electron-density

[Anna Anic]

Dear All,

I have a question concerning the analysis of the electron density cube file. How can I get the total number of electrons in a certain region of my system, meaning is there a tool that integrates the density for given z values? 

The system contains a salb+waterbilayer and I want to sum the values up between those boundaries. 

Thanks in advance

Greetings,

Anna

[Matt W]

https://www.cp2k.org/tools:cubecruncher

can probably be made to do most of what you want.

[Patrick Gono]

Dear Anna,

Assuming you have an orthogonal cell with interfaces parallel to the xy plane, you can use a script similar to the one attached to this response. I hope you are okay with Python.

The parsing of the cube file follows the cube file format explained here: http://paulbourke.net/dataformats/cube/

Yours sincerely,

Patrick Gono

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[Anna Anic]

Thank you very much,

I will try it.

Greetings,

Anna

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<integrate_cube.py>