Can we visualize the attractors generated by Multiwfn program using Gaussview ?

zako

Hello evebody,
I used the the program Multiwfn the perform the ELF analysis, can i used gaussview program to visualise the results ?
If it's possible, how can i do it ?

sobereva

Select "-3 Show information of attractors", you will see for example:

1. Attractor       X,Y,Z coordinate (Angstrom)            Value
   
2.      1   -0.02645886   -0.76730701   -0.48386484   0.998040455E+00
   
3.      2   -0.50271839   -0.02645886    0.41573648   0.926057050E+00
   
4.      3    0.50271839   -0.02645886    0.41573648   0.926057050E+00
   
5.      4   -0.02645886    0.76730701   -0.48386484   0.998040455E+00
   
6.      5   -0.02645886   -0.02645886    0.09823013   0.999836574E+00

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Copy the attractor coordinates from screen to a .gjf file, set atom name as X (dummy atom), then use GaussView to load the .gjf file, you will see attractors as purple spheres.

If you prefer to use VMD, you can choose "-4 Export attractors as pdb file", then drag the just generated pdb file into VMD, set representation as VDW and then properly change sphere scale, you will see attractors.

zako

Thank you very much Professor Tian Lu, but is there a possibility to make the process automatic because it will take a long time if we deal with a lot of molecules at the same time.  

zako

I tested an example of formaldehyde molecule, and the result is not good.

snljty

zako 发表于 2020-2-20 06:15
I tested an example of formaldehyde molecule, and the result is not good.

You can manually set Geom=Connectivity keyword and the connection relationship in gjf file, but a much better option is to forget GaussView and try VMD instead.

sobereva

zako 发表于 2020-2-19 19:17
Thank you very much Professor Tian Lu, but is there a possibility to make the process automatic beca ...

If you use column mode of e.g. Ultraedit or notepad++ to edit the gjf, such manipulation only takes several seconds for a system. So I don't  think it is necessary to develope a new function to automate this procedure.

Using VMD is always a better choice. It is not only free-of-charge but also much more flexible and much more powerful than GaussView.