Efficient constraint dynamics using MILC SHAKE

  • Authors:

  • A. G. Bailey;C. P. Lowe;A. P. Sutton

  • Affiliations:

  • Department of Physics, Imperial College London, South Kensington Campus, Prince Consort Road, London SW7 2AZ, United Kingdom;Van't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 188, 1018 WV Amsterdam, The Netherlands;Department of Physics, Imperial College London, South Kensington Campus, Prince Consort Road, London SW7 2AZ, United Kingdom

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2008

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Abstract

We address the problem of imposing rigid constraints between connected sites in a dynamic computer simulation. For two important cases, the linear and ring topologies, each site is connected to at most two nearest neighbors. The constraint matrix is then invertible in order n operations. We show that, this being the case, a computational method based on a matrix inversion of the linearized constraint equations (MILC SHAKE) can be orders of magnitude faster than the simple SHAKE or RATTLE methods.