[CP2K-user] electron-density

Matt W mattwa... at gmail.com
Wed Jul 17 08:24:35 CET 2019


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

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

On Wednesday, July 17, 2019 at 8:56:19 AM UTC+1, Anna Anic wrote:
>
> 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
>
>
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