Printing only QM subsystem in CP2K QMMM Run

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Jim Bachmann

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Aug 26, 2025, 8:47:12 AM (11 days ago) Aug 26
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Dear CP2K group members,

I am wondering if there is a print key, that prints only the QM Subsystem (at best including the link atoms) in a QM/MM simulation to a .xyz file each MD step?

I only found the function to print either all atoms, or to print the cube which contains the coordinates of the QM subsystem but still it is a little overkill to print a complete cube.

Sincerely
Jim Bachmann
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