- ChimeraX-users - RBVI Mailing Lists

Camera Viewfinder
by Vytautas Raškevičius 29 Aug '23

29 Aug '23

Hi It would be nice to have camera viewfinder to make images. Like here: https://expertphotography.b-cdn.net/wp-content/uploads/2021/02/Viewfinder-v… So it would be much easier to put something in center exactly and so. VR

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How to reduce subdivision of the mesh?
by HL F 29 Aug '23

29 Aug '23

Dear ChimeraX Development Team, I hope this email finds you well. First and foremost, I would like to express my heartfelt gratitude for developing such a powerful and invaluable tool like ChimeraX. Your dedication to providing the scientific community with a free and versatile platform is truly remarkable. I am writing to inquire about a technical aspect related to exporting 3D models in ChimeraX. I'm using ChimeraX-1.1.1 to export protein meshes(surface model) into Blender. I've got a problem that the mesh is too smooth which means it has too many vertices. And that makes my Blender run very slow. Is there a way to reduce the subdivision(resolution/vertex number) of the mesh in ChimeraX? Thank you very much! Looking forward to your reply. Regards, Hualing [image: image.png]

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updating session with new version of model
by Alexis Rohou 28 Aug '23

28 Aug '23

Hi there, I have a nice figure saved as a .cxs session file. But I've since had to change the PDB file to refine the model. I think myself and others have asked this in the past, and there isn't a way to substitute one PDB file for another in a ChimeraX session file. Please correct me if I'm wrong. Failing that, I have to recreate the same display style (colors, ribbon vs sticks vs balls, etc) with the new PDB file. What I was thinking of doing is to save a series of files containing attributes' values from the original model (with option ModelId set to false), and then open these files back and read the attribute values into the new model. Things like display, draw_mode, color, ribbon_display, ribbon_color, etc. In principle, do you think this approach should work? One stumbling block: I can't seem to save the display attribute. Specifically, the following command: > save browse format defattr attrName a:display models #1 modelId false Gives the following output in the log: > One or more attribute values aren't integer, floating-point, string or > None (e.g. False); skipping those > Saved attribute 'display' of 0 atoms using match mode: 1-to-1 to > <filename_redacted> This is with version 1.6.1 (2023-05-09). I have tried with other attributes (e.g. draw_mode), and they seemed to work. What is the correct way to save the atom display attribute to file? Cheers, Alexis

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How allow a plugin to save a startup setting
by BARRY E DEZONIA 28 Aug '23

28 Aug '23

Hello, I am developing a plugin. One attribute my plugin has is an output directory. I want to save that value somewhere so that if you exit chimerax, come back in, and reload my plugin the output directory value will default to what it was during the last run, I've read a bit about session data and preference data and I don't think they get at what I want. I might be able to make my app save a data file in the installed plugin directory (and read it on startup) but maybe there will be things like permissions issues trying to do something like this. Any suggestions on how to do what I want to do?

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Re: [Chimera-users] Atlocs
by Elaine Meng 28 Aug '23

28 Aug '23

Hi Hernando, ChimeraX has an Altloc Explorer tool (also implemented as "altlocs" command) that lists all the residues with alt locs and allows switching which ones are used: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/altlocexplorer.html> The rules that ChimeraX uses for deciding which ones to show initially are described in that link, namely: "For each contiguous (through-bond) set of atoms with alternate locations, the location used initially is that with the highest average atomic occupancy, then as a tie-breaker, the lowest average atomic B-factor, and if a tie-breaker is still needed, by alphabetical order of the alternate location ID." We found that altloc A is not always the most occupied! So yes, this is a new feature of ChimeraX, but we also added the tool to make it easy to switch if you want to use a different altloc than what is shown initially. By the way: You may be interested that there is a chimerax-users(a)cgl.ucsf.edu list (CC'd here) specifically for asking questions about ChimeraX. Since ChimeraX and Chimera are two different programs with different behaviors, we try to somewhat separate the questions so that people won't get too confused! I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Aug 28, 2023, at 12:38 PM, Hernando J Sosa via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear ChimeraX, > > I have an atomic model with several chains that have residues with alternate locations A and B. I noticed that > while Chimera by default displays alternate locations A. ChimeraX for some chains display alternate locations A and for other chains alternate locations B. Why is this behavior different in Chimera and ChimeraX? Is this a novel feature of ChimeraX? I this is the case how ChimeraX decides which of the two alternate locations A or B to display? > > Thanks > > Hernando

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consult
by UehkVt 27 Aug '23

27 Aug '23

Hi, I am using ChimeraX on Linux OS.I think ChimeraX only has a single-line command window which isn't convenient for complex script. I want to know there are other ways to type multiple-line command and display protein structure whin ChimeraX at real time. could Jupyter notebook combine with ChimeraX? When we type command in Jupyter notebook, ChimeraX could display the result of the command.Could you tell me the method that can solve the above issue? Thanks! Sincerely!

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General developer questions
by BARRY E DEZONIA 25 Aug '23

25 Aug '23

Hello, I have been writing a plugin for ChimeraX. One feature it does now is read a PDB file, parse some info, and act on that data internally. I'd like to change it so that it can use information about a loaded PDB in ChimeraX. To this I have a couple questions: 1. Are there some basic docs on how someone could access a protein that is memory resident that was loaded from a PDB (i.e. just what data structures can I access programmatically related to a protein loaded with open(<pdbname>)). 1. How do I find the data structure(s) for the currently viewed or selected or ??? protein? I'd like someone to be viewing a protein and then launch my plugin which will use that protein and its data for the plugin's internal calculations. I'm sorry if this is noise. If there are good developer docs for these topics please feel free to point me in the right direction. Thanks.

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How to use ColorBrewer palette?
by Tianyang Liu (Staff) 25 Aug '23

25 Aug '23

Hello, I would like to colour my structure with the ColorBrewer palette using ChimeraX. But I can't seem to get it to work. I used the command: color bychain cartoons;palette Pastel1-9. The error message displayed is "Unknown command: palette Pastel1-9." Could you help me with this please? Many thanks, Tian

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Does getcrd return coordinates in pixels or in angstroms?
by Samuel Haysom 25 Aug '23

25 Aug '23

Hello, I am trying to determine the coordinates of a point on a volume for use in cryoSPARC (as described here for Chimera: Job: Local Refinement (Legacy) - CryoSPARC Guide<https://guide.cryosparc.com/processing-data/all-job-types-in-cryosparc/loca…>). I was wondering if the getcrd command returns coordinates in angstroms (as it did in Chimera) or whether they are in pixels? This was not specified on the getcrd documentation page as far as I could see (Command: getcrd (ucsf.edu)<https://www.cgl.ucsf.edu/chimerax/docs/user/commands/getcrd.html>). KR, Sam Samuel Haysom | Research Scientist | Biophysics Sosei Heptares | T: +44 (0)1223 949201 Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, United Kingdom The information in this e-mail is confidential and may be legally privileged. It is intended for the exclusive attention of the addressee stated above and should not be copied or disclosed to any other. If you have received this transmission in error, please contact the sender immediately, make no use of its contents and delete this message from your system. Contact and registered office address: Heptares Therapeutics Limited, Granta Park, Great Abington, Cambridge, CB21 6DG. Company No: 06267989.

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Changing Colors and Unable to Save as pdb File
by Natalia Tegenfeldt 25 Aug '23

25 Aug '23

I have been using chimerax to visualize the proteins I'm working with, and have been highlighting sections of the sequence and changing the color to highlight those sections, but when I try to save it as a pdb, it gets rid of the colors. Is there a different way to be able to keep a section highlighted/different color when I save it as a pdb file? Thanks!

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Question on Chemistry StackExchange regarding ChimeraX Python Log.
by nikolic＠uwm.edu 24 Aug '23

24 Aug '23

Hello, I'm developing a series of commands and presets for ChimeraX and run into the following trouble in self-support: https://chemistry.stackexchange.com/q/175802/136866 Thank you! Nickolas Nikolic

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Play a volume morph
by James Kizziah 24 Aug '23

24 Aug '23

Hi, I need to record a movie of a modified volume morph focused on a small part of much larger structure. Is it possible to just play an existing morph with a command? I can generate the morph, volume zone to a reference atomic model, and make it transparent to visualize the features I'm interested in, but how can I record the movie after accomplishing these steps? Incorporating the volume morph command in a movie-making script regenerates the original morph without zoning our transparency. Thanks! James

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ViewDockX Options
by Ute Roehrig 24 Aug '23

24 Aug '23

Dear ChimeraX Developers, thank you very much for developing and providing ChimeraX! I was wondering if you could make the ViewDockX command more user friendly, especially providing the following features: 1. When opening a docking results file (format SwissDock/Dock/Vina/Glide), launch the ViewDockX tool automatically 2. In the ViewDockX table, provide the possibility to select several poses by Shift+clicking on several lines in the table (the way it was working in Chimera) 3. Let the user automatize/customize the columns he wants to see by default (provide columns as option in the command line?) Thank you very much for considering these points, Ute -- Ute Roehrig SIB | Swiss Institute of Bioinformatics Unil, Quartier Sorge, bâtiment Amphipôle, 1015 Lausanne t: +41 21 692 40 86 - f: +41 21 692 40 65 Ute.Roehrig(a)sib.swiss<mailto:Ute.Roehrig@sib.swiss> - http://www.sib.swiss

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Re: Help with ChimeraX and dual extruder 3D printing
by Tom Goddard 24 Aug '23

24 Aug '23

Hi Billy, ChimeraX writes out the STL files using the coordinates in the ChimeraX scene, so the STL files contain aligned coordinates. The problem is your 3D printer software is changing the alignment. Here's an example of ChimeraX commands open 1eqz surf enclose protein surf enclose nucleic save histones.stl models #1.3 save dna.stl models #1.4 If you open these two STL files in ChimeraX you will see that they are aligned. The STL files only contain x,y,z coordinates and the format does not support any positioning transformations. So the 3D printer software cannot interpret the file in a different way. So your problem is to tell the printer software not to change the alignment given in the two files. Perhaps when you specify the origin in the printer software that origin is relative to the center of the surface bounding box, so it will center the two STL files differently. Tom > On Aug 23, 2023, at 9:40 AM, Dye, Billy via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > I have been using ChimeraX to generate STL files for 3D printing models of a variety of protein structures that I use in my biology classes. I recently acquired a dual extrusion printer which should allow me to print models in two different colors. For example, I am currently trying to print a nucleosome from RCSB model 7PFX such that the DNA is printed blue from one extruder and the histones white from the second extruder. I am exporting two different STL files from ChimeraX, one with the DNA and one with the histones, and I am attempting to slice with FlashPrint 5 software for a FlashForge Creator Pro 2 printer. However, when I import the two STL files into the slicing software, they are not aligned. Even if I position both at 0,0,0 coordinates, it is obvious that the DNA and histones are not lining up properly. Is there a way to export the two STL files from ChimeraX such that they have a common reference point or origin and will thus align with one another when both are placed into the slicing software? > > Many thanks for your consideration and advice, > Billy Dye > > <PastedGraphic-2.png> > > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

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Change default step size for volumes?
by Oliver Clarke 24 Aug '23

24 Aug '23

Hi, Is there any way in ChimeraX to change the default step size for volumes? There are volume commands (e.g. volume limitVoxelCount false) that look like they ought to do the trick but these only seem to apply to already opened volumes - is there a way to make it a persistent preference for newly opened volumes? In Chimera this was a setting in the Volume Viewer, but I can’t find an equivalent yet in ChimeraX in either the global settings or the docs for the volume command. Cheers Oli

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Saving the resolution of structure to a file
by Prathvi Singh 24 Aug '23

24 Aug '23

Hi Elaine, Is there a way to save the resolution of a protein structure to a file using command line, either in chimeraX or chimera? Thanks -- Prathvi Singh, Research Fellow, Department of Biological Sciences & Bioengineering, Indian Institute of Technology, Kanpur-208016

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Equivalent to "ac ri" in ChimeraX?
by Oliver Clarke 23 Aug '23

23 Aug '23

Hi, In Chimera, the accelerator “ri” selects intervening residues. This is convenient because one can select two residues (let’s say at the start and end of a domain) and then select all the residues between them without having to explicitly specify a residue range (I have this bound to the alias “selbetween”) in Chimera. Is there any equivalent accelerator in ChimeraX? Cheers OIi

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Help with ChimeraX and dual extruder 3D printing
by Dye, Billy 23 Aug '23

23 Aug '23

I have been using ChimeraX to generate STL files for 3D printing models of a variety of protein structures that I use in my biology classes. I recently acquired a dual extrusion printer which should allow me to print models in two different colors. For example, I am currently trying to print a nucleosome from RCSB model 7PFX such that the DNA is printed blue from one extruder and the histones white from the second extruder. I am exporting two different STL files from ChimeraX, one with the DNA and one with the histones, and I am attempting to slice with FlashPrint 5 software for a FlashForge Creator Pro 2 printer. However, when I import the two STL files into the slicing software, they are not aligned. Even if I position both at 0,0,0 coordinates, it is obvious that the DNA and histones are not lining up properly. Is there a way to export the two STL files from ChimeraX such that they have a common reference point or origin and will thus align with one another when both are placed into the slicing software? Many thanks for your consideration and advice, Billy Dye [PastedGraphic-2.png]

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Trackpad modifier to translate in z?
by Oliver Clarke 23 Aug '23

23 Aug '23

Hi, In Chimera, I have shift-two-finger-drag set to translate the view in Z. This is very useful for precisely navigating around large structures without reorienting the camera, particularly when the cofr is bound to the center of view. Is there any way to replicate this behavior in ChimeraX? Cheers Oli

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Add shortcuts to Model panel, log and Volume viewer to toolbar?
by Oliver Clarke 23 Aug '23

23 Aug '23

Hi, I love the ability to customize the home tab of the toolbar, but there are some other things that I would like to add there and I don’t see how. Is there any way to add shortcuts/icons for the model panel, the log and the volume viewer? The use case is that I prefer to keep all panels undocked, in order to maximize screen real estate when working on a laptop - having shortcuts to bring these up would be convenient. It would also be great to have a shortcut for either a specific alias, or a dropdown menu of aliases, for custom lighting/visualization modes defined in the startup commands. Cheers Oli

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W-9 Request, Belharra Therapeutics | For Chimera
by Belharra Therapeutics Purchasing 23 Aug '23

23 Aug '23

Hello, I've recently tried to reach out regarding Chimera. All of my emails have been returned as undeliverable. Can I please get you assistance with the following information for Chimera? * A copy of your W-9 (or W-8, W-8BEN, W-8BENE for International) * Contact for your accounting department * Our account number for us to reference on our PO's, or if we are to refer to our company name. * Sales or email address to submit PO's Thank you, Heath Jarred Earle Belharra Therapeutics, Inc.. - Purchasing belharra(a)iabuyer.com<mailto:belharra@iabuyer.com> Innovative Advancement, LLC Brand & Vendor Specialist Ph: 425-686-9566 Ext. 703 www.innovativeadvancement.com<http://www.innovativeadvancement.com/> [cid:image001.gif@01D9D5BC.E5247540] <https://www.facebook.com/Innovativeadvancement/> [cid:image002.gif@01D9D5BC.E5247540] <http://twitter.com/innoadvance> [cid:image003.jpg@01D9D5BC.E5247540] CONFIDENTIALITY NOTICE: The contents of this email message and any attachments are intended solely for the addressee(s) and may contain confidential information and may be legally protected from disclosure. If you are not the intended recipient of this message, or their agent, or if this message has been addressed to you in error, please immediately alert the sender by reply email and then delete this message and any attachments. If you are not the intended recipient, you are hereby notified that any use, dissemination, copying, or storage of this message or its attachments is strictly prohibited

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Regarding use of attribute assignment files and difference between ChimeraX and ChimeraX daily build
by SUHANI BHATTACHARYYA 23 Aug '23

23 Aug '23

Dear Team Chimera, I am a second-year undergraduate student at IISER, Pune. I have been using ChimeraX for some time. Earlier I have also used some older Chimera versions. They had the kdHydrophobicity under Render by Attribute for residues. However, ChimeraX does not. On reporting a problem, I was told to use attribute assignment files for kdHydrophobicity. I downloaded the file as .txt file with .defattr suffix. Then, following the instructions in the user guide, I tried to use the open command to start using the attribute file. But I was shown an error that no such file existed. I even changed the file location and checked with multiple directories, including where ChimeraX files are stored on my PC to try to open the file, but nothing has worked. Kindly provide clearer instructions on where to save and open the attribute assignment files. Thank you. Regards, Suhani Bhattacharyya

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Fwd: Help with ChimeraX and 3D printing
by Elaine Meng 23 Aug '23

23 Aug '23

Dear Billy, Please use the chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> mailing list to ask ChimeraX questions (CC'd here so you don't need to re-send) -- I am not sure of the answer, and others on the list have more expertise in this area. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > Begin forwarded message: > > From: "Dye, Billy" <Billy.Dye(a)volstate.edu> > Subject: Help with ChimeraX and 3D printing > Date: August 23, 2023 at 8:31:21 AM PDT > To: "meng(a)cgl.ucsf.edu" <meng(a)cgl.ucsf.edu> > > Hello > > I hope you might give some advice on using ChimeraX with dual extrusion 3D printing. > > I have been using ChimeraX to generate STL files for 3D printing models of a variety of protein structures that I use in my biology classes. I recently acquired a dual extrusion printer which should allow me to print models in two different colors. For example, I am currently trying to print a nucleosome from RCSB model 7PFX such that the DNA is printed blue from one extruder and the histones white from the second extruder. I am exporting two different STL files from ChimeraX, one with the DNA and one with the histones, and I am attempting to slice with FlashPrint 5 software for a FlashForge Creator Pro 2 printer. However, when I import the two STL files into the slicing software, they are not aligned. Even if I position both at 0,0,0 coordinates, it is obvious that the DNA and histones are not lining up properly. Is there a way to export the two STL files from ChimeraX such that they have a common reference point or origin and will thus align with one another when both are placed into the slicing software? > > Many thanks for your consideration and advice, > Billy Dye > > > >

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Regarding probeRadius
by Sakiat　Hossain 23 Aug '23

23 Aug '23

Dear Sir/Madam, Greetings. I am a nanomaterial chemist, and I would like to measure solvent accessible surface area (sasa) of my metal nanocluster using its single crystal x-ray diffraction structure. Specifically, I want to calculate H+ accessible surface area. I would appreciate it if you kindly let me know how to change probeRadius for calculating sasa in ChimeraX. I look forward to your kind help. Best, Sakia Hossain Tokyo University of Science, Japan Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

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Trackpad rotation
by Oliver Clarke 23 Aug '23

23 Aug '23

Hi, The trackpad zoom/rotation settings in ChimeraX seem very different from “old” Chimera. Is there any way to replicate the behavior from Chimera? Specifically, when I pinch to zoom in ChimeraX, I often find the view rotating a lot, unless I am very careful, which does not happen in Chimera. I have tried playing around with the trackpad twist sensitivity, but so far have been unable to find settings similar to the default in Chimera. Cheers Oli

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