[CP2K-user] CELL size and xyz-file for an MD simulation

Николай Ткаченко nikolay.t... at gmail.com
Fri May 21 20:18:41 UTC 2021

Dear community,

We can define a system for MD simulation using an external .xyz file and 
parameters of the periodic cell like in this example: 

       ABC [angstrom] 12.42 12.42 12.42 
    &END CELL 
      COORD_FILE_NAME water.xyz 

I have two questions regarding this approach:

1) In this particular case, is it OK if the .xyz file contains coordinates 
in range from -6.21 to 6.21 A, and not from 0.00 to 12.42 A ?
2)  What will happen if I set the cell size smaller than the actual 
xyz-file that I have? For instance, I tried to launch a calculation with 
the cell size = 10.0 10.0 10.0 A, while my xyz file contained coordinates 
in range -11.0 to 11.0 A. CP2K allows me to launch this calculation without 
any warnings and errors. But what actually happens when the cell size is 
smaller than the xyz-file? 

Thank you for your help!

Sincerely, Nikolay.
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