Journal
ENTROPY
Volume 16, Issue 8, Pages 4199-4245Publisher
MDPI AG
DOI: 10.3390/e16084199
Keywords
soft matter; coarse-graining; adaptive resolution simulations
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Funding
- Kavli Institute for Theoretical Physics
- German Science Foundation within the Emmy Noether Programme [PE 1625/1-1]
- Volkswagen Foundation within the call New Conceptual Approaches to Modeling and Simulation of Complex Systems
- European Research Council under the European Union [340906-MOLPROCOMP]
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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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