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

I. P. Omelyan | Zendy

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

Author(s) -

I. P. Omelyan

Publication year - 1998

Publication title -

computers in physics

Language(s) - English

Resource type - Journals

eISSN - 1558-4208

pISSN - 0894-1866

DOI - 10.1063/1.168642

Subject(s) - verlet integration , quaternion , rigidity (electromagnetism) , constraint (computer aided design) , classical mechanics , mathematics , numerical integration , molecular dynamics , physics , mathematical analysis , geometry , quantum mechanics

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

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