Development of coarse-grained models
Location: CECAM-FR-RA École Normale Supérieure de Lyon, Lyon, France. Salle Condorcet, 1 place de l'École.
The purpose of the workshop is to bring together active researchers in the field of coarse-grained simulations at the mesoscale to share insights and methodologies, identify scientific and technical obstacles, and propose solutions to tomorrow’s challenges. The development of coarse-grain (CG) models and simulations at the mesoscale constitutes an active area of research with the goal to reach time and length scales that are not accessible by atomistic models. This topic is important for both academic and industrial research and covers a large spectrum of practical applications ranging from biology [1-2] to materials science and engineering .
The development of realistic CG models, designed to account for the chemical nature of the grain can be achieved through different top-down [4-6] and bottom-up approaches [7,23-24]. Whereas CG force-fields, such as MARTINI [8,] SDK  or SPICA , are developed from experimental data through a top-down procedure, other realistic CG models often with a lower resolution are designed from atomistic configurations. Fundamental questions will be addressed on the methodological aspects: what are the strengths and weaknesses of the different approaches? Should the development of the model be based on structure  or energy/force ? Do we need to introduce a local-density dependence [11-13] ? Coarse grains are classically considered to be undeformable with either a spherical or ellipsoidal shape. Can we continue to consider undeformable grain shapes for the lowest resolution models? How can we improve the transferability (chemistry, temperature, and pressure) of the CG models? How best to define the degree of coarse-graining  ?
Should we continue to develop CG models from theoretical criteria [16-17] or should we rely on machine learning techniques [18-21] ?
We also aim to open up the discussion of the development of CG models for the application in polymeric materials (mechanical properties, entanglements, long-time process) and biological systems (proteins, membranes, long-time dynamics), and to address the future of the CG models in terms of time and length scales, description of the system  and properties only accessible with mesoscopic simulation methods.
Alain Dequidt (Université Clermont Auvergne) - Organiser
Ralf Everaers (École Normale Supérieure de Lyon) - Organiser
Patrice MALFREYT (Clermont Auvergne University) - Organiser