An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations
Abstract
Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.
Keywords
Cite
@article{arxiv.1802.06560,
title = {An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations},
author = {Riccardo Capelli and Guido Tiana and Carlo Camilloni},
journal= {arXiv preprint arXiv:1802.06560},
year = {2018}
}