Adaptive molecular resolution via a continuous change of the phase space dimensionality.

@article{Praprotnik2007AdaptiveMR,
  title={Adaptive molecular resolution via a continuous change of the phase space dimensionality.},
  author={Matej Praprotnik and Kurt Kremer and Luigi Delle Site},
  journal={Physical review. E, Statistical, nonlinear, and soft matter physics},
  year={2007},
  volume={75 1 Pt 2},
  pages={
          017701
        }
}
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or by far too small time scales. To overcome this problem multiscale techniques are being developed. However, in almost all cases, the regions and molecules of different resolution are kept fixed and are not in equilibrium with each other. We here give a basic theoretical framework for an efficient and flexible coupling of the different regimes. The… 

Figures from this paper

Statistical Physics Problems in Adaptive Resolution Computer Simulations of Complex Fluids
Simulating complex fluids or in general complex molecular systems requires approaches covering decades of time and length scales. This usually cannot be achieved within one simulation model. Over the
Multiscale molecular dynamics and the reverse mapping problem
TLDR
This work introduces a hybrid, adaptive resolution, multiscale molecular dynamics method that combines accurate, atomistic, modeling of key regions of the system with a coarse-grained modeling of the remainder of theSystem.
Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions.
TLDR
This work develops a scheme that uses a series of overlapping spheres to allow for an arbitrary division of space into domains of different levels of resolution and demonstrates that the peptide folding process is unperturbed by the use of this methodology.
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
TLDR
This work shows how to construct efficient adaptive hybrid quantum mechanics/molecular mechanics and atomistic/coarse grain molecular dynamics methods that use an intermediate healing region to smoothly couple the regions together, to enable the adaptive hybrid multiscale molecular dynamics simulation of macromolecular soft matter systems.
Coupling different levels of resolution in molecular simulations.
TLDR
This work presents a general scheme based on thermodynamic arguments which ensures a thermodynamic equilibrium among molecules of different representations and the robustness of the algorithm is tested for two examples.
Multiscale molecular modeling.
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir.
TLDR
The adaptive resolution idea is generalized and an interpretation in terms of an effective generalized grand canonical approach is suggested, applied to liquid water at ambient conditions.
A macromolecule in a solvent: adaptive resolution molecular dynamics simulation.
The authors 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

References

SHOWING 1-10 OF 43 REFERENCES
Applications Of Fractional Calculus In Physics
An introduction to fractional calculus, P.L. Butzer & U. Westphal fractional time evolution, R. Hilfer fractional powers of infinitesimal generators of semigroups, U. Westphal fractional differences,
Acta Materialia
The magneto-transport properties of nanocomposite C:Co (15 and 40 at.% Co) thin films are investigated. The films were grown by ion beam co-sputtering on thermally oxidized silicon substrates in the
Chaos
or "What a lie", or "How could I have said so"? or demanded at once that she should be sent for. Yet, he never on one single occasion, before others, spoke to Mrs. Cox on the subject. The only
  • 1998
Phys. Rev. B
  • Phys. Rev. B
  • 1999
J. Phys.: Condens. Matter
  • J. Phys.: Condens. Matter
  • 1998
Multiscale Model. Simul
  • Multiscale Model. Simul
  • 2004
J. Phys. A: Math. Gen
  • J. Phys. A: Math. Gen
  • 1990
J. Chem. Phys
  • J. Chem. Phys
  • 2005
...
...