Display options
Cite
Wang H, Schütte C, Delle Site L. 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 Theory Comput. 2012;8(8):2878-87doi: 10.1021/ct3003354.
Wang, H., Schütte, C., & 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. Journal of chemical theory and computation, 8(8), 2878-87. https://doi.org/10.1021/ct3003354
Wang, Han, et al. "Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion." Journal of chemical theory and computation vol. 8,8 (2012): 2878-87. doi: https://doi.org/10.1021/ct3003354
Wang H, Schütte C, Delle Site L. 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 Theory Comput. 2012 Aug 14;8(8):2878-87. doi: 10.1021/ct3003354. Epub 2012 Jul 24. PMID: 26592127.
Copy Download .nbib Format: NLM
Share it on

J Chem Theory Comput. 2012 Aug 14;8(8):2878-87. doi: 10.1021/ct3003354. Epub 2012 Jul 24.

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

Journal of chemical theory and computation

Han Wang, Christof Schütte, Luigi Delle Site

Affiliations

  1. Institute for Mathematics, Freie Universität Berlin , Berlin, Germany.

PMID: 26592127 DOI: 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.

Publication Types