Molecular dynamics simulation using quaternions
type: Item
instance of: scholarly article
title: Molecular dynamics simulation using quaternions
zbMATH Open document ID: 0612.65004
DOI: 10.1016/0021-9991(85)90009-9
author: D. C. Rapaport
published in: Journal of Computational Physics
publication date: 1985-01-01T00:00:00Z
review text: Quaternion representations of rotations and molecular rotational motions are used to provide differential equations free of numerical singularity difficulties associated with other (e.g. Euler angle) formulations. It is shown how the classical rotational motion may be described to advantage by second order differential equations soluble by similar numerical methods to those used for the concurrent translational motion. An outline of the application of the methods to an extensive molecular dynamics simulation of water is given. Predictor corrector integration minimizes the time consuming calculation of torques and forces at each step. Required position/orientation quantities are easily evaluated with the chosen variables and the method appears to enable a larger time step size to be used for the same kinetic temperature drift.
Mathematics Subject Classification ID: 65C20
Mathematics Subject Classification ID: 70E15
Mathematics Subject Classification ID: 70F10
Mathematics Subject Classification ID: 82D15
Mathematics Subject Classification ID: 68U20
zbMATH DE Number: 3990731
zbMATH Keywords: kinetic theory
zbMATH Keywords: Quaternion
zbMATH Keywords: molecular rotational motions
zbMATH Keywords: Euler angle
zbMATH Keywords: molecular dynamics simulation of water
zbMATH Keywords: Predictor corrector integration
reviewed by: William E. Smith
MaRDI profile type: Publication
full work available at URL: 0021-9991(85)90009-9
OpenAlex ID: W2010764244
cites work: Q5801889
cites work: Q3269603
cites work: The automatic integration of ordinary differential equations
description: scientific article; zbMATH DE number 3990731