Multiwfn forum / calculating the cavity diameter

Re: calculating the cavity diameter

dummy@example.com (sobereva) — Fri, 11 Oct 2024 10:42:16 +0000

Dear Louis-Charl,

3.7 is quite old and doesn't support this function.

3.8 has not been formally released yet. There is only 3.8(dev) available, and 3.8(dev) updates quite frequently, please pay attention to "last update" in Download page of Multiwfn website, and compare it with the "update date" shown when Multiwfn boots up.

Best,

Tian

Re: calculating the cavity diameter

dummy@example.com (Louischarlc0) — Fri, 11 Oct 2024 07:37:48 +0000

I am using both multiwfn 3.7 and multiwfn 3.8 dev. software but none of them takes the "cav" input. Is there any updated version that I can perhaps download?

Thank in advance

Regards
Louis-Charl

Re: calculating the cavity diameter

dummy@example.com (sobereva) — Thu, 10 Oct 2024 20:50:35 +0000

Dear Louis-Charl,

I think your Multiwfn version is too old. In the latest version, you can input "cav" in main menu.

Best,

Tian

calculating the cavity diameter

dummy@example.com (Louischarlc0) — Thu, 10 Oct 2024 16:40:10 +0000

Dear Prof. Lu

Hope you are good. I'm trying to calculate the cavity parameter but when I enter "cav" as stated in the manual then it dies on me, in spite of uploading a Pdb file. What can I do to fix this?

Thanks in advance

Regards
Louis-Charl