[CP2K-user] [CP2K:18778] how to treat water atoms (Wat) in cif files of minerals

[ABDELILAH AYAD]

BONJOUR
EST CE QUE TU AS TROUVER DES RESULTAS

Le ven. 28 avr. 2023 à 03:37, DMITRII Drugov <dresearcher1991 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]
>
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/9577a77d-3f28-448e-afa1-f9006a94d231n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/9577a77d-3f28-448e-afa1-f9006a94d231n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CACfhuVrg3vUg%2B4d%3DOTf4OPS6S%2BSz8iai4Q7MjnRgXA5Ex_gzJg%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230508/35f07948/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot 2023-04-28 at 12.30.26 pm.png
Type: image/png
Size: 948646 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230508/35f07948/attachment-0001.png>