[CP2K-user] [CP2K:20047] two questions about constraint atom

zw wang wangzw.work1 at gmail.com
Thu Mar 21 03:32:32 UTC 2024


Hi
I'm trying to perform AIMD with a constraining system. In order 
to distinguish the constraining atoms(name CF1) with the same element (C), 
I changed the name of the constraining atoms. I met some problem about it.
Q1:I've found that cp2k can only constrain atoms with atomic index. Can 
cp2k constrain atoms with atomic name? if it can do it, how to set it?
Q2:   Why did I set the different atomic names(CF1) when I didn't keep them 
in output file, and they became the element names(C)?
The input and output are attached.

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