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

zako · 发表于 Post on 2020-2-19 06:03:47

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 · 发表于 Post on 2020-2-19 12:24:22

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

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

复制代码

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 · 发表于 Post on 2020-2-19 19:17:55

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 · 发表于 Post on 2020-2-20 06:15:26

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

snljty · 发表于 Post on 2020-2-20 11:04:42

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 · 发表于 Post on 2020-2-21 19:58:53

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.

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[Multiwfn使用咨询] Can we visualize the attractors generated by Multiwfn program using Gaussview ?