Molecular Dynamics: Basics

Research output: Chapter in Book/Report/Conference proceedingChapter


Molecular dynamics (MD) simulations represent the computer approach to statistical mechanics. As a counterpart to experiment, MD simulations are used to estimate equilibrium and dynamic properties of complex systems that cannot be calculated analytically. Representing the exciting interface between theory and experiment, MD simulations occupy a venerable position at the crossroads of mathematics, biology, chemistry, physics, and computer science.

Original languageEnglish (US)
Title of host publicationInterdisciplinary Applied Mathematics
PublisherSpringer Nature
Number of pages37
StatePublished - 2010

Publication series

NameInterdisciplinary Applied Mathematics
ISSN (Print)0939-6047
ISSN (Electronic)2196-9973


  • Brownian Dynamic
  • Microcanonical Ensemble
  • Molecular Dynamic
  • Molecular Dynamic Simulation
  • Molecular Dynamic Trajectory

ASJC Scopus subject areas

  • Applied Mathematics
  • Computational Mathematics
  • Computational Theory and Mathematics
  • Management Science and Operations Research


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