Hello,
I am not sure about the Openbabel GUI, but for your application maybe the
Avogadro software would be more useful. It is built on top of the
Openbabel API, so it still has access to the file formats. It can
visualize and let you actually watch the optimization take place:
https://avogadro.cc/docs/tools/auto-optimize-tool/
Though if you are writing a script to prepare several structures, the
command line Open Babel tool may be more powerful.
Regards,
Ben Bucior
Northwestern University
On Wed, Feb 28, 2018 at 2:32 AM, 윤준곤 <unjo...@naver.com> wrote:
> Hello,
>
>
>
> I am studying virtual screening and found that Openbabel GUI could be an
> useful method for ligand preparation.
>
>
>
> Actually, I could access some ways to change file format, very useful for
> me.
>
>
>
> However, I can't find any method for ligand energy minimization in
> Openbabel GUI. Only I could find was using command line.
>
> explained here https://open-babel.readthedocs.io/en/latest/
> Command-line_tools/babel.html#forcefield-energy-and-minimization
>
>
>
> Is there any special method for energy minimization in Openbabel GUI?
>
> I wonder if I could use command line in Openbabel GUI or just select
> options relating with it or some other ways for it.
>
> I rather hope I did not find some easy way for it by my mistake.
>
>
>
> I'm using Win10 (64bit) and Openbabel GUI 2.4.1 version.
>
>
>
> Hopefully, I'll wait for any help for it.
>
>
>
> Thank you
>
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