[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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