Repository: Freie Universität Berlin, Math Department

Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion

Wang, H. and Schütte, Ch. and Delle Site, L. (2012) Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion. J. Chem. Theo. Comp., 8 (8). pp. 2878-2887.

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Official URL: http://dx.doi.org/10.1021/ct3003354

Abstract

The AdResS method in molecular dynamics (MD) allows, in a grand canonical (GC) fashion, to change on-the-fly the number of degrees of freedom of a system, allowing to pass from atomistic (AT) to coarse-grained (CG) resolution and vice versa as a function of the position of the molecule in the simulation box. The coupling of resolutions is made in a thermodynamically consistent way, though in the current formulation, in the region where the molecule changes resolution, neither thermodynamic nor structural properties can be preserved. Here we propose an extension of the method where basic thermodynamic and structural properties can be systematically controlled also in the transition region; this assures a very smooth change from one molecular representation to the other. Moreover, we provide a rigorous argument which shows that if in the region where the molecules change resolution the radial distribution function (RDF) is the same as in the AT and CG region, then the AT region is, from the statistical point of view, equivalent to a subsystem embedded in a larger full AT system, at least up to a second order approximation.

Item Type:Article
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:1182
Deposited By: BioComp Admin
Deposited On:22 Nov 2012 10:51
Last Modified:03 Mar 2017 14:41

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