[CP2K-user] [CP2K:20516] AIMD with "constrained" coordination numbers
'T. Tugwell' via cp2k
cp2k at googlegroups.com
Mon Jul 29 14:15:00 UTC 2024
Hi all,
I am trying to run AIMD where I am want to assign a CV of coordination
number to a carbene carbon. I then want to limit the coordination number to
other carbons or hydrogens in the system. Does anyone know how this can be
done in cp2k?
Best,
Thomas
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