Center of mass velocity removal in cp2k

[Marco Gallo]

I am carrying a cp2k (AIMD)+plumed and I noticed that the atoms and the box is translated out of the box after 30 ps. Is this common, or there is a way to avoid this phenomenon.

Thanks for any help

Marco

[Muhammad Saleh]

Hi.

This is normal in cp2k, since it does not wrap the atom into the box, thus you might need vmd to wrap all atoms back to the box, (i.e., post processing of traj.xyz) 

Best
MuS

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