[CP2K-user] Wrapping coordinates in xyz or cube files?

Arthur France-Lanord arthur... at gmail.com
Wed Jun 2 12:21:48 UTC 2021


Hi there, 

Is there a way to wrap coordinates in XYZ outputs (CP2K_INPUT / MOTION / 
PRINT / TRAJECTORY), or in CUBE files such as the ones produced 
by CP2K_INPUT / FORCE_EVAL / DFT / PRINT / E_DENSITY_CUBE? 

I can post-process these of course, but was curious to know if there was a 
way to achieve this at the print level. Especially for CUBE files, which I 
usually visualize using vesta instead of vmd. 

thanks! 
Arthur
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