Computer Simulations of Soft Matter : Linking the Scales

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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} }

<rdf:RDF xmlns:dcterms="" xmlns:dc="" xmlns:rdf="" xmlns:bibo="" xmlns:dspace="" xmlns:foaf="" xmlns:void="" xmlns:xsd="" > <rdf:Description rdf:about=""> <dcterms:isPartOf rdf:resource=""/> <dc:contributor>Peter, Christine</dc:contributor> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dc:language>eng</dc:language> <dc:contributor>Potestio, Raffaello</dc:contributor> <dspace:isPartOfCollection rdf:resource=""/> <dc:date rdf:datatype="">2015-01-23T08:38:30Z</dc:date> <dcterms:title>Computer Simulations of Soft Matter : Linking the Scales</dcterms:title> <dc:creator>Kremer, Kurt</dc:creator> <dc:rights>Attribution-NonCommercial-ShareAlike 3.0 Unported</dc:rights> <dcterms:rights rdf:resource=""/> <dc:creator>Potestio, Raffaello</dc:creator> <dcterms:available rdf:datatype="">2015-01-23T08:38:30Z</dcterms:available> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <dspace:hasBitstream rdf:resource=""/> <dc:creator>Peter, Christine</dc:creator> <dcterms:hasPart rdf:resource=""/> <dcterms:issued>2014</dcterms:issued> <dcterms:abstract xml:lang="eng">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.</dcterms:abstract> <dc:contributor>Kremer, Kurt</dc:contributor> <bibo:uri rdf:resource=""/> </rdf:Description> </rdf:RDF>

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