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

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

1999-01-18

arxiv.org/abs/physics/9901028v1

Computers in Physics, vol. 12 No 1 Jan/Feb (1998) 97-103

Physics

Computational Physics

14 pages, 2 figures

Scientific paper

10.1063/1.168642

A revised version of the quaternion approach for numerical integration of the equations of motion for rigid polyatomic molecules is proposed. The modified approach 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 be realized particularly simply within the Verlet algorithm in velocity form. We demonstrate that the presented method leads to an improved numerical stability with respect to the usual quaternion rescaling scheme and it is roughly as good as the cumbersome atomic-constraint technique.

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