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A revised version of the quaternion approach for numerical integration of theequations of motion for rigid polyatomic molecules is proposed. The modifiedapproach is based on a formulation of the quaternion dynamics with constraints.This allows to resolve the rigidity problem rigorously using constraint forces.It is shown that the procedure for preservation of molecular rigidity can berealized particularly simply within the Verlet algorithm in velocity form. Wedemonstrate that the presented method leads to an improved numerical stabilitywith respect to the usual quaternion rescaling scheme and it is roughly as goodas the cumbersome atomic-constraint technique.Comment: 14 pages, 2 figure

On the numerical integration of motion for rigid polyatomics: The modified quaternion approach