A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation

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dc.creatorPraprotnik, Matej
dc.creatorSite, Luigi Delle
dc.creatorKremer, Kurt
dc.date2007-01-10
dc.date.accessioned2026-07-07T07:56:01Z
dc.date.available2026-07-07T07:56:01Z
dc.descriptionWe report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer and freely exchanges molecules with the low resolution region through a transition regime. The solvent molecules change their resolution and number of degrees of freedom on-the-fly. We show that our approach correctly reproduces the static and dynamic properties of the polymer chain and surrounding solvent.
dc.description9 pages, 6 figures, 6 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0701209
dc.identifierhttp://arxiv.org/abs/cond-mat/0701209
dc.identifierJ. Chem. Phys. 126, 134902 (2007)
dc.identifierdoi:10.1063/1.2714540
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/127157
dc.subjectSoft Condensed Matter
dc.subjectStatistical Mechanics
dc.titleA Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
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