[CP2K-user] [CP2K:14071] How to make coordinate file

Vasyl Stotskyi vasyl.... at gmail.com
Fri Oct 16 16:04:51 UTC 2020

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,
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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