[CP2K-user] [CP2K:18142] Metadynamics: Periodic boundary conditions

Aditya Goyal goyal.aditya74 at gmail.com
Sat Dec 3 07:46:20 UTC 2022

Dear Cp2K users
I'm performing standard metadynamics simulations for my reaction system. I 
have attached 1.xyz files for you to look at. In the attached (1.xyz) file, 
a water molecule is moving away from the other molecule during the MetaD 
run. I'm running all calculations using the PERIODIC XYZ keyword for the 
unit cell in the input file.  The attached 2.xyz file is just a 1.xyz cell 
repeated in the x & y direction. In the 2.xyz file, a water molecule is 
clearly interacting with other molecule after repeating. So, are they still 
interacting through metadynamics, or are they far apart? I would need a 
hydrogen atom transfer between molecules for a complete reaction. Do 
periodic boundary conditions work during metadynamics?


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