# SHAKE

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

- 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) - Jean-Paul Ryckaert "Special geometrical constraints in the molecular dynamics of chain molecules", Molecular Physics
**55**pp. 549 - 556 (1985)