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A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation | | Matej Praprotnik
; Luigi Delle Site
; Kurt Kremer
; | | Date: |
10 Jan 2007 | | Subject: | Soft Condensed Matter; Statistical Mechanics | | Abstract: | We 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. | | Source: | arXiv, cond-mat/0701209 | | Services: | Forum | Review | PDF | Favorites | |
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