CP2K wrap atoms back to the home unit cell in VMD

(c) Ravindra Shinde

The following set of commands in the VMD console will wrap back the atoms in the neighboring unit cells back to the home unit cell.

a, b, and c are the lattice constants in x,y and z directions.

pbc set {a b c} -all
pbc box
pbc wrap -all
Ravindra Shinde
Ravindra Shinde
Research Scientist

I am a theoretical and computational condensed matter physicist and quantum chemist. I have around 10 years of research experience, with 6 years in scientific code development. I have authored 16 research articles, 1 book, and peer-reviewed 25 manuscripts.



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