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

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

2005-10-10

arxiv.org/abs/cond-mat/0510223v1

J. Chem. Phys. 123, 224106 (2005)

Physics

Condensed Matter

Soft Condensed Matter

17 pages, 11 figures, 5 tables

Scientific paper

10.1063/1.2132286

We 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.

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