two questions about constraint atom

[zw wang]

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.

[Beliz Sertcan]

Hi,

I don't know about Q1 but if you mean *-pos.xyz file by output file, you can ask to print the atomic kind rather than the element by 

&MD

  &PRINT

    &TRAJECTORY

      PRINT_ATOM_KIND T

...

this will give you the *-pos.xyz file with the kind name you specified. and in any case, in the standard cp2k output you should see that different numbers are assigned for each kind and this is what is printed under e.g. charges. For example, your kind CF1 will be kind 1 and CF2 will be kind 2, but they will keep the element name C.

[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...@gmail.com> 于2024年3月21日周四 15:55写道：

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