Long Time Scale of Molecular Dynamics Phenomena

Abstract

An optimal reduced space method for capturing the low-frequency motion in a classical molecular dynamics calculations is presented. This technique provides a systematic means for carrying out reduced-dimensional calculations in an effective set of reduced coordinates. The method prescribes an optimal reduced subspace linear transformation for the low frequency motion. The method is illustrated with a dynamics calculation for a model system, where the original six-dimensional space is reduced to two (three) dimensions, depending on the desired frequency cutoff value.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2003
Accession Number
ADA418615

Entities

People

  • Herschel A. Rabitz

Organizations

  • Princeton University

Tags

Communities of Interest

  • Human Systems

DTIC Thesaurus Topics

  • Algorithms
  • Chemistry
  • Computational Science
  • Dynamics
  • Energetic Materials
  • Equations
  • Equations Of Motion
  • Factor Analysis
  • Fluid Dynamics
  • Frequency
  • Genetic Algorithms
  • Molecular Dynamics
  • Scientists
  • Simulations
  • Technology Transfer
  • Trajectories
  • Vector Spaces

Fields of Study

  • Physics

Readers

  • Adaptive Control and Estimation with Uncertainty in Dynamic Systems.
  • Atmospheric Science / Meteorology, specifically Wind Wave Turbulence.
  • Robotics and Automation.

Technology Areas

  • Space