[CP2K-user] [CP2K:20270] Center of mass drinfting even using COMVEL_TOL 0

[pablo_francisco IBANEZ IBANEZ]

Dear all,

I am performing some simulations using water and a carbon structure. The 
carbon structure is supposed to be fixed (FIXED_ATOMS). However, when I 
include command  COMVEL_TOL 0, the carbon structure is not fixed, it 
vibrates or even drifts. Also, center of mass is not fix and it drifts in 
opposite direction to carbon structure.

My guess is that cp2k is considering the center of mass of the whole 
system, so maybe center of mass of the whole system keeps 0. I don't know 
how to make COMVEL_TOL 0 to work only on water molecules. I don't know why 
the carbon atoms that are fixed are able to move.

Does anyone have a clue?
Thanks in advance.

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