[CP2K-user] [CP2K:16211] Freezing distinct coordinates/axes of two atoms

[ASSIDUO Network]

Just wanted to let anyone reading this later know that it worked. Thanks 
Matthias.

On Friday, October 15, 2021 at 11:07:33 AM UTC+2 ASSIDUO Network wrote:

> No, but I will try it now.
>
> On Friday, October 15, 2021 at 11:01:45 AM UTC+2 Matthias Krack wrote:
>
>> Did you try two separate &FIXED_ATOMS sections for each type of 
>> constraint?
>>
>>  
>>
>> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *ASSIDUO 
>> Network
>> *Gesendet:* Freitag, 15. Oktober 2021 10:44
>> *An:* cp2k <cp... at googlegroups.com>
>> *Betreff:* [CP2K:16045] Freezing distinct coordinates/axes of two atoms
>>
>>  
>>
>> Is there a way for me to freeze two different atoms alongside different 
>> axes?
>>
>> For example, I want to freeze atom 1's XY coordinates, while freezing 
>> atom 2's XZ coordinates. The following doesn't work:
>>
>>  
>>
>> &MOTION
>>
>>   &CONSTRAINT
>>
>>     &FIXED_ATOMS
>>
>>       COMPONENTS_TO_FIX XY
>>
>>       LIST 1
>>
>>       COMPONENTS_TO_FIX XZ
>>
>>       LIST 2
>>
>>     &END FIXED_ATOMS
>>
>>   &END CONSTRAINT
>>
>> &END MOTION
>>
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>> .
>>
>

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