[CP2K-user] Could I know which atoms are fixed during the MD from outfile?

[jt Yang]

Oops, sorry I missed one message in output, which said I have intramolecuar 
constraints XXX, which is 3 times number of atoms I fixed, for 3 dimensions 
xyz are fixed, so my first question is OK for me now,

And the second question still has no answer.

On Monday, November 11, 2019 at 10:14:57 PM UTC+8, jt Yang wrote:
>
> Hi,is 
>
> I'm a beginner of cp2k, and have some questions about fixed_atoms.
>
> 1. How could I know which atoms are fixed during the MD from outfile?
>       Of course I know those atoms I want to fix, but I'll be more 
> satisfied when sure it work in outfile.
>
> 2 Is there some easier way than 'LIST' to select fix atoms in AIMD?
>       In AIMD, when I have hundreds of atoms, use 'LIST' to select is not 
> convenient and easy to make mistakes, can I make my life easier? like use 
> kind name to select?
>
> Regards
>
> J.T.Yang
>
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