SHAKE

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SHAKE is an algorithm designed for molecular dynamics simulation of systems with constraints (e.g. fixed bond-lengths). The constraints are satisfied (almost by construction of the algorithm) at each simulation step.

References

  1. Jean-Paul Ryckaert, Giovanni Ciccotti and Herman J. C. Berendsen "Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes", Journal of Computational Physics 23 pp.327-341 (1977)
  2. Jean-Paul Ryckaert "Special geometrical constraints in the molecular dynamics of chain molecules", Molecular Physics 55 pp. 549 - 556 (1985)