (MD) simulations. The algorithm, based on free-energy differences, provides a more natural way of approaching the problem and improves convergence compared to the widely used direct iteration method. We also study how parameters (temperature, pressure, etc.) of the independent simulations should be chosen to optimize the accuracy of the set of free energies.
A new algorithm for solving the weighted histogram analysis method (WHAM) equations to estimate free energies out of a set of Monte Carlo (MC) or molecular dynamics (MD) simulations, based on free-energy differences is proposed.
@article{Bereau_2009,
doi = {10.1016/j.jcp.2009.05.011},
url = {https://doi.org/10.1016%2Fj.jcp.2009.05.011},
year = 2009,
month = {sep},
publisher = {Elsevier {BV}},
volume = {228},
number = {17},
pages = {6119--6129},
author = {Tristan Bereau and Robert H. Swendsen},
title = {Optimized convergence for multiple histogram analysis},
journal = {Journal of Computational Physics}
}