# 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…

## 19 Citations

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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…

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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.

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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.

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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…

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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.

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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…

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- PhysicsThe Journal of chemical physics
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The methodology to obtain the same diffusional dynamics across different resolutions is introduced and it is shown that this approach leads to the correct description of the here relevant structural, thermodynamical, and dynamical properties, i.e., radial distribution functions, pressure, temperature, and diffusion, of liquid water at ambient conditions.

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