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

作者：Wang Han; Schuette Christof; Delle Site Luigi^*

来源：Journal of Chemical Theory and Computation, 2012, 8(8): 2878-2887.

DOI：10.1021/ct3003354

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 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.

• 出版日期2012-8