Computer Simulations of Soft Matter : Linking the Scales

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2014
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Potestio, Raffaello
Kremer, Kurt
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Zusammenfassung

In the last few decades, computer simulations have become a fundamental tool in the field of soft matter science, allowing researchers to investigate the properties of a large variety of systems. Nonetheless, even the most powerful computational resources presently available are, in general, sufficient to simulate complex biomolecules only for a few nanoseconds. This limitation is often circumvented by using coarse-grained models, in which only a subset of the system’s degrees of freedom is retained; for an effective and insightful use of these simplified models; however, an appropriate parametrization of the interactions is of fundamental importance. Additionally, in many cases the removal of fine-grained details in a specific, small region of the system would destroy relevant features; such cases can be treated using dual-resolution simulation methods, where a subregion of the system is described with high resolution, and a coarse-grained representation is employed in the rest of the simulation domain. In this review we discuss the basic notions of coarse-graining theory, presenting the most common methodologies employed to build low-resolution descriptions of a system and putting particular emphasis on their similarities and differences. The AdResS and H-AdResS adaptive resolution simulation schemes are reported as examples of dual-resolution approaches, especially focusing in particular on their theoretical background.

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540 Chemie
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soft matter, coarse-graining, adaptive resolution simulations
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ISO 690POTESTIO, Raffaello, Christine PETER, Kurt KREMER, 2014. Computer Simulations of Soft Matter : Linking the Scales. In: Entropy. 2014, 16(8), pp. 4199-4245. eISSN 1099-4300. Available under: doi: 10.3390/e16084199
BibTex
@article{Potestio2014Compu-29607,
  year={2014},
  doi={10.3390/e16084199},
  title={Computer Simulations of Soft Matter : Linking the Scales},
  number={8},
  volume={16},
  journal={Entropy},
  pages={4199--4245},
  author={Potestio, Raffaello and Peter, Christine and Kremer, Kurt}
}
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