As I had mentioned in Section 4.12.6 of Multiwfn manual, you can directly use Multiwfn to extract a cluster, VMD is not needed.

I want to study the intermolecular interactions between neighboring molecules within a cluster.

You didn't use the command at correct place, and I don't know what you want to do.

The link below is what I got from VMD when I select an atom within the supercell cluster by following the steps in section 4.2 of the tutorial.

Molden file is a plain text file. You can compress it and upload to a netdisk, then paste download link here.

Best,

Tian

I'm struggling to upload the file. Maybe because its a notepad file.

Regards
Louis-Charl

Dear Louis-Charl,

Please provide me your .molden file, I will check.

Multiwfn works for any kind of system.

Best,

Tian

Dear Prof Lu

I followed the steps in section 4.1 of the tutorial and was able to generate a .molden file. As I was unable to open this molden file directly with multiwfn, I decided to edited it via notepad and enter the [cell] information that are supplied in this tutorial. However, I was still unable to open this file via multiwfn and found out that previous molden files e.g. A.molden, AT.molden etc. that I was able to open via multiwfn were also affected. Is this code only applicable for the H2O molecule that is described in the tutorial or can it be expanded to larger organic systems?

Thanks in advance

Regards
Louis-Charl