What is QM/MM simulation ?

Shilendra Kumar Sharma @Shilendra_Sharma2

11 November 2016 1 3K Report

What are the additional features and benefits of QM/MM simulation over QM and MM simulation ? What properties of materials need QM/MM simulation ?

What are the available codes for QM/MM simulation.

Gyorgy Banhegyi

QM/MM usually stands for quantum mechanical/molecular mechanics calculations. QM can be done at semiempirical or at ab initio level (the latter requires more memory and time). Molecular mechancis can be used up to very large systems, as e.g. enzymes.

https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling

https://en.wikipedia.org/wiki/QM/MM

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