[DFTB-Plus-User] Fragmented optimized structure

[Bálint Aradi]

Dear Alessandro,

> Problem is, I need to reconstruct the "connected" molecules starting
> from the fragments obtained after the optimization, to perform other
> calculations on them. Does the DFTB+ suite provide a utility to do this?

You could specify ShowFoldedCoords = Yes in the Option block, which
would always fold the coordinates into the central cell, even if atoms
move over the boundary.

Best regards,

Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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