Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly

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dc.creatorPraprotnik, Matej
dc.creatorSite, Luigi Delle
dc.creatorKremer, Kurt
dc.date2005-10-10
dc.date.accessioned2026-07-07T07:39:33Z
dc.date.available2026-07-07T07:39:33Z
dc.descriptionWe present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially localized domains whereas a lower mesoscopic level of detail is sufficient for the rest of the system. Our method allows an on-the-fly interchange between a given molecule's atomic and coarse-grained level of description, enabling us to reach large length and time scales while spatially retaining atomistic details of the system. The new approach is tested on a model system of a liquid of tetrahedral molecules. The simulation box is divided into two regions: one containing only atomistically resolved tetrahedral molecules, the other containing only one particle coarse-grained spherical molecules. The molecules can freely move between the two regions while changing their level of resolution accordingly. The coarse-grained and the atomistically resolved systems have the same statistical properties at the same physical conditions.
dc.description17 pages, 11 figures, 5 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0510223
dc.identifierhttp://arxiv.org/abs/cond-mat/0510223
dc.identifierJ. Chem. Phys. 123, 224106 (2005)
dc.identifierdoi:10.1063/1.2132286
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/121492
dc.subjectSoft Condensed Matter
dc.subjectStatistical Mechanics
dc.titleAdaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly
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