[CP2K-user] Could CP2K print the coordinate center of mass under periodic condition

Junbo Lu luju... at gmail.com
Tue Jul 13 03:50:21 UTC 2021


Hello everyone,
  I want to use CP2K to calculate diffusion coefficient. Does CP2K 
trajectory substrate the coordinate of center of mass? If not, we should 
know the coordinate of center of mass. But I search the CP2K manual, there 
is no way to print coordinate of center of mass.
  With my best regards,
  Junbo
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