QM/MM Hybrid Methods

Description

This lecture covers the integration of quantum mechanics (QM) and molecular mechanics (MM) in computational chemistry, focusing on CP2K software. Topics include electronic structure calculations, QM/MM schemes, performance optimization, multiple force evaluations, and combining QM and MM for atomistic simulations.

Official source

https://mediaspace.epfl.ch/media/0_vdpj7dwj

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Ontological neighbourhood

Physics

Mechanics: Classical mechanics

Physical quantities: Topics in physical quantities

Mathematics

Mathematical logic: Set theory

Algebra: Linear algebra

Chemistry

Computational chemistry: Topics in computational chemistry

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