Speaker
Prof.
Björn Baumeier
(Eindhoven University of Technology, Department of Mathematics and Computer Science & Institute for Complex Molecular Systems)
Description
Water is the most important solvent in biological systems. Yet majority of its properties are poorly reproduced by the most commonly used models. An ideal water model needs to accurately capture both structure and dynamics over a wide range of thermodynamic conditions.
To create such a model we attempted both coarse grained1 and atomistic parametrizations. Our experience shows the need for fitting to multiple target properities at different state points for the model to be both accurate and transferable.
- Rodríguez-López, T., Khalak, Y., & Karttunen, M. (2017). Non-conformal coarse-grained potentials for water. The Journal of chemical physics, 147(13), 134108.
Author
Mr
Yuriy Khalak
(Eindhoven University of Technology, Department of Mathematics and Computer Science & Institute for Complex Molecular Systems)
Co-authors
Prof.
Tonalli Rodríguez-López
(Departamento de Física, Universidad Autónoma Metropolitana)
Prof.
Björn Baumeier
(Eindhoven University of Technology, Department of Mathematics and Computer Science & Institute for Complex Molecular Systems)
Prof.
Mikko Karttunen
(University of Westrn Ontario, Department of Chemistry)
