Starts 29 May 2024 14:30
Ends 29 May 2024 16:30
Central European Time
CMSP Lesson Series (Atomistic Simulation Seminar Series): Polarizable embedding QM/MM: from properties to dynamics
Leonardo Building
Leonardo Building - Luigi Stasi Seminar Room
Lorenzo Cupellini
Dipartimento di Chimica e Chimica Industriale, Università di Pisa
This lecture series will cover the following topics:
- Introduction to Polarizable embedding QM/MM methods (QM/MMPol) as a technique to tackle complex systems.
- Theory and Applications of integrating QM/MMPol to describe electronic excitations and its interface with studying dynamics using the polarizable AMOEBA force field.
- Illustration of the use of OpenMMPol, a new open-source modular library that can be interfaced with QM codes to access polarizable QM/MM models.
[1] Bondanza et al., Phys. Chem. Chem. Phys. 2020; 22, 14433
[2] Nottoli et al., WIREs Comput Mol Sci. 2023; 13, e1674
[3] Bondanza et al., J. Chem. Phys. 2024; 160, 134106