[CP2K-user] [CP2K:18781] how to treat water atoms (Wat) in cif files of minerals

[DMITRII Drugov]

Not yet. I just manually added hydrogens to these W atoms and still work on 
the geometry optimisation.
I am not sure whether it will work.


On Tuesday, May 9, 2023 at 1:11:11 AM UTC+10 ABDELILAH AYAD wrote:

> BONJOUR
> EST CE QUE TU AS TROUVER DES RESULTAS 
>
> Le ven. 28 avr. 2023 à 03:37, DMITRII Drugov <dresear... at gmail.com> a 
> écrit :
>
>> Dear CP2K community, 
>>
>> I am trying to simulate the mineral/water interface and there are some 
>> Wat clusters files in the crystal of the mineral (inside the solid). I 
>> wonder how should I treat them in CP2K?
>> Should I manually create H2O molecules in Avogardo to substitute all Wat 
>> atoms or there is a better way to process to simulation?
>>
>> Here I attached a screenshot from the Vesta and cif file for the slab.
>>
>> I would really appreciate your expert opinion on this matter.
>>
>> Best regards,
>> Dmitrii
>>
>> [image: Screenshot 2023-04-28 at 12.30.26 pm.png]
>>
>>
>>
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