[CP2K-user] [CP2K:20051] Re: two questions about constraint atom

[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.
On Thursday 21 March 2024 at 08:55:32 UTC+1 zw wang wrote:

> 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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