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标题: Can we visualize the attractors generated by Multiwfn program using Gaussview ? [打印本页]
作者
Author: zako    时间: 2020-2-19 06:03
标题: Can we visualize the attractors generated by Multiwfn program using Gaussview ?
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 ?
作者
Author: sobereva    时间: 2020-2-19 12:24
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
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.
作者
Author: zako    时间: 2020-2-19 19:17
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.  
作者
Author: zako    时间: 2020-2-20 06:15
I tested an example of formaldehyde molecule, and the result is not good.
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作者
Author: snljty    时间: 2020-2-20 11:04
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.
作者
Author: sobereva    时间: 2020-2-21 19:58
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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