Group Name:
Project B02: Many-body effects and optimized mapping schemes for systematic coarse-graining
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project-b02-many-body-effects-and-optimized-mapping-schemes-for-systematic-coarse-graining
Description:
The first goal of the B2 project is to provide the consortium with a platform for systematic coarse-graining via the open-source software package “Versatile Object-oriented Toolkit for Coarse-graining Applications” (VOTCA). Projects requiring swift parameterizations of coarse-grained models have already benefited from using this toolkit. The second goal is the development of coarse-grained potentials that capture more accurately many-body effects, by going beyond standard pair-wise interactions. To this end, we develop and test various coarse-graining strategies based on short-range three-body, local-density-dependent, and local-conformation-dependent potentials. Further, we devise optimized mapping schemes for coarse-grained representations using machine-learning techniques: In the previous funding period, we trained artificial neural networks for structural coarse-graining, and kernel-based methods to develop a general model for three-body potentials. Building upon our previous research, we will advance our coarse-graining strategies to better reproduce conformational details and dynamics, and also expand our scope to the automatic detection of coarse-grained variables and improved back-mapping schemes. Both projects contribute to the core development of the VOTCA package in the direction of the many-body coarse-grained potentials, justifying the collaborative proposal of two PIs. The developed techniques will be tested on a set of small organic molecules in a collaborative effort with MERCK Darmstadt, targeting in silico prediction of morphological, optical, and electronic properties of vacuum-deposited thin organic films.
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