Ordinary differential equations of molecular dynamics

J. A. McCammon, B. M. Pettitt, L. R. Scott

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The ordinary differential equations of Newtonian dynamics are used in atomic simulations with the method of molecular dynamics. The basic issues are surveyed and standard algorithms are described. Several algorithmic variants are discussed. Some advanced ideas relating to parallel computation are considered.

Original languageEnglish (US)
Pages (from-to)319-326
Number of pages8
JournalComputers and Mathematics with Applications
Issue number10-12
StatePublished - 1994
Externally publishedYes


  • Atomic simulations
  • Molecular dynamics
  • Parallel computation

ASJC Scopus subject areas

  • Applied Mathematics
  • Computational Mathematics
  • Modeling and Simulation


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