QM/MM simulations

[hadi9827]

Hello,

I know that QuantumATK has the possibility for doing both MM and QM simulations. I want to know if there is the possibility of doing QM/MM simulations in ATK. In this simulation method you can choose a part of system for QM simulations while the calculations for other parts of the system will be MM. This method is very useful when size of  the system under study is large, yet you are interested in chemical reactions and bonding in a specific part of the system.
Thank you in advance.

Best regards,
Hadi

[mlee]

As I known, this is not working at the same time as you mentioned.
You can use DFT-MD as well as force field MD.
Or during the force field MD simulation, you can add the DFT step in a certain step.   
See an example, 14.3 section in the QuantumATK reference paper. https://iopscience.iop.org/article/10.1088/1361-648X/ab4007/meta

[hadi9827]

Thank you very much for the useful link