[chimerax-users] hbonds display problem

[Elaine Meng]

Hi Maciek,
If you show all atoms, it will show all the H-bonds that it reports, even if you don't have hydrogens.  However, there is one more issue.  Frequently there are two H-bond lines exactly in the same place because both donor -> acceptor and acceptor -> donor are both possible between the same two heavy (nonhydrogen) atoms.   You can see this if you write details to the Log or a file.  If you really really want to see a separate line for each possible predicted H-bond, however, you could add hydrogens first.  Then even though the same two heavy atoms could be each both donor and acceptor, the lines will be drawn to the specific hydrogens instead of to the heavy atoms.  However, you have may fewer total H-bonds predicted when explicit hydrogens are present, because then only their positions are used, instead of all the possible positions of inferred hydrogens.
I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.                       
UCSF Chimera(X) team
Department of Pharmaceutical Chemistry
University of California, San Francisco

> On Oct 8, 2021, at 1:16 AM, Maciej Basczok via ChimeraX-users <chimerax-users at cgl.ucsf.edu> wrote:
> 
> Hi Elaine,
> 
> thank you for your response! Unfortunately, this is a thing I have already tried. And atoms are even selected and highlighted after hbonds calculation.  I wonder if hydrogen atoms need to be added? Or the problem lies in the fact that user-defined assembly is loaded and only intra-submodel hbonds are displayed?
> 
> Once again, thank you for your time!
> 
> Best,
> 
> Maciek
> Od: Elaine Meng <meng at cgl.ucsf.edu>
> Wysłane: czwartek, 7 października 2021 18:24
> Do: Maciej Basczok <mmaciej.basczok at amu.edu.pl>
> DW: chimerax-users at cgl.ucsf.edu <chimerax-users at cgl.ucsf.edu>
> Temat: Re: [chimerax-users] hbonds display problem
>  
> Hi Maciek,
> Glad you like ChimeraX!
> 
> I'm guessing that you are displaying the RNA as simplified objects like tubes and slabs instead of atoms.  If you show the atoms, then all of the H-bonds will be shown.
> 
> You can do this by clicking the all-atom icon in the Nucleotides tab of the toolbar across the top, or command:
> 
> nuc atoms
> 
> If you only want to show all atoms for part of the molecule you can select that part before clicking the icon.  You can also make the command apply to selection, for example:
> 
> nuc sel atoms
> 
> See "nucleotides" command (I was using "nuc" above for short):
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Frbvi.ucsf.edu%2Fchimerax%2Fdocs%2Fuser%2Fcommands%2Fnucleotides.html&data=04%7C01%7Cmmaciej.basczok%40amu.edu.pl%7C851e235d140043e077ba08d989aefa22%7C73689ee1b42f4e25a5f666d1f29bc092%7C0%7C0%7C637692207413181946%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=02yyckn52a%2Fe0tRdK29QYpHOf5yAOI9TX9to7FmoUqU%3D&reserved=0>
> 
> I hope this helps,
> Elaine
> -----
> Elaine C. Meng, Ph.D.                       
> UCSF Chimera(X) team
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
> 
> 
> > On Oct 7, 2021, at 1:13 AM, Maciej Basczok via ChimeraX-users <chimerax-users at cgl.ucsf.edu> wrote:
> > 
> > Dear Expert,
> > at the beginning would like to thank you for developing such a wonderful tool as ChimeraX is! I have one problem, namely, when hbonds calculation is run on an RNA molecule with an option to display as pseudobonds, there are many hbonds detected, but displayed are only two of them. Do I keep doing something wrong? I would be very grateful for your help.
> > Kind regards,
> > Maciek
> 
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