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The RATTLE Method for Bond
Constraints
In order to satisfy the constraints of fixed bond lengths within OOPSE, we have implemented the RATTLE algorithm of Andersen.[47] RATTLE is a velocity-Verlet formulation of the SHAKE method[48] for iteratively solving the Lagrange multipliers which maintain the holonomic constraints. Both methods are covered in depth in the literature,[14,12] and a detailed description of this method would be redundant.
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Updated on January 16, 2006