[chimerax-users] Analysis of Hydrogen bonds in multi-model pdb

[Enrico Martinez]

Right, thank you very much Elaine!
Cheers,
Enrico

чт, 31 мар. 2022 г. в 18:29, Elaine Meng <meng at cgl.ucsf.edu>:
>
> Hello,
> ChimeraX doesn't have options for those specific tasks -- instead you would need to write your own script(s) to post-process the output log file.
> Best,
> Elaine
> -----
> Elaine C. Meng, Ph.D.
> UCSF Chimera(X) team
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
>
> > On Mar 31, 2022, at 2:49 AM, Enrico Martinez via ChimeraX-users <chimerax-users at cgl.ucsf.edu> wrote:
> >
> > Dear ChimeraX users!
> > Another question related to the analysis of the multi-model pdb
> > obtained from protein-ligand docking calculations. I am using ChimeraX
> > to visualise protein-ligand interactions between each pose predicted
> > by docking and protein in my script:
> >
> > # calculate H-bond in first 10 frames of the multi-model pdb
> > hbonds #1.1-10&protein restrict #1.1-${hb_poses}&ligand coordsets
> > false interModel false makePseudobonds false log true intraRes false
> > saveFile output.log
> >
> > Is it possible to print (or save somewhere?)  the number of the state that has
> > 1) the maximal number of the hydrogen bonds?
> > 2) has a particular hydrogen bond of my interest?
> > Cheers,
> > Enrico
>