[CP2K-user] [CP2K:14072] How to make coordinate file

[sumit agrawal]

Dear Vasyl,

Thanks for the answer. So I have to manually draw 100 molecules of water
and methanol in Avogadro? Actually,  I am more comfortable with gauss
views. So can i make a coordinate file in gusse view then pre optimize in
the avogadro ?


On Fri, Oct 16, 2020 at 9:04 AM Vasyl Stotskyi <vasyl.... at gmail.com>
wrote:

> Dear Sumit Agrawal,
> You can create some model in Avogadro. There you can pre-optimize it with
> force fields, and save as .xyz file. In CP2K, then you can read coordinates
> from .xyz file. Please, read manual for this (
> https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html
> <https://link.getmailspring.com/link/FC05854F-A2E3-45BD-9677-A12F225F42A8@getmailspring.com/0?redirect=https%3A%2F%2Fmanual.cp2k.org%2Fcp2k-7_1-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FTOPOLOGY.html&recipient=Y3Aya0Bnb29nbGVncm91cHMuY29t>
> ).
> Best regards,
> Vasyl
> On Oct 16 2020, at 11:27 pm, sumit agrawal <sumitag... at gmail.com>
> wrote:
>
> Hii,
>
> I have recently installed cp2k in windows. I just did some exercise which
> is available on cp2k website. Now I want to do some bulk phase vibrational
> analysis. I want to make a coordinate file in which 100 water molecules and
> one methanol molecule is present. This methanol molecule is present in
> between water molecules. So how to make a coordinate file for this system.
>
> Can I use gauss view to make the coordinate file?
>
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