[QE-users] How to use Quantum ESPRESSO for QM/MM simulation

[Yuvam Bhateja]

Greetings,

I am trying to do QM/MM simulations with MM part with LAMMPS and QM part with QE. It is mentioned on the LAMMPS website that it can only do the QM/MM with QE. I can use a linker layer like MDI by MolSSI which is a flag I need to pass while installing LAMMPS to enable it. However, I don't see any such option in QE to set it up as the QM engine. Can somebody help me with it?

Thanks
Yuvam Bhateja
Department of Chemistry, Materials and Chemical Engineering "Giulio Natta",
Politecnico Di Milano
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