Dear Dr. Meng, 

Thank you so much for your detailed response and for providing the helpful links. I understand that ChimeraX’s minimization features are still a work in progress, and I appreciate your clarification. I will explore the Dock Prep tool and the available minimization options in ChimeraX.

Your guidance has been very valuable, and I truly appreciate your time and support. 

Best regards, 
Ahmed Morsy



On Monday, September 9, 2024 at 01:34:31 AM GMT+9, Elaine Meng <meng@cgl.ucsf.edu> wrote:


Dear Ahmed Morsy,
ChimeraX does have a Dock Prep tool,
<https://rbvi.ucsf.edu/chimerax/docs/user/tools/dockprep.html>

...but it does not have general minimization, sorry, that is still work in progress.  See the short list of features not yet in ChimeraX:
<https://www.rbvi.ucsf.edu/chimerax/progress.html>

There are some features in ChimeraX that can do a little minimization but it is not as complete as in Chimera.  See:
<https://rbvi.ucsf.edu/chimerax/docs/user/tools/mousemodes.html#openmm>
<https://rbvi.ucsf.edu/chimerax/docs/user/commands/tug.html>

There are dynamics in the ChimeraX ISOLDE plugin, but it may be for advanced users such as cryo-EM structural biologists.
<https://cxtoolshed.rbvi.ucsf.edu/apps/chimeraxisolde>

I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.                     
UCSF Chimera(X) team
Resource for Biocomputing, Visualization, and Informatics
Department of Pharmaceutical Chemistry
University of California, San Francisco


> On Sep 6, 2024, at 8:01 PM, ahmed morsy <ahmed_morsy86@yahoo.com> wrote:
>
> Dear Dr. Elaine,
>
>
> Greetings!
>
> I hope this message finds you well.
>
>
> I would like to inquire if ChimeraX offers options for fixing PDB files, specifically for correcting hydrogen bonds and performing energy minimization, in preparation for docking studies.
>
> I look forward to hearing from you and appreciate your guidance.
>
>
> Best regards,
> Ahmed Morsy