The trees and the forest: Aims and objectives of molecular dynamics simulations

G. Ciccotti, Eric Vanden Eijnden

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)2515-2518
Number of pages4
JournalEuropean Physical Journal: Special Topics
Volume224
Issue number12
DOIs
StatePublished - Sep 26 2015

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Molecular dynamics
molecular dynamics
Computer simulation
Statistical mechanics
simulation
stochastic processes
Random processes
statistical mechanics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

The trees and the forest : Aims and objectives of molecular dynamics simulations. / Ciccotti, G.; Vanden Eijnden, Eric.

In: European Physical Journal: Special Topics, Vol. 224, No. 12, 26.09.2015, p. 2515-2518.

Research output: Contribution to journalArticle

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