[DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.

[R.Perez Garcia]

Dear DFTB list,
I am wondering if any of you did use the cubemanip.py written by prof. Aradi? In my system I have two parts and I would like to see what is the difference of charge between the whole system and the sum of the two independent parts.
By doing something similar to this:
cubemanip '(($1)-(($2)+($3)))' total/WP/wp-abs2.cube parts/COPOLYM/WP/wp-abs2.cube parts/PCBM/WP/wp-abs2.cube >> finalDiff_b4.cube
I believe I can not get the right output as I get several warnings:
Warning: Nr. of atoms in 'total/WP/wp-abs2.cube' and 'parts/COPOLYM/WP/wp-abs2.cube' differ
Warning: Origins in 'total/WP/wp-abs2.cube' and 'parts/COPOLYM/WP/wp-abs2.cube' differ!
Warning: Grid vectors in 'total/WP/wp-abs2.cube' and 'parts/COPOLYM/WP/wp-abs2.cube' differ!
Warning: Grid vectors in 'total/WP/wp-abs2.cube' and 'parts/COPOLYM/WP/wp-abs2.cube' differ!
Warning: Nr. of atoms in 'total/WP/wp-abs2.cube' and 'parts/PCBM/WP/wp-abs2.cube' differ
Warning: Origins in 'total/WP/wp-abs2.cube' and 'parts/PCBM/WP/wp-abs2.cube' differ!
Warning: Grid vectors in 'total/WP/wp-abs2.cube' and 'parts/PCBM/WP/wp-abs2.cube' differ!
Warning: Grid vectors in 'total/WP/wp-abs2.cube' and 'parts/PCBM/WP/wp-abs2.cube' differ!
Do you have any idea how to tackle this issue? i.e. solve it within VMD, I mean performing the operations with the visualization tool..
Thank you very much for your attention.
Best regards: Rodrigo

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