[CP2K-user] [CP2K:20057] two questions about constraint atom

[rongz ma]

Hi

About Q1, maybe you need a python script to adjust the ordering of atoms in
your .xyz file, instead of selecting specific atomic name



zw wang <wangzw.work1 at gmail.com> 于2024年3月21日周四 15:55写道：

> 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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