A Constraint Algorithm for Maintaining Rigid Bonds in Molecular Dynamics Simulations of Large Molecules.

Abstract

We present an efficient new algorithm, the Multiple Constraint Force (MCF) algorithm, for maintaining fixed distances in molecular dynamics simulations of polyatomic molecules. A reversible leapfrog integration scheme is modified to calculate the constraint forces required to maintain fixed interparticle distances (usually corresponding to chemical bonds). The procedure is exact for diatomic systems. It converges in a small number of iterations for polyatomic molecules and scales linearly with the number of bonds to be kept rigid. The MCF algorithm, like the SHAKE algorithm, iteratively corrects the constrained equations of motion. Rather than successively correcting particle positions or inverting a matrix, however, the MCF algorithm iteratively correct the constraint forces required to maintain the fixed distances. Keywords: Constraint algorithm, Molecules dynamics, Polyatomic molecules.

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Document Details

Document Type
Technical Report
Publication Date
Mar 04, 1988
Accession Number
ADA191663

Entities

People

  • Elaine Oran
  • I. Chandrasekhar
  • Jay Paul Boris
  • M. Nagumo
  • Samuel G. Lambrakos

Organizations

  • United States Naval Research Laboratory

Tags

DTIC Thesaurus Topics

  • Algorithms
  • Classification
  • Computational Fluid Dynamics
  • Computational Science
  • Computer Programs
  • Differential Equations
  • Dynamics
  • Energy
  • Equations
  • Equations Of Motion
  • Military Research
  • Molecular Dynamics
  • Polyatomic Molecules
  • Potential Energy
  • Reversible
  • Simulations
  • Square Roots

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