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Introduction to QM/MM - Part 2
Автор: BioExcel CoE
Загружено: 25 июн. 2020 г.
Просмотров: 3 007 просмотров
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Introduction to QM/MM coupling schemes including the ones implemented in CP2K, covering:
Which are the different QM/MM coupling schemes?
What is electrostatic embedding?
What is the electron spill-out phenomenon?
How are QM-MM long-range interactions treated in CP2K?
This lecture was first delivered by Emiliano Ippoliti as part of the 2020 Remote BioExcel Summer School on Biomolecular Simulations course.
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