A maximum caliber approach for continuum path ensembles

Peter G. Bolhuis (), Z. Faidon Brotzakis and Michele Vendruscolo
Additional contact information
Peter G. Bolhuis: University of Amsterdam
Z. Faidon Brotzakis: University of Cambridge
Michele Vendruscolo: University of Cambridge

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 9, 1-21

Abstract: Abstract The maximum caliber approach implements the maximum entropy principle for trajectories by maximizing a path entropy under external constraints. The maximum caliber approach can be applied to a diverse set of equilibrium and non-equilibrium problems concerning the properties of trajectories connecting different states of a system. In this review, we recapitulate the basic concepts of the maximum entropy principle and of its maximum caliber implementation for path ensembles, and review recent applications of this approach. In particular, we describe how we recently used this approach to introduce a framework, called here the continuum path ensemble maximum caliber (CoPE-MaxCal) method, to impose kinetic constraints in molecular simulations, for instance to include experimental information about transition rates. Such incorporation of dynamical information can ameliorate inaccuracies of empirical force fields, and lead to improved mechanistic insights. We conclude by offering an outlook for future research. Graphic Abstract

Date: 2021
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-021-00154-3 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:94:y:2021:i:9:d:10.1140_epjb_s10051-021-00154-3

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-021-00154-3

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().