[CP2K-user] How to calculate center of mass for CP2K trajectory

Junbo Lu luju... at gmail.com
Thu May 20 05:09:30 UTC 2021

Hello everyone,
  I am trying to calculate the center of mass for 64 waters system. How 
could I do that? Do I need to center the system? Or just use the original 
trajectory produced by CP2K?
  With my best regards,
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