FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS

Vagelis Harmandaris, Evangelia Kalligiannaki, Markos Katsoulakis, Petr Plechac

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from detailed atomistic representation for high dimensional molecular systems. Different methods are described based on (a) structural properties (inverse Boltzmann approaches), (b) forces (force matching), and (c) path-space information (relative entropy). Next, we present a detailed investigation concerning the application of these methods in systems under equilibrium and non-equilibrium conditions. Finally, we present results from the application of these methods to model molecular systems.
Original languageEnglish (US)
Title of host publicationProceedings of the 2nd International Conference on Uncertainty Quantification in Computational Sciences and Engineering (UNCECOMP 2017)
PublisherECCOMAS
Pages394-405
Number of pages12
ISBN (Print)9786188284449
DOIs
StatePublished - Oct 3 2017

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