Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
Lecture
Hybrid QM/MM Approaches
Description
This lecture introduces the Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches, covering topics such as partitioning the system, typical forms of MM potential, and practical implementation of QM/MM simulations. It explains the additive and subtractive schemes, the QM driver, and the QM/MM electrostatic interaction. The lecture also discusses the practical implementation of QM/MM simulations, the structure of the CPMD input file, and the importance of QM/MM consistency in electrostatics.
Official source
About this result
This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.