Abstract
Using a transformation of the rigid body equations of motion due to Evans [4], a new algorithm is presented for the molecular dynamics simulation of rigid polyatomic molecules. The algorithm consists of solving the eulerian rigid body equations, using quaternions to represent orientations, by a fifth-order predictor corrector method. Compared to previous methods, it is shown that this algorithm leads to an order of magnitude increase in computing speed.
Keywords
QuaternionRigid bodyMolecular dynamicsSingularityEulerian pathRigid body dynamicsClassical mechanicsPolyatomic ionTransformation (genetics)Equations of motionMotion (physics)Dynamics (music)AlgorithmMathematicsPhysicsMathematical analysisGeometryMoleculeChemistryQuantum mechanics
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Publication Info
- Year
- 1977
- Type
- article
- Volume
- 34
- Issue
- 2
- Pages
- 327-331
- Citations
- 493
- Access
- Closed
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Cite This
Denis J. Evans,
Sohail Murad
(1977).
Singularity free algorithm for molecular dynamics simulation of rigid polyatomics.
Molecular Physics
, 34
(2)
, 327-331.
https://doi.org/10.1080/00268977700101761
Identifiers
- DOI
- 10.1080/00268977700101761