[CP2K-user] [CP2K:17347] Dynamics with frozen translational and rotational DoFs

Mostafa Abedi abedimostafa755 at gmail.com
Thu Jul 21 15:13:38 UTC 2022

Hi Everyone,
I wonder if there is a possibility in CP2K to freeze the translational and 
rotational degrees of freedom of a group of atoms in AIMD simulations. What 
I have in mind is to do the dynamics for a solute in a box of solvent, 
while keeping the COM of solute fix and let it vibrate. Any comments and 
suggestions are greatly appreciated. Many thanks.


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