Efficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion

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dc.creatorvan Zon, Ramses
dc.creatorOmelyan, Igor P.
dc.creatorSchofield, Jeremy
dc.date2007-10-17
dc.date2008-02-09
dc.date.accessioned2026-07-07T09:31:11Z
dc.date.available2026-07-07T09:31:11Z
dc.descriptionHamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in the literature to further split up the kinetic part of the Hamiltonian, which lowers the accuracy. The goal of this note is to comment on the best combination of optimized splitting and gradient methods that avoids splitting the kinetic energy. These schemes are generally applicable, but the optimal scheme depends on the desired level of accuracy. For simulations of liquid water it is found that the velocity Verlet scheme is only optimal for crude simulations with accuracies larger than 1.5%, while surprisingly a modified Verlet scheme (HOA) is optimal up to accuracies of 0.4% and a fourth order gradient scheme (GIER4) is optimal for even higher accuracies.
dc.description2 pages, 1 figure. Added clarifying comments. Accepted for publication in the Journal of Chemical Physics
dc.identifierhttps://arxiv.org/abs/0710.3390
dc.identifierhttp://arxiv.org/abs/0710.3390
dc.identifierJ. Chem. Phys. 128, 136102 (2008)
dc.identifierdoi:10.1063/1.2889937
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/158371
dc.subjectStatistical Mechanics
dc.subjectSoft Condensed Matter
dc.titleEfficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion
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