Coarse-graining: insights and applications
First, we introduce the key elements of classical particle-based coarse-graining, such as coarse-grained representations, force field basis sets and projection operators [1,2,3]. We will then discuss two distinct projection operators: relative entropy and force matching. Finally, we address the necessity of many-body potentials for predicting the properties of molecular systems.
[1] W. Noid, J. Phys. Chem. B, 127, 4174-4207 (2023)
[2] V. Rühle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko, J. Chem. Theory Comput., 5, 3211-3223 (2009)
[3] C. Scherer, N. Kinaret, K. Lin, M. Qaisrani, F. Post, F. May, D. Andrienko, Advanced Energy Materials, 14, 2403124 (2024)