MULTIPLE TIME-STEP INTEGRATORS AND MOMENTUM CONSERVATION

Authors
KOPF A PAUL W DUNWEG B
Citation
A. Kopf et al., MULTIPLE TIME-STEP INTEGRATORS AND MOMENTUM CONSERVATION, Computer physics communications, 101(1-2), 1997, pp. 1-8
Citations number
30
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
101
Issue
1-2
Year of publication
1997
Pages
1 - 8
Database
ISI
SICI code
0010-4655(1997)101:1-2<1:MTIAMC>2.0.ZU;2-H
Abstract
By use of the standard Liouville operator formalism, we derive a new s ymplectic multiple time step integrator for Hamiltonian systems with d isparate masses, which, in contrast to previous algorithms, conserves the total momentum exactly, and is only moderately slower. The new sch eme is tested numerically by application to Molecular Dynamics simulat ions of a polymer melt whose monomers have different masses, and compa red to earlier algorithms.