Difference in Electron density

Marcella Iannuzzi marci... at gmail.com
Fri Aug 15 22:49:43 CEST 2014


Hi Pankaj Mishra,

you can easily find information on the format of cube files on the web.
Anyway, for simple operations with cube files, you can use the cubecruncher 
program, which is
distributed with cp2k. It can be found in cp2k/tools/cubecruncher.
Just compile it and run without any input to get some hints on how to use 
it and on the available options.

Regards

Marcella

On Friday, August 15, 2014 4:51:59 PM UTC+2, Pankaj Mishra wrote:
>
> Dear All,
>
> I am calculating the electron density which is written in the cube file. I 
> can load in vmd and visualize.  I want to take the difference between two 
> different cube files. I am not very familiar with cube files. So i am not 
> clear about how to take the
> difference between two cube files. Is there any way to visualize the 
> difference in VMD or any other software?  If someone can explain how to 
> take difference, it will be really helpful.
>
> Thank you so much
>
> with regards
>
> Pankaj Mishra 
>
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