[CP2K-user] [CP2K:21778] Printing only QM subsystem in CP2K QMMM Run

[Jim Bachmann]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/8925786e-4f45-45b7-8797-f41345770476n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250826/77b440d2/attachment.htm>