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The trees and the forest

Authors
  • Ciccotti, G.1, 2
  • Vanden-Eijnden, E.3
  • 1 University of Roma “La Sapienza”, Department of Physics, Piazzale A. Moro 5, Roma, 00185, Italy , Roma (Italy)
  • 2 University College Dublin, School of Physics, Dublin, Ireland , Dublin (Ireland)
  • 3 New York University, Courant Institute of Mathematical Sciences, New York, NY 10012, USA , New York (United States)
Type
Published Article
Journal
The European Physical Journal Special Topics
Publisher
Springer Berlin Heidelberg
Publication Date
Sep 21, 2015
Volume
224
Issue
12
Pages
2515–2518
Identifiers
DOI: 10.1140/epjst/e2015-02537-1
Source
Springer Nature
Keywords
License
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Abstract

This comment presents few reflections, inspired by various contributions in this special issue, that address the issue of how to interpret and use molecular dynamics (MD). It is argued that, in spite of what its name seems to suggest, MD is not a tool to predict deterministic behaviors but a device to sample both time-independent and time-dependent statistical mechanics properties of molecular systems. Therefore MD simulations must be used in concert with tools from stochastic processes theory and a big challenge is how to develop these tools to make them appropriate both conceptually and practically in the context of these simulations.

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