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Computer Simulations of Soft Matter: Linking the Scales

Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany
Department of Chemistry, Universität Konstanz, Universitätsstr.10, 78464 Konstanz, Germany
Author to whom correspondence should be addressed.
Entropy 2014, 16(8), 4199-4245;
Received: 3 June 2014 / Revised: 10 July 2014 / Accepted: 11 July 2014 / Published: 28 July 2014
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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. View Full-Text
Keywords: soft matter; coarse-graining; adaptive resolution simulations soft matter; coarse-graining; adaptive resolution simulations
MDPI and ACS Style

Potestio, R.; Peter, C.; Kremer, K. Computer Simulations of Soft Matter: Linking the Scales. Entropy 2014, 16, 4199-4245.

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