An improved algorithm for molecular dynamics simulation of rigid molecules
type: Item
instance of: scholarly article
title: An improved algorithm for molecular dynamics simulation of rigid molecules
zbMATH Open document ID: 0588.65002
DOI: 10.1016/0021-9991(85)90151-2
author: Roland Sonnenschein
published in: Journal of Computational Physics
publication date: 1985-01-01T00:00:00Z
review text: A second-order differential equation is communicated which is explicit in the quaternion parameters and does not suffer from instability. After deriving the equation of motion the numerical performance of this algorithm is compared with those of other methods.
Mathematics Subject Classification ID: 65C20
Mathematics Subject Classification ID: 70F99
Mathematics Subject Classification ID: 68U20
zbMATH DE Number: 3945228
zbMATH Keywords: rotation of rigid molecules
zbMATH Keywords: molecular dynamics simulation
zbMATH Keywords: quaternion parameters
MaRDI profile type: Publication
full work available at URL: 0021-9991(85)90151-2
OpenAlex ID: W2069202716
cites work: Q3953228
Recommended article: An optimized algorithm for molecular dynamics simulation of large-scale systems
Recommended article: A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
Recommended article: An efficient algorithm for equations of motion of molecular dynamical systems
Recommended article: A fast recursive algorithm for molecular dynamics simulation
Recommended article: An improved smoothed molecular dynamics method by alternating with molecular dynamics
Recommended article: Improved algorithm for geometry optimisation using damped molecular dynamics
Recommended article: Efficient Coarse-Grained Molecular Simulations in the Multibody Dynamics Scheme
Recommended article: Algorithm optimization in molecular dynamics simulation
Recommended article: Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems
Recommended article: Q2999008
description: scientific article; zbMATH DE number 3945228