Type of Publication: | Journal article |
URI (citable link): | http://nbn-resolving.de/urn:nbn:de:bsz:352-0-260801 |
Author: | Potestio, Raffaello; Peter, Christine; Kremer, Kurt |
Year of publication: | 2014 |
Published in: | Entropy ; 16 (2014), 8. - pp. 4199-4245. - eISSN 1099-4300 |
DOI (citable link): | https://dx.doi.org/10.3390/e16084199 |
Summary: |
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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Subject (DDC): | 540 Chemistry |
Keywords: | soft matter, coarse-graining, adaptive resolution simulations |
Link to License: | In Copyright |
Bibliography of Konstanz: | Yes |
POTESTIO, Raffaello, Christine PETER, Kurt KREMER, 2014. Computer Simulations of Soft Matter : Linking the Scales. In: Entropy. 16(8), pp. 4199-4245. eISSN 1099-4300. Available under: doi: 10.3390/e16084199
@article{Potestio2014Compu-29607, title={Computer Simulations of Soft Matter : Linking the Scales}, year={2014}, doi={10.3390/e16084199}, number={8}, volume={16}, journal={Entropy}, pages={4199--4245}, author={Potestio, Raffaello and Peter, Christine and Kremer, Kurt} }
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