- ChimeraX-users - RBVI Mailing Lists

Re: [chimerax-users] [Chimera-users] Get rotation between two views?
by Elaine Meng 11 May '22

11 May '22

Hi Oliver, Not exactly -- the closest thing I can think of is ChimeraX command "view matrix" but then you'd have to figure it out by comparing the camera matrices given for the two views, if that's even possible. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#matrix> When I make figures that differ by N-degree rotation I have to just save one view, then use a command to make that exact rotation, and then save another view before saving the session. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 10, 2022, at 8:50 AM, Oliver Clarke via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > In either Chimera or X, is there a way to obtain the orientational relationship between two views? > > E.g. if I have two views saved, I would like to be able to say "view 1 is related to view 2 by a 45deg rotation about X and a 25deg rotation about Y" - this would be very useful for figure making/writing purposes. Does this exist? > > Cheers > Oli

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select atoms nearest to chain
by Pranav Shah 10 May '22

10 May '22

Hi Elaine, How does one select atoms on one chain that are close to another chain based on a distance cut off? for eg: chain A and B form an interface. I now want to know which residues on chain A fall within a distance of 4Å from chain B and vice versa. Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

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AlphaFold colouring of models predicted outside of ChimeraX
by James Hodgkinson-Bean 10 May '22

10 May '22

Hi Recently I’ve been performing batch AlphaFold predictions on colab. I was wondering if it’s possible to apply the confidence colour pallete to these structures in chimera if they have not been predicted in ChimeraX directly? Thanks, James.

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exporting crosslinks histogram
by Pim Huis in 't Veld 10 May '22

10 May '22

Dear ChimeraX team, I am analysing multiple datasets generated using crosslinking-ms, loaded as separate pseudobond files on my model. The crosslinks histogram plots works just fine and I’d now like to put some plots neatly side-by-side. My questions: - can the histogram be saved or exported? Ideally as an svg or pdf file. But png or jpg would also already be useful. I could export the .pb files and plot them elsewhere, but that seems like a workaround. - is it possible to specify the x and the y axis of the generated histograms, as well as the bin size? This would be helpful to show them side-by-side. Many thanks in advance, Pim -running v1.2.5 on mac os catalina 10.15- --- Pim J. Huis in ’t Veld, PhD Postdoctoral researcher in the lab of Andrea Musacchio Dept. of Mechanistic Cell Biology Max Planck Institute for Molecular Physiology ---

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Align Structures at Specific Residues
by Cameron Larson 10 May '22

10 May '22

Hello, I would like to know how to align structures at specific residues. For example, how do I align an ion channel at the selectivity filter instead of aligning the entire structure? Does this ability exist with chimeraX? -Thanks CL

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exporting crosslinks histogram
by Pim J. Huis in t Veld 10 May '22

10 May '22

Dear ChimeraX team, I am analysing multiple datasets generated using crosslinking-ms, loaded as separate pseudobond files on my model. The crosslinks histogram plots works just fine and I’d now like to put some plots neatly side-by-side. My questions: - can the histogram be saved or exported? Ideally as an svg or pdf file. But png or jpg would also already be useful. I could export the .pb files and plot them elsewhere, but that seems like a workaround. - is it possible to specify the x and the y axis of the generated histograms, as well as the bin size? This would be helpful to show them side-by-side. Many thanks in advance, Pim -running v1.2.5 on mac os catalina 10.15-

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Crossfade just one element
by Rabuck-Gibbons, Jessica 09 May '22

09 May '22

Hello, Would there be a way to apply crossfade ust one part of the model while making a movie? For example, I’m trying to make a movie of several different ligands in one protein. In Chimera, I can show or hide the ligands over a certain number of frames, but this functionality doesn’t seem to exist in ChimeraX. Crossfade is the closest command, but it crossfades the rocking motion as well as the show and hide motion. Is there a way to get around this? Thanks, Jessica [cid2741084884*image001.png(a)01D84823.06CD9060]<https://www.takeda.com/> [cid2741084884*image002.jpg(a)01D84823.06CD9060]<https://www.takeda.com/> Jessica Rabuck-Gibbons Scientist I, Structural Biology Drug Discovery Sciences Takeda Development Center Americas, Inc. (TDCA) 9625 Towne Centre Drive San Diego, CA 92121 USA jessica.rabuck-gibbons(a)takeda.com<mailto:jessica.rabuck-gibbons@takeda.com> The content of this email and of any files transmitted may contain confidential, proprietary or legally privileged information and is intended solely for the use of the person/s or entity/ies to whom it is addressed. If you have received this email in error you have no permission whatsoever to use, copy, disclose or forward all or any of its contents. Please immediately notify the sender and thereafter delete this email and any attachments.

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Side by side view in ChimeraX (like pymol grid_mode)
by Thibault TUBIANA 06 May '22

06 May '22

Hello all :-) In ChimeraX, is there a way to display multiple models into the same windows like the "grid_mode" mode in Pymol ? Thank you! Best regards, Thibault Tubiana.

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Chimerax scripting error and passing user supplied arguments
by Ryan Woltz 06 May '22

06 May '22

Dear community, I'm sorry if this is a repeated question, I've seen a few posts about taking in a file for the command line and doing some things then exiting. I got most of this down and I'm sure at this point it is just a matter or correcting a few lines of code. I'm trying to automate a protein modeling protocol and I have 1000 decoys at this point. Now I need to insert the 5 metals into 5 different pockets into all my decoys for a final relax before selecting my top model. I have a template pdb with all the metals in place. For 4 of these metals I have used rosetta align mover to align a decoy onto the template around a single metal binding site, save the pdb, then add on the metal coordinates then repeat for the next binding site. So this method works because the chain is continuous around these metal binding sites. However the final metal binding site is in the center and coordinated by 4 chains coming together and the positioning needs to be very precise. Chimera or chimerax solves this very well but I don't know how to put this into a script. I have a few solutions if someone can help me edit this to work. My script (chimera-data-processing.cxc) looks like this right now. cd results/ open S_0001_X-4-all-chain-A.pdb ###X = 1-1000 open hsk2-cam-homology-from-map-refined-6cno-alignment-template-1-all-chain-A.pdb info align #1:240-244,765-769,1290-1294,1815-1819@o to_atoms #2:240-244,765-769,1290-1294,1815-1819@o matchAtomNames true; wait 300 save S_0001_X-4-all-chain-A-sf-aligned.pdb #1 format pdb relModel #2; wait 30 cd ../ close quit This script is perfect if run for have a single model with the exact name written into the script after typing: chimerax-daily --nogui chimera-data-processing.cxc I have two main solutions A) run a while loop that counts down and passes a filename to chimerax: while ( X < 1000 ) chimerax-daily --nogui chimera-data-processing.cxc S_0001_X-4-all-chain-A.pdb hsk2-cam-homology-from-map-refined-6cno-alignment-template-1-all-chain-A.pdb Where in the chimerax script I take the arg1 (S_0001*.pdb) and arg2 (hsk2*.pdb)(assuming chimera-data-processing.cxc is arg0) and modify to look like this: open $arg1 open $arg2 ... save $arg1-sf-aligned.pdb #1 format pdb relModel #2; wait 30 Option B is to use the foreach command described in the open command documentation ( https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html) However, a copy and past of that command: *open myscript.cxc foreach ~/data/*.cif * *or* *open chimera-data-processing.cxc foreach results/S_0001_*-4-* all-chain-A.pdb results in this error: Missing filename suffix foreach I also tried this: chimerax-daily --nogui chimera-data-processing.cxc foreach results/S_0001_*-4-all-chain-A.pdb But it just runs the command. this seems to ignore everything after the first filename. I also read that if I used foreach inside the script I could use $file to replace the filename it is currently working on, would there be a way to fave $file1 and $file2? to automate this I'd also like the change the name of the template file I'm aligning to. I also attempted the python method using sys.arg = arg[1] then running things but I couldn't get it to work because I have no experience in python. What is the suggested way to complete this task? Again this is in a much larger script with user inputs so ideally it would look like this in a script (very shorthanded just for the concepts). I can also run a python command script in my bash sctipt pdb transformations if (y = 5) ###alignment metal number) while ( x < 1000) ###arg0 = command script arg1 = pdb to align arg2 = template pdb with metals chimerax-daily --nogui chimera-command-script.cxc $filenamebase$x-$alignmentnumber-*.pdb $template.pdb ###strings for variables are provided when script is initialized. ###code to extract metal coords for S_0001_$x-4-*.pdb done fi chimera-command-script.cxc: open arg1 open arg2 align model #1 to model #2 on specific atoms save arg1-new-filename.pdb close exit if someone would like a follow-up email with my attempt at chimera python sctipt using runcommand I'm very happy to supply that as a foundation to help fix, I just thought this one is easier to fix since it is really close, the script works but only for 1 pdb at a time. Apologies for bad scripting terminology and confusion with python, I've had to teach coding to myself so I might have misused terms. Thanks for any help that can be given, Ryan

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volume threshold-level
by Dmitry Semchonok 05 May '22

05 May '22

Dear colleagues, Is there a tool in chimeraX that can set the correct volume threshold level when the Molecular weight of the molecule is known? Thank you! Kind regards, Dmitry

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transparency vs. opacity
by Pranav Shah 04 May '22

04 May '22

Hi Elaine, I am trying to control the opacity/transparency of maps..however it seems to me that these two different concepts within the framework although they are used to achieve the same effect... My understanding is that transparency controls the surface being displayed whereas opacity controls the opacity of the color assigned to the surface. Is there room to unify these two concepts in ChimeraX? On an operational level, how do I control the opacity of a color in chimeraX commandline? Currently I am assigning colors based on hexcodes for specific shades... but there isnt a way to take into account the opacity of that shade with hexcodes only... Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

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fitmap
by Dmitry A. Semchonok 04 May '22

04 May '22

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Color by RMSD for nucleic acid
by Rundlet, Emily 03 May '22

03 May '22

Hi ChimeraX developers, Is there a way to color nucleic acids by seq_rmsd? When I use the following, no atoms are colored. mm #1 to #2 matrix Nucleic showAlignment true color byattribute seq_rmsd #2 Thank you in advance for your help! -Emily ________________________________ Email Disclaimer: www.stjude.org/emaildisclaimer Consultation Disclaimer: www.stjude.org/consultationdisclaimer

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security bug in ChimeraX 1.1 and earlier on WIndows
by Greg Couch 03 May '22

03 May '22

FYI, ChimeraX uses the Qt user interface toolkit, and recently a security bug was found in it on Windows. It affects ChimeraX 1.1 and earlier. See https://kb.cert.org/vuls/id/411271 for details. Our recommended fix is to update to the current version of ChimeraX. -- Greg

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Help pages tool hyperlink from Tool index
by William Hofsøy 02 May '22

02 May '22

Hi, I am currently writing some help pages for my tools and noticed that on the Tool index page in the chimerax help pages my tools get listed but not hyperlinked to the pages I write. Is there a way I can fix this? I also noticed that my commands are not listed here. --William

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Dali server alignment
by HONG ZHAN 02 May '22

02 May '22

Dear all, I am trying to align molecules based on Dali server output. However, I can’t download the superposition results from the Dali server webpage (or anyone know?), but I can generate an alignment file with 2D structural alignment from the Dali server. Is there a way to use matchmaker to superpose molecules based on output alignment from Dali server? How to run structure conservation calculation to color the molecule? If I just give Dali’s alignment file, it still calculate conservation based on sequence not structure. Best, Hong

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Re: [chimerax-users] ChimeraX question
by Tom Goddard 29 Apr '22

29 Apr '22

Hi Ryan, ChimeraX has a "morph" command. Here's an example using it open 2vaa open 2vab matchmaker #2 to #1 morph #1,2 save morph.pdb model #3 allCoordsets true Morphing of course only contains the atoms that are in both structures. So if you have an unbound and a bound state, and the bound tapasin is only in one structure then it will not be included in the morph since there is nothing to morph it to in the unbound state. You can delete chains that the two structures do not have in common before morphing, or you can use the same true option to the morph command "morph #1,2 same true" which will ignore chains which do not appear in both structures. Tom > On Apr 29, 2022, at 9:28 AM, Kissinger, Ryan (NIH/NIAID) [C] <ryan.kissinger(a)nih.gov> wrote: > > Hi Tom, > > I’m trying to create a morph animation in ChimeraX and I am having a lot of trouble finding decent tutorials online. I have pdb entries for unbound MHC1 and Tapasin and bound MHC1 and Tapasin. If possible I would like to morph between the bound and unbound forms. I would like to do this with ribbon and the atomic models. Any advice? > > Best Regards, > > Ryan

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Re: [chimerax-users] ChimeraX crossfade
by Elaine Meng 28 Apr '22

28 Apr '22

> On Apr 27, 2022, at 9:43 AM, Daisy Sassoon <DES867(a)student.bham.ac.uk> wrote: > > Hi Elaine, > I hope you are well. > I am currently making an animation using chimeraX and am having some issues using the crossfade command. Crossfade will successfully fade colour changes until I try and record the animation. When using movie record/encode, the crossfade function blacks out the entire screen. I have tried extending the wait times after but this does not change anything. > Do you have any advice? > > My code is shown below: > [... edited out by Elaine ...] > > Many thanks, > Daisy > > Sent from Mail for Windows Hi Daisy, I don't know why it doesn't work for you. I tried your script and for me, the recorded movie looks the same as what is shown interactively. Unless you are including data that needs to remain private, it is best to send questions to chimerax-users(a)cgl.ucsf.edu so that any other experts can respond, or if it is a bug, use Help... Report a Bug instead of sending e-mail. (Report a Bug will still send notifications to the team, including any information you type into the dialog plus other information like what ChimeraX version you are using and on what type of computer. It may be an issue with the graphics on your specific system.) I'm CC-ing chimerax-users(a)cgl.ucsf.edu on this reply but omitting your script in case it needs to remain private. However, here are some specific notes on the script: (1) the "view 3" command causes an error so I had to comment it out of your script to try it (2) there is no reason to "select all" unless you really want a green outline around everything, including the 2D label text (3) although your "crossfade 100" command works fine for me both with and without recording, you could also try using "movie crossfade frames 100" ... however, the results are slightly different. The crossfade command shows movement at the same time as the fade, whereas the movie crossfade command does not show any movement during the color fade. They are both valid commands, just different ones. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crossfade.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/movie.html#crossfade> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Apple silicon (M1 chip) native version?
by Jeffrey D. Hartgerink 28 Apr '22

28 Apr '22

Are there any plans for an Apple Silicon (M1 chip) native version of ChimeraX? While things work ok via the Rosetta emulator, it would be great to have the performance from a native app. -------------------------------------- Jeffrey D. Hartgerink, Ph.D. Prof. of Chemistry and Bioengineering Rice University, MS 602 6100 Main Street Houston, TX 77005 jdh(a)rice.edu / 713-348-4142 hartgerink.rice.edu

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Can not save image as tiff format
by 张宁 27 Apr '22

27 Apr '22

Hello ChimeraX group, I want to save the image as tiff format, but it gives me the error "No map chosen to save", could you please help me address this issue? here are two screenshots. Thanks, Ning

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Re: [chimerax-users] [Chimera-users] Questions in ChimeraX comparing with Chimera
by Elaine Meng 27 Apr '22

27 Apr '22

Dear Long Gui, (1) There is no way to open more than one session file in the same instance of ChimeraX, sorry. You can open multiple data files, of course, and have multiple maps, structures, etc. all at the same time, just not from multiple session files. (2) I'm told that the current way to show solid style (also called image style in ChimeraX) planes with zero transparency is to use command volume #2 colormode l8 (the last thing is the letter L except lowercase l and the number 8). See image display options: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#dispsolid> Theoretically the following command should also work but currently does not: volume #2 transparency 0 ...although a low almost-zero number should work: volume #2 transparency 0.01 See general display options: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#general> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 27, 2022, at 11:25 AM, Long Gui via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear Chimera users, > > I have been recently transferring to ChimeraX from the conventional Chimera and I am currently struggling with two features existing in Chimera but not in ChimeraX. > > • How could I combine two or several different ChimeraX files? I have been doing in Chimera as I was opening new chimera files by "Files...Open...", this is a window pop-up as the following and if I click "No", the new Chimera will be added to the cold Chimera as the old one was not closed. However, when I performed the similar operation in ChimeraX, there is no such window and the new ChimeraX would REPLACE the old one. I wonder if there is a way (probably using command to open? but I did not find the correct open options.) to open the new ChimeraX without closing the old one? > <save.png> > • I am also working with tomogram slices and cellular segmentation. Previously, in Chimera I can set this Transparency value to 0 and the Plane of the tomogram will be totally opaque. Now in ChimeraX I have used the command "transparency #2 0" (#2 is the tomogram files) but it still look quite different from my previous images in Chimera. Is there a way to set it up in ChimeraX so it could look similar as before? > <Transparency.png> > > Thanks again and I am very grateful if any advice or help could be provided. > > Long Gui, Ph.D. > Postdoc Researcher, Nicastro Lab > University of Texas Southwestern Medical Center

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Identifying residues based on PAE plot?
by mailman-bounces＠cgl.ucsf.edu 27 Apr '22

27 Apr '22

From: "Jan Gebauer" <jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de>> Subject: Identifying residues based on PAE plot? Date: April 27, 2022 at 3:04:30 AM PDT To: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> Reply-To: "Jan Gebauer" <jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de>> Hi everyone, love the "new" work in the dailys for ChimeraX and visualising the PAE and pLDTT scores. As I calculate my AF structures on my own, this helps a lot to analyses the structures. I have one question/suggestion however: If I select a region in the PAE plot, it gets coloured in the the "3D-view", however, I found no way to actually get the residues number or a proper selection for the coloured residues. Is there a way? I'd like to colour multiple selections differently... Another nice feature would be a pLDTT plot, as this enables easier detection of unordered stretches... As always: Many thanks for all the good work! Best Jan -- Dr. Jan Gebauer | 💎 Head of C2f |🔬 Member of AG Prof. Baumann Institut für Biochemie | University of Cologne Zuelpicher Str. 47 | 50674 Cologne | Germany 📞 +49 (221) 470 3212 📠Fax: +49 (221 470 5066) 📧 jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de> 🌐http://px.uni-koeln.de/ <http://px.uni-koeln.de/> 💎Visit the Cologne Crystallisation facility (C2f) !🌐http://c2f.uni-koeln.de/ <http://c2f.uni-koeln.de/>

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Trouble running ChimeraX 1.3 on Windows 7
by Yu Zhou 27 Apr '22

27 Apr '22

Hi there, I got this error message "api-ms-win-core-path-l1-1-0.dll is missing" when i tried to run ChimeraX 1.3 after installation. My OS is Window 7 and I have no trouble running ChimeraX 1.2.5. I greatly appreciate your help. Yu Zhou

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Unable to restore session: need to update bundle
by Rafael Molina 27 Apr '22

27 Apr '22

Dear ChimeraX staff, I cannot restore a ChimeraX session and ChimeraX suggests to update atomic bundle to version 1.31 or newer (have 1.13.2). When I go to all bundles (https://cxtoolshed.rbvi.ucsf.edu/apps/all <https://cxtoolshed.rbvi.ucsf.edu/apps/all>) I cannot find the way to update it properly. Could you help me to fix the error? Thx ---------------------------------------------------------- Rafael Molina, PhD Dept. Crystallography & Structural Biology. Institute of Physical Chemistry Rocasolano Spanish National Research Council (CSIC) Serrano 119. 28006-Madrid. Spain Phone: +34 91 561 94 00 ext. 961121 E-mail: rmolina(a)iqfr.csic.es <mailto:rmolina@iqfr.csic.es> My Research Gate Profile <https://www.researchgate.net/profile/Rafael-Molina-11> ----------------------------------------------------------

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Re: [chimerax-users] [Chimera-users] Tomogram display
by Elaine Meng 26 Apr '22

26 Apr '22

Hi Shen, If you are asking whether ChimeraX has similar features to Chimera: (1) yes, ChimeraX has a volume viewer tool and "volume" command for density maps, with many of the same options as Chimera <https://rbvi.ucsf.edu/chimerax/docs/user/tools/volumeviewer.html> (2) ChimeraX has the same fitting into maps as Chimera <https://rbvi.ucsf.edu/chimerax/docs/user/tools/fitmap.html> (3) ChimeraX also includes segmentation <https://rbvi.ucsf.edu/chimerax/docs/user/tools/segment.html> (4) similar to Chimera's Volume Tracer, ChimeraX has markers and links and tools for placing them into maps <https://rbvi.ucsf.edu/chimerax/docs/user/tools/markerplacement.html> Details between the two programs are not exactly the same, however. There may be some specific thing you need that still requires Chimera, but you can certainly use both programs. To ask questions about ChimeraX specifically, you may wish to use the other mailing list chimerax-users(a)cgl.ucsf.edu CC'd here. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 26, 2022, at 5:13 AM, Han, Shen via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Elaine, > I want to ask some questions regarding displaying tomogram in ChimeraX. is it possible to reveal the density in the tomogram and trace the objects throughout the tomogram (also docking model in the density) in ChimeraX? > Best wishes, > Shen > _________ > Dr. Shen Han > Postdoctoral Researcher > Max Planck Institute for Multidisciplinary Sciences > Department of Molecular Biology / Cramer Lab > Am Faßberg 11, Göttingen > 37077, Germany

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Re: [chimerax-users] [Chimera-users] Creating Bonds between Models
by Elaine Meng 25 Apr '22

25 Apr '22

Hello Draven, You could continue to use Chimera for this, since there is a Join Models section in the Build Structure tool (in menu under Tools... Structure Editing). <https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/editing/editing.…> We are at this very moment working on adding this functionality to ChimeraX, so if you get today's daily build, you can form peptide bonds between different models with the command "build join peptide" -- it is not yet available as a graphical interface, however, and the kinks are still being worked out. There is a still a bug if you specify "phi" when the model that is being moved contains more than one chain. If you want to specify "phi" but one of the models has more than one chain, use the "move" option to make the other model move instead. Here is the help for this brand-new command in my personal preview since it is not yet up on the website, although it should appear there tomorrow: <https://www.cgl.ucsf.edu/home/meng/chimerax/vdocs/user/commands/build.html#…> The ability to add other types of bonds (nonpeptide) between models is not available yet. You can combine multiple models into one and then form a bond, but that does not take care of positioning between the models like the joining capability above. Instead you would have to manually move the models into the proper positions first. Both Chimera and ChimeraX have a "combine" command to merge multiple models into one without repositioning. By the way, if you want to ask questions about ChimeraX specifically, there is a separate mailing list chimerax-users(a)cgl.ucsf.edu CC'd here. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 25, 2022, at 12:37 PM, Draven Houser via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello, > I am trying to build a structure in chimeraX that is a combination of several other known structures. To do this I need to be able to create bonds between different models in the software, but this doesn't seem to be possible for the moment. Can anyone suggest a workaround for this? Thanks! > Best regards, > Draven Houser

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Re: [chimerax-users] [Chimera-users] Open Castp file in Chimera X
by Tom Goddard 21 Apr '22

21 Apr '22

Hi Bixia, You will need to download the read_castp.py file from that web page. Then if it is your downloads directory you would use open ~/Downloads/read_castp.py In other words you have to tell it exactly where the file is unless it is in the directory where you downloaded the file. Also you can use the ChimeraX "cd" command to change to a new current directory in ChimeraX. Best to email this question to the ChimeraX mailing list instead of the Chimera mailing list. Tom > On Apr 21, 2022, at 4:42 PM, Zhang, Bixia via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Good afternoon, > I am trying to open .poc file from CASTP server in Chimera X. And I found this chimeraX recipehttps://rbvi.github.io/chimerax-recipes/castp/castp.html <https://rbvi.github.io/chimerax-recipes/castp/castp.html>. However, when I used the command open <help:user/commands/open.html> read_castp.py, it saidNo such file/path: read_castp.py. I am working on a Linux unbuntu box and I don't know if this is making any difference. Could you please help with this issue? > Thank you so much! > Best, > Bixia > > Read CASTP pockets file - ChimeraX Recipes <https://rbvi.github.io/chimerax-recipes/castp/castp.html> > We for the ChimeraX atom specifier from chain identifier, residue number and atom name. For example, the above lines are for atoms /A:45@NH2, /B:27@O, /B:27@CG1 in ChimeraX syntax belonging to pockets 2, 1 and 1. > rbvi.github.io <http://rbvi.github.io/> > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users>

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Re: [chimerax-users] palettes and color keys
by Martti Tolvanen 21 Apr '22

21 Apr '22

A followup question regarding palettes and color keys: Is there any way to create two color keys for two different properties or for two different models? My motivation to ask this stems from a dimer model I got from AlphaFold multimer. When I use the default alphafold palette, the individual monomers are hard to see, most of the interface being in the dark blue, marking highest confidence. I can apply a different palette to one of the chains, but it would be also nice to show the color keys for both palettes. Martti Tolvanen Lecturer in Bioinformatics U of Turku, Finland -----Original Message----- From: chimerax-users-request(a)cgl.ucsf.edu [mailto:chimerax-users-request@cgl.ucsf.edu] Sent: 12. huhtikuutata 2022 22:00 To: chimerax-users(a)cgl.ucsf.edu Subject: ChimeraX-users Digest, Vol 64, Issue 15 Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users or, via email, send a message with subject or body 'help' to chimerax-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimerax-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of ChimeraX-users digest..."

2 2

ChimeraX command for rmsd color range in angstrom
by Dario Passos 20 Apr '22

20 Apr '22

Dear Chimera community, does anyone know how to add a range of values for the rmsd colors in Chimera X? Something like this (below) in angstrom: => *color byattribute seq_rmsd #1 palette blue:white:red threshold 0:3;6* Thanks, Dario

2 2

Toolshed backend update
by Greg Couch 19 Apr '22

19 Apr '22

FYI, the ChimeraX toolshed will be down this evening (10 p.m PDT, 5 a.m. GMT) to upgrade the back-end. If all goes well, it will be back up within an hour. There should be no user visible changes after the update. However, the back-end change will allow Bundle developers to submit bundles that have commas in the dependencies. -- Greg

1 0

Re: [chimerax-users] Render psuedobonds for RMF models?
by Tom Goddard 19 Apr '22

19 Apr '22

Hi Matthew, Yes. The coarse grain models made from reading RMF files create spheres that are actually atoms, and any atoms can be connected by pseudobonds. I don't know much about RMF in Chimera and ChimeraX. Ben Webb and Conrad Huang worked on that and Conrad retired 2 years ago. It may be that reading RMF creates pseudobonds that are specified in the RMF file. Another way to create pseudobonds is to open a pseudobond file https://www.cgl.ucsf.edu/chimerax/docs/user/pseudobonds.html#pbfiles <https://www.cgl.ucsf.edu/chimerax/docs/user/pseudobonds.html#pbfiles> For that you need to figure out the names of the "atoms" (which may represent coarse grain beads) you want to connect. You can open the RMF and hover the mouse over a sphere and a popup will show its name. Also the ChimeraX distance command can create pseudobonds https://www.cgl.ucsf.edu/chimerax/docs/user/commands/distance.html Tom > On Apr 19, 2022, at 8:41 AM, Hancock, Matthew wrote: > > This Message Is From an External Sender > This message came from outside your organization. > > Hi Tom, > > I am a UCSF graduate student in Andrej Sali's group and have a question about Chimera/ChimeraX functionality. I am curious if it is possible to render psuedobonds for multi-scale structures that are read from RMF files. Similar to how it can be done for pdb structures. > > Best > Matthew

1 0

Chimera(X) in Centos stream 9
by Antonio Díaz Quintana 19 Apr '22

19 Apr '22

Dear all, I am unable to install Chimerax and Chimera—yes I still use the old one because its great tools—using the rpm package in Centos Stream 9, because lack of LibOSMesa package in this distribution. I tried using dnf, but a mesa-libGL library (21.3.4...) is already installed Similarly, it seems my OS distribution does not contain python Tk, nor I can get suitable python with Tk-devel from repository, so I get the following message. Could I get any help? Meanwhile I got it on my old Win10, 11 years-old laptop. Both programs work well there. Best, Antonio -- Dr. Antonio J. Díaz Quintana Instituto de Investigaciones Químicas Universidad de Sevilla - CSIC Avda. Americo Vespucio 49 41092 Sevilla Spain Phone: +34 954 48 9631

1 0

matchmaker question: restrict moving parts to selection?
by Vorländer,Matthias Kopano 18 Apr '22

18 Apr '22

Hi everyone, Is it possible to align parts of a model to another while only moving the specified residues but not the rest of the molecule? A use case would be having an alphafold model from one species where the individual domains are correctly predicted, but don't agree with the relative orientation of the domains observed in a reference structure from another species. I envision this similar to the "fitmap" option "moveWholeMolecule false". Example: Mm #1:100-200 to #2/100-200 MoveWholeMolecule false This should leave the residues 1-99 in model #1 unchanged. I hope my question is clear. Thanks a lot in advance, Matthias Get Outlook for Android<https://aka.ms/AAb9ysg>

3 4

Saving multiple MRC with derivative names
by Nebojsa Bogdanovic 18 Apr '22

18 Apr '22

Hi, I was looking into the possibility of saving 5 mrc maps after batch z-flipping them. The commands would looks something like this: 1. cd /folder/with/maps 2. open *.mrc 3. volume flip #1-5 4. save [name]*-zflip*.mrc models #6-10 Ideally, the script would save each new (flipped) map as a new .mrc with the suffix "-zflip" or whichever suffix user specifies in the script line 4. Is there such an option if it's implemented? Thank you for the awesome ChimeraX Best regards, Nebojša Bogdanović, Ph.D Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University

2 1

0417_1
by 泡沫 17 Apr '22

17 Apr '22

How do you make similar pictures 发自我的iPhone

2 1

Hello
by Brandon Palmer 13 Apr '22

13 Apr '22

My name is brandon palmer I work with Biocryst and came across your software. So far been reading through and I enjoy it's features, and I had a question. Would you happen to have apk version for the use of a Vive 3 Headset? CONFIDENTIALITY NOTICE This email, including any attachments, may contain confidential or legally privileged information that is intended only for the individual or entity to whom it is addressed. If you are not the intended recipient, please be advised that any dissemination, distribution or copying of this email and any attachment is strictly prohibited. If you have received this email in error, please reply to the sender so that BioCryst Pharmaceuticals, Inc. can take corrective measures and then permanently delete this email and any attachment, including any printed copies. Thank you.

2 1

Re: [chimerax-users] [Chimera-users] Chimera X color by attribute middle range value
by Elaine Meng 12 Apr '22

12 Apr '22

Hi Marcell! In ChimeraX, you can control which colors go with which values in the "palette" option of the "color byattribute" command. This option can take color/value pairs, and the "range" option is not needed in your situation (if I understand correctly). As you found, if you only give the range, it will spread out the colors evenly. Here's an example of value,color pairs if you want to color by attribute named "blah" using dodger blue for 0.2, red for 1.0, and gold for 4.0: color byattr blah palette 0.2,dodgerblue:1.0,red:4.0,gold <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#byattribute> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#palette-options> There are lots of named colors, although you could use hex codes instead if the named ones aren't quite what you want. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/colornames.html> ChimeraX does not yet have a color-by-attribute GUI although that is something we would like to have eventually. The Color Key tool is just for drawing a color key to explain the coloring, but does not itself affect the structure coloring. By the way, you may be interested in the chimerax-users(a)cgl.ucsf.edu mailing list (CC'd on this reply) for questions/discussion specifically about ChimeraX. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 11, 2022, at 5:07 PM, Zimanyi, Marcell via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello Chimera Community, > > I have a .defattr file where I have assigned a value to a few residues on my protein. I'd like to set the range to be 0.2, 1, and 4 so that values with 1.0 will be the middle color. I currently don't see a way to set the middle value for the range. In Chimera, I could set the middle range value in the define attribute GUI. In Chimera X, I'm using color byattribute range 0.2,4 because the range argument will only accept two values. I see that I can bring up the color key gui, but when I change the color key I don't see a way to update the coloring on the residues themselves. > > Could you please help me figure out how to set attribute range with 3 values as in Chimera? > > Thanks, > Marcell

2 1

Command line disappared
by mhc128＠student.bham.ac.uk 12 Apr '22

12 Apr '22

Hello, I am currently completing a project requiring use of ChimeraX. I'm new to the program, and somehow the command line itself has disappeared for me. I have looked throughout the help section but could not find anything specific on re-enabling the use of the command line. Is there anything I am missing? Thanks for your time.

4 4

Setting the same sdLevel threshold for several volumes
by Moisés Maestro López 11 Apr '22

11 Apr '22

Good morning, I would like to set the threshold of multiple CryoEM Volumes (10-20) at the same time, and I would like to put all of them at the same sdlevel. I use the command: volume #1 sdLevel 2 But this only work for one volume, if I use volume all sdLevel 2, or volume #1 #2 #3 sdLevel 2 It does not work and the threshold are random. In chimera I had a script that I use for doing that but I have not found the way to do it in ChimeraX. In Chimera, I normally called the script with an alias. alias ^allsd runscript ~/chimeraScriptSD.py allsd 3 And the script (chimeraScriptSD.py) was: import sys import chimera from VolumeViewer import Volume mlist = chimera.openModels.list(modelTypes=[Volume]) sdlevel = 2 if len(sys.argv)>1: sdlevel = sys.argv[1] for m in mlist: chimera.runCommand('volume '+str(m)+' sdlevel '+ str(sdlevel)) But I do not know how to do this in ChimeraX. The key point I do not know how to do is to do a loop that say “for any volume in all the opened volumes”. Thanks for your help Moisés

2 4

Dependency trouble
by William Hofsøy 08 Apr '22

08 Apr '22

Hi, I was attempting to install my chimerax bundle on a different computer and encountered the error: No module named 'PyQt5' So I added this line to the bundle_info.xml under the Dependencies tag: <Dependency name="PyQt5"/> But I still get the same error?

4 6

Re: [chimerax-users] [Chimera-users] Openning XYZ files with ChimeraX
by Elaine Meng 07 Apr '22

07 Apr '22

> On Apr 7, 2022, at 5:29 PM, Henrique Castro via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello, everyone, > I'm trying to adapt to ChimeraX and when trying to open an XYZ file I'm receiving the message "Opener for format 'XYZ file' is not installed; see log for more info". Is it possible to work with his format as in the Classic Chimera? > -- > Henrique C. S. Junior Hi Henrique, The message said to look at the Log, where it says: Install the SEQCROW bundle to open "XYZ file" format files. ... and "Install the SEQCROW bundle" is even a link that you can click to go directly to the SEQCROW installation page. So try installing that (which is easy, just click "Install") and then try opening your XYZ file. By the way, for asking questions about ChimeraX specifically, we recommend using the address chimerax-users(a)cgl.ucsf.edu (CC'd on this message). Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

wynton --nogui : how to use cd command ?
by Rangarajan, Amith 06 Apr '22

06 Apr '22

Hello everyone, i am new to using chimerax in --no gui mode $ chimerax --nogui UCSF ChimeraX version: 1.3 (2021-12-08) © 2016-2021 Regents of the University of California. All rights reserved. cmd> pwd Executing: pwd Current working directory is: /wynton/home/jacobson/avranga1008 cmd> cd /wynton/scratch/avranga1008/0-binana/0-docked-poses cd /wynton/scratch/avranga1008/0-binana/0-docked-poses ...^ Expected name of a folder to open/read; a name of 'browse' will bring up a file browser or a keyword please share your thoughts on how to change dir in the no gui mode. thanks, amith

3 2

measure neighboring distance of histidine side chain
by HONG ZHAN 05 Apr '22

05 Apr '22

Dear all, I am interested to get a list of distances between histidine residues in my built model. Because I would like to see which crosslinker can potentially help to maintain the structure better during purification. I have noticed that I can measure one residue in chain A to all other atoms in chain B using contact function, however, I want to get a list of distances between any histidine imidazole (neighboring distance), is there a way to do that in ChimeraX? Super thanks in advance. Best, Hong

2 2

display options for model with 2 chains
by Mauricio Losilla 05 Apr '22

05 Apr '22

Hi, I am new to ChimeraX, thank you for making this great software available. I loaded a pdb file that has 2 amino acid chains aligned (chimerax.png). These chains are a model (gray) and template (purple). As you can see, the two chains look weaved or blended. I would much prefer to display the uninterrupted template around to model, to visually represent their fit. Is there a way to do this? I am attaching a second image (ideal_display.png, generated elsewhere) with the visual outcome I am after (the purple chain is the template, the rainbow-colored chain is the model). Thank you *Mauricio Losilla, PhD* Integrative Biology; and Ecology, Evolution, & Behavior Michigan State University he, him, his

4 16

Trouble with imports in ChimeraX bundle
by William Hofsøy 05 Apr '22

05 Apr '22

Hi, I have been doing some restructuring and refactoring of my project and started having trouble with my imports and modules not being found. previously all my imports were relative for instance: "from . import tool" However this is a bit impractical now that I have a folder structure, so I have been trying to use absolute imports like from "src.toolname.pythonfile import class" but it seems my folder structure differs from how it is after installing it into ChimeraX. I am using pycharm as my editor and the automatic import paths they set up also fails, meanwhile i looked at the sys.path and there the structure is chimerax/packagename where packagename contains the files contained in my src. So I was wondering if there is a way to set this up properly?

2 1

Selection of the specific state from multi-model PDB
by Enrico Martinez 05 Apr '22

05 Apr '22

Dear ChimeraX users! Working in ChimeraX with multi-model PDBs I may use the following command to close all states but not the first (1.1): close #1.2-end How could I keep only the desired state (e.g I would like to display only the state #1.5 and close others)? Many thanks in advance Cheers Enrico

2 1

Feature Request From Chimera
by Anderson, Jacob 05 Apr '22

05 Apr '22

Love ChimeraX - the UI is really enjoyable! I was curious if I could put in a plug for biomtSet true option to be ported to ChimeraX's sym command! I expect a lower priority, but would love to use this tool in ChimeraX in some future version.

3 2

Re: [chimerax-users] [Chimera-users] Question regarding chimerax module
by Tom Goddard 04 Apr '22

04 Apr '22

Hi Prathvi, There is no ChimeraX Python library yet, it is only distributed as a standalone application including its own Python. But we have funding to make a library for PyPi and/or Anaconda so that should happen in the next year. You can use the ChimeraX Python Jupyter shell to try out Python code, menu entry Tools / General / Shell. Tom > On Apr 2, 2022, at 10:30 AM, Prathvi Singh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello again Elaine, > > Is it possible to install the chimerax module in anaconda for usage in jupyter notebook? > > -- > Prathvi Singh, > Research Fellow, > Department of Biological Sciences & Bioengineering, > Indian Institute of Technology, Kanpur-208016 > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

2 1

Re: [chimerax-users] ChimeraX-users Digest, Vol 64, Issue 4
by Martti Tolvanen 04 Apr '22

04 Apr '22

As a pragmatic solution to the task of seeing both chains even when one is sometimes behind the other (as is inevitable with any superimposed models), you could make one ribbon semi-transparent. -Martti -----Original Message----- From: chimerax-users-request(a)cgl.ucsf.edu [mailto:chimerax-users-request@cgl.ucsf.edu] Sent: 2. huhtikuutata 2022 22:00 To: chimerax-users(a)cgl.ucsf.edu Subject: ChimeraX-users Digest, Vol 64, Issue 4 Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users or, via email, send a message with subject or body 'help' to chimerax-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimerax-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of ChimeraX-users digest..."

1 0

Saving ChimeraX log, saving protein sequence to file
by Elaine Meng 03 Apr '22

03 Apr '22

Hi Prathvi, These answers are both for ChimeraX so I CC'd the chimerax-users list. (1) ChimeraX command "log save" saves it as HTML <https://rbvi.ucsf.edu/chimerax/docs/user/commands/log.html> (2) in ChimeraX, open the structure, show the sequence of the chain of interest (menu: Tools... Sequence... Show Sequence Viewer, choose chain if there is more than one chain preset). Showing the sequence can also be done with the ChimeraX "sequence chain" command. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/sequence.html#chain> Then in the sequence viewer window, the context menu has a choice to save the contents (File... Save As...). <https://rbvi.ucsf.edu/chimerax/docs/user/tools/sequenceviewer.html#context> You show a context menu in ChimeraX with Ctrl-click or right-click (depending on your system) in the tool window. <https://rbvi.ucsf.edu/chimerax/docs/user/window.html#context-menu> In Chimera, #2 is similar, use main tools menu to show sequence, use sequence-viewer tool's menu to save it to file. <https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/multalignviewer/…> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 2, 2022, at 9:51 AM, Prathvi Singh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Thanks a lot Elaine. It helped enormously. I just have 2 more questions: > > 1. After running the dssp command in chimeraX, is there a command to save the reply log to file using a command? I searched for it & landed up at: https://www.cgl.ucsf.edu/pipermail/chimera-users/2009-April/003739.html but chimeraX throws the "Unknown command" error. > > 2. Is there a way to extract polypeptide sequence from a PDB file & save as a FASTA file or even a simple text file which simply contains a string representing the amino acids as single letters alphabets? >

1 0

How to draw the surface of cavity
by 令怡 01 Apr '22

01 Apr '22

Dear ChimeraX Staff, Hello! I would like to know if there's a way to display the cavity like this? I've been studying for a long time without a clue. Thank you for your attention! Best Regards, Lingyi | | Xu, Lingyi Ph.D. | | Zhejiang University School of Medicine | 签名由网易邮箱大师定制

2 7

Analysis of Hydrogen bonds in multi-model pdb
by Enrico Martinez 01 Apr '22

01 Apr '22

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

2 2

A question about model position matrix
by Zheng Ruan 31 Mar '22

31 Mar '22

Dear ChimeraX users, I'm trying to understand the model position matrix. According to the documentation, "Each matrix is reported as 12 comma-separated numbers, corresponding to a 3x3 rotation matrix and a translation vector in the fourth column. Ordering is row-by-row, such that the translation vector is given as the fourth, eighth, and twelfth numbers." When I load a model into ChimeraX and use "view matrix" command to check the model position, I got "#1,1,0,0,0,0,1,0,0,0,0,1,0,#1.1,1,0,0,0,0,1,0,0,0,0,1,0". The rotation matrix for #1 is an identity matrix with translation vector to be 0 for all directions. However, if I rotate the model using the command "turn z 90 models #1" and then check the model position using "view matrix", I got something like "#1,1.1102e-16,-1,0,689.33,1,1.1102e-16,0,-1.9358,0,0,1,0,#1.1,1,0,0,0,0,1,0,0,0,0,1,0". The translation vector for #1 becomes (689.33, -1.9358, 0). Since I only applied a simple rotation of the model along z-axis, why the translation vector becomes non-zero in this case? I hope to have a better understanding of how ChimeraX handles the model position matrix to describe model positions. Thank you so much! Best, Zheng

3 5

Bundle Module Import
by Zeng, Katie 31 Mar '22

31 Mar '22

Hi all, I am currently working on a membrane builder bundle called AmberLipidBundle. I have folder './src/ui' (containing several .py files, e.g. lipid_form.py) and I import it inside .py files with the line 'from AmberLipidBundle.ui.lipid_form import xxx'. I have been testing the bundle using the command 'devel build [path]' and everything works fine. But when I switch to the command 'devel install [path]', I get an error: chimerax.core.toolshed.ToolshedError: start_tool() failed for tool Membrane Builder in bundle AmberLipidBundle: No module named 'AmberLipidBundle.ui' Do you have any idea how to fix this? Thank you so much for your help! Best Regards, Katie

2 2

get current clipping plane positions
by Pranav Shah 31 Mar '22

31 Mar '22

Hi Elaine and Co., Is there a way to read the current clipping plane positions in chimerax? Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

2 2

get current clipping positions
by Pranav Shah 30 Mar '22

30 Mar '22

Hi Elaine and Co., Is there a way to read the current clipping plane positions in chimerax? Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

1 0

Selection of the organic ligand
by Enrico Martinez 30 Mar '22

30 Mar '22

Dear ChimeraX users! Normally I use the selection name "ligand" to select all atoms of the organic ligand. For example: define centroid ligand name lig_com sometimes depending on the pdb file, this command also selects one residue (located in the pdb file just near the ligand), considering it also as a part of the ligand.. May I use another selection to explicitly exclude all 20 natural amino-acids from the ligand selection? Many thanks in advance! Enrico

2 2

Re: [chimerax-users] [Chimera-users] using old cmd files in chimerax
by Elaine Meng 29 Mar '22

29 Mar '22

Hi Bryan, If I understand correctly, by "old" you mean works in Chimera... and would like to know how to get to the same end results except in ChimeraX, so I also CC'd chimerax-users(a)cgl.ucsf.edu. Since ChimeraX and Chimera commands do have differences, you cannot simply open Chimera command files in ChimeraX. Possible routes to getting what you want: (1) text-edit the cmd file to change Chimera commands to ChimeraX commands, change the filename suffix of that plain-text file to .cxc and then open it in ChimeraX. ChimeraX does have the capability to read ResMap maps and then use the values to color a surface, so this is a viable route. The downside is that it requires knowing or looking up the differences in the commands. Many commands are highly similar so it wouldn't necessarily be as bad as it sounds, however. You can open both the original map and the ResMap map files with ChimeraX command "open", control which is shown as a surface with the ChimeraX Volume Viewer tool or "volume" command, and color the surface by the values of the other map using "color sample". See ChimeraX User Guide: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html> <https://rbvi.ucsf.edu/chimerax/docs/user/tools/volumeviewer.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#map> (2) or simply dispense with trying to use a command script and instead use ChimeraX tools and/or commands interactively. You can use ChimeraX menu: File... Open to open the maps (aka volume data), and there is a Surface Color tool (same function as "color sample" command): <https://rbvi.ucsf.edu/chimerax/docs/user/tools/surfacecolor.html> (3) in the more general case of Chimera command scripts involving atomic data, you can open/run the script in Chimera, export a session from Chimera as a ChimeraX python file (Chimera menu: File... Export Scene or Chimera command "export") and then open that file in ChimeraX to regenerate the session contents. <https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/export.html> However, this Chimera->ChimeraX export feature does not (yet) cover maps, map isosurfaces, and a few other things. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 28, 2022, at 12:01 PM, Hansen, Bryan (NIH/NIAID) [E] via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > How do I used/open old cmd scripts I have or outputs from things like resmap in chimerax? >

1 0

addh
by Voss Jonathan Mark 28 Mar '22

28 Mar '22

Hello, I would like to protonate ASP, GLU, and HIS side chains throughout a model. I'm a little confused about the syntax of the useAspName, useGluName, etc. option. I've looked around but haven't found any examples. Could you provide one? Furthermore, once a side chain is protonated, will ISOLDE recognize that site as being charged? Or does this need to be specified somehow? Best -Jon

3 3

Question about using ChimeraX
by 令怡 25 Mar '22

25 Mar '22

Dear developers, Hello! I recently encountered some problems when using ChimeraX. When displaying the structure with cartoon, some helix is displayed as loop (Fig A). How to force it to be displayed as helix? I checked the User Guide and used the command "setattr sel residues is_helix true" for the selected amino acids, but only some amino acids can be displayed as helix (Fig B). Is that need to change ss_ id? I have tried, but it didn't work. I will appreciate it if you could answer my question. Looking forward to your reply! Best Regards Lingyi

2 2

Analysis of the protein-ligand docking results with the X-ray data
by Enrico Martinez 25 Mar '22

25 Mar '22

Dear ChimeraX users! First, I very much appreciate the support of the Chimera team related to my questions! I have another question regarding analysis of the protein ligand interactions in the docking poses saved in multi-model format. I need to find a possibility (e.g. via some script that could be executed in the chimeraX) to compare each docking pose with the X-ray structure (loaded as the separate model) in order to select automatically the model (= docking solution) which may fit better to the X-ray structure. The problem is that the ligand used in the docking is not the same as in the X-ray structure (although they are quite similar in the functional groups). Assuming that the both pdbs ((docking poses, and X-ray structure)) have been superimposed (based on the protein atoms) how could I automatically switch to the model (in the docking ensemble) that has the closest position of the ligand as in the X-ray structure? Here is the example of the workflow: open docking_ensemble.pdb open xray.pdb # fit X-ray structure to the first docking solution based on the protein atoms match #2 to #1.1 # compare each docking pose (ligand with X-ray and determine which model has the most similarity to it # determine the model #1.X which would have closest similarity to the X-ray structure # close all the models, with the exemption of the model #1.X close ~ #1.X I would be grateful for any suggestions for possible algorithms! With kind regards, Enrico

2 2

Problem with ChimeraX
by Gawargi, Flobater I 23 Mar '22

23 Mar '22

Hi, I am a new Chimerax user and I have encountered a problem that I hope you can help me fix. I installed 1.4 version and it shows "Startup Messages notes available bundle cache has not been initialized yet Updating list of available bundles failed: Internal Server Error” all I am trying to do is use alpha fold to predict structure of 2 proteins separated by comma. And it shows this error "Missing or invalid "sequences" argument: Sequences argument "cvfpfvflgkqyssctsdgrrdgrlwcattsnfdtdkkwgfcpdqgyslflvaahefghalgldhssvpealmyplysylegfplnkddidgiqylygrgskpdprppattttepqptapptmcptipptayptvgptvgptgapspgptsspspgptgapspgptapptagsseasteslspadnpcnvdvfdaiaeiqgalhffkdgwywkflnhrgsplqgpfltartw" is not a chain specifier, alignment id, UniProt id, or sequence characters” I am using an M1 MacBook, but I have also tried it on windows running windows 10 and got the same issue. I would appreciate your input to fix this issue. Thank you, Flobater Gawargi The information in this e-mail may be privileged and confidential, intended only for the use of the addressee(s) above. Any unauthorized use or disclosure of this information is prohibited. If you have received this e-mail by mistake, please delete it and immediately contact the sender.

2 1

Re: [chimerax-users] [Chimera-users] tile function
by Elaine Meng 23 Mar '22

23 Mar '22

Hi Bryan, I'm happy to report that current versions of ChimeraX work the way that you describe. I.e. you need to get the daily build <https://www.rbvi.ucsf.edu/chimerax/download.html#daily> ...since according to the ChimeraX change log, this feature was added in January, after the 1.3 release. <https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog> By the way, there is a chimerax-users(a)cgl.ucsf.edu address for asking about ChimeraX, which I've CC'd on this message. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 23, 2022, at 11:39 AM, Hansen, Bryan (NIH/NIAID) [E] via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > > Is there an option with the tile command in ChimeraX to get the volumes to rotate in place like it did with Chimera or maybe a different command now that I haven’t found yet? Right now when I use Tile the maps rotate together round a single axis, but I liked it a lot in chimera with the tile were the maps rotated on their own axis. Thanks I’m sure it’s most likely a command option that I missed in the documentation or a new command I haven’t found yet. > > Bryan Hansen > Computational Biologist / Electron Microscopist > NIH/NIAID/RTB/RML/EMU > Rocky Mountain Laboratories > 903 S. 4th St > Hamilton, MT 59840 > 406.363.9202 > > *********************************************************** > The information in this e-mail and any of its attachments is confidential and may contain sensitive information.It should not be used by anyone who is not the original intended recipient. If you have received this e-mail in error, please inform the sender and delete it from your mailbox or any other storage devices. National Institute of Allergy and Infectious Diseases shall not accept liability for any statements made that are sender's own and not expressly made on behalf of the NIAID by one of its representatives. > *********************************************************** > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

1 0

Query regarding plugin development
by KUSHAGRA RUSTAGI 23 Mar '22

23 Mar '22

Greetings, I am Kushagra Rustagi an undergraduate student at IIT Roorkee who is working on developing a ChimeraX plugin. I had some doubts: 1. Can we open a session in ipython? Basically while developing codes for chimerax is there a way to open chimera command line in ipython? 2. For example if we want to run an inbuilt function of any particular class in ChimeraX and we want to find all methods associated with that class. How do we go about doing it? 3. How to go about exploring surface generation functions in ChimeraX? Regards, Kushagra Rustagi

2 1

chimerax fails to start
by ZOUHIR Samira 23 Mar '22

23 Mar '22

Hello, I have an issue starting ChimeraX_1.3 for ubuntu20.04. "chimerax" command gives the following: NOTE: available bundle cache has not been initialized yet NOTE: Updating list of available bundles failed: Internal Server Error WARNING: WebEngineContext used before QtWebEngine::initialize() or OpenGL context creation failed. WARNING: QGLXContext: Failed to create dummy context ERROR: Could not create OpenGL context BUG: Failed to create OpenGL context for format QSurfaceFormat(version 2.0, options QFlags<QSurfaceFormat::FormatOption>(), depthBufferSize 24, redBufferSize -1, greenBufferSize -1, blueBufferSize -1, alphaBufferSize -1, stencilBufferSize 8, samples 0, swapBehavior QSurfaceFormat::DefaultSwapBehavior, swapInterval 1, colorSpace QSurfaceFormat::DefaultColorSpace, profile QSurfaceFormat::NoProfile) Aborted (core dumped) Any advice please? Best, Sam

2 1

how to vizualise hydrogen bonds between ligand and back-bone of protein?
by Enrico Martinez 23 Mar '22

23 Mar '22

Dear ChimeraX users! I am using the following command to calculate and save in the log information regarding hydrogen bonds based on the consideration of multi-frame pdb of the complex # calculate hydrogen bonds for the first 14 frames of pdb hbonds #1.1-14}&protein restrict #1.1-14}&ligand coordsets false interModel false makePseudobonds false log true intraRes false saveFile log.txt which gives me something like this: structure_name: 18 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): #1.1/? ASN 142 ND2 #1.1/A UNL 1 N #1.1/? ASN 142 2HD2 3.313 2.522 #1.1/? SER 144 N #1.1/A UNL 1 O #1.1/? SER 144 H 2.953 2.224 #1.1/A UNL 1 O #1.1/? LEU 141 O #1.1/A UNL 1 H 2.753 1.877 #1.2/? ASN 142 ND2 #1.2/A UNL 1 N #1.2/? ASN 142 2HD2 3.240 2.429 #1.2/A UNL 1 O #1.2/? HIS 163 NE2 #1.2/A UNL 1 H 3.317 2.389 #1.3/? SER 144 N #1.3/A UNL 1 O #1.3/? SER 144 H 3.005 2.272 #1.3/A UNL 1 O #1.3/? LEU 141 O #1.3/A UNL 1 H 2.738 2.098 #1.3/A UNL 1 O #1.3/? SER 144 OG #1.3/A UNL 1 H 3.054 2.250 #1.6/A UNL 1 O #1.6/? HIS 163 NE2 #1.6/A UNL 1 H 3.172 2.528 #1.7/? CYS 145 SG #1.7/A UNL 1 O #1.7/? CYS 145 HG 3.828 2.949 #1.7/A UNL 1 O #1.7/? LEU 141 O #1.7/A UNL 1 H 3.201 2.393 #1.8/? GLY 143 N #1.8/A UNL 1 O #1.8/? GLY 143 H 3.060 2.238 #1.8/? HIS 163 NE2 #1.8/A UNL 1 O no hydrogen 3.084 N/A #1.9/? GLN 189 NE2 #1.9/A UNL 1 O #1.9/? GLN 189 1HE2 3.148 2.139 #1.10/? GLN 189 NE2 #1.10/A UNL 1 O #1.10/? GLN 189 1HE2 2.941 2.289 #1.10/A UNL 1 O #1.10/? GLN 189 OE1 #1.10/A UNL 1 H 2.985 2.213 #1.11/? GLN 189 NE2 #1.11/A UNL 1 O #1.11/? GLN 189 1HE2 2.803 1.910 #1.14/? ASN 142 ND2 #1.14/A UNL 1 O #1.14/? ASN 142 2HD2 3.199 2.369 ----------------------------------------------------------------------------- I noticed that in the log there is always information regarding interactions between the ligand and the side chains of the protein but nothing regarding hydrogen bonds involved backbone of the protein (Which is confirmed by X-ray data for my complex). for the test I used py@ol to visualise h-bonds and may see in the 12th frame the hydrogen bond involved backbone of the protein.. How could I modify my script to consider additional hydrogen bonds involving backbone atoms ? Thank you very much in advance! Cheers Enrico

5 20

Drawing rotation axis in ChimeraX
by lvhailiyaohui 23 Mar '22

23 Mar '22

Dear Sir or Madam, This is Yaohui Li, a ChimeraX user educationally. We are trying to prepare a figure with rotation axis by chimeraX, but haven’g found a way to draw the rotation axis yet. Could you give us any suggestions on drawing the rotation axis in ChimeraX? Thanks a lot! Looking forward to hearing from you! Bests, Yaohui 网易VIP邮箱提醒：安全收发邮件，务必核实往来邮件地址、银行账号等机密信息，请通过电话或视频等多种方式确认信息真实性，提高警惕，请勿轻易透露个人重要信息。 Alert message of Netease Vipmail：Never provide your password, security questions, verification codes, or any other personal important information details to anyone else. You can identify mail message by telephone,video-chat or other ways.You should make sure that your email address, bank account and other confidential information as secure as possible. Thank you for keeping your email account secure.

3 3

ChimeraX does not work on windows server running RDS
by Fabian Glaser 22 Mar '22

22 Mar '22

Dear Elaine, When we try to run ChimeraX 1.3 on server 2016 windows on a computer farm (for teaching purposes), nothing happens, despite that the installation worked perfectly well. Any suggestion what we could do? Thanks a lot in advance, Fabian -------------------------- Fabian Glaser, PhD Structural and Computational Biology Unit The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel

4 5

find clash/contacts for protein-ligand complexes
by Enrico Martinez 21 Mar '22

21 Mar '22

Dear ChimeraX users! I would like to use the "find clash/contacts" command to find if the position of the ligand (predicted by docking) is in the proximity to the two residues located in the binding pocket. I have already tried #check contacts in first 10 docking poses contacts #1.1-10&protein& :41,49 restrict #1.1-10&ligand interModel false makePseudobonds false log true intraRes false saveFile contactsALL_rep$.log This gives me the output about 84 detected contacts: #1.14/? MET 49 CE #1.14/A UNL 1 C 0.191 3.449 #1.4/? MET 49 CG #1.4/A UNL 1 C 0.147 3.613 #1.7/? HIS 41 NE2 #1.7/A UNL 1 C 0.131 3.389 #1.10/? MET 49 CE #1.10/A UNL 1 C 0.120 3.520 #1.3/? HIS 41 CD2 #1.3/A UNL 1 C 0.095 3.425 #1.3/? MET 49 CG #1.3/A UNL 1 C 0.089 3.551 #1.8/? MET 49 CG #1.8/A UNL 1 C 0.070 3.510 #1.5/? MET 49 CG #1.5/A UNL 1 C 0.023 3.617 #1.4/? MET 49 CE #1.4/A UNL 1 C 0.006 3.754 ... #1.10/? HIS 41 CG #1.10/A UNL 1 C -0.377 3.837 #1.1/? HIS 41 O #1.1/A UNL 1 C -0.378 3.618 #1.14/? HIS 41 CD2 #1.14/A UNL 1 S -0.382 3.924 may I further limit the number of the detected contacts (e.g. via modifying geometrical criteria) in order to be able to draw a conclusion about the proximity of the ligand to the selected residues, which may be done according to the values in the Overlap column? Many thanks in advance! Enrico

2 1

Re: [chimerax-users] ChimeraX does not work on windows server running RDS
by Tom Goddard 21 Mar '22

21 Mar '22

Hi Fabian, If Chimera works and ChimeraX does not it may be that your system graphics driver does not support the more modern OpenGL graphics version (3.3) required by ChimeraX. Our UCSF servers are down -- below is a PDF of the ChimeraX troubleshooting page which talks about inadequate graphics drivers. Maybe starting in debug mode will indicate if that is a problem. Tom > On Mar 21, 2022, at 11:14 AM, Fabian Glaser <fabian.glaser(a)gmail.com> wrote: > > Dear Tom, > > Thanks a lot for your quick answer. > Yes, Chimera works, and ChimeraX does not show anything, the link you provided seems to be not available at this moment. > > Can we provide you with additional information? > > Thanks, > > Fabian > > -------------------------- > Fabian Glaser, PhD > > Structural and Computational Biology Unit > The Lorry I. Lokey Center for Life Sciences and Engineering > Technion - Israel Institute of Technology, Haifa, Israel > >> On 21 Mar 2022, at 20:08, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Fabian, >> >> Do you mean the ChimeraX window does not appear? The ChimeraX troubleshooting web page describes how to start in debug mode to get an error message which might indicate the problem >> >> https://www.cgl.ucsf.edu/chimerax/docs/troubleshoot.html#winstart <https://www.cgl.ucsf.edu/chimerax/docs/troubleshoot.html#winstart> >> >> Have other versions of ChimeraX or Chimera worked on these computers? >> >> Tom >> >> >> >>> On Mar 21, 2022, at 5:26 AM, Fabian Glaser via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>> >>> Dear Elaine, >>> >>> When we try to run ChimeraX 1.3 on server 2016 windows on a computer farm (for teaching purposes), nothing happens, despite that the installation worked perfectly well. >>> >>> Any suggestion what we could do? >>> >>> Thanks a lot in advance, >>> >>> Fabian >>> >>> -------------------------- >>> Fabian Glaser, PhD >>> >>> Structural and Computational Biology Unit >>> The Lorry I. Lokey Center for Life Sciences and Engineering >>> Technion - Israel Institute of Technology, Haifa, Israel >>> >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>> Manage subscription: >>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> >> >

2 1

ChimeraX does not work on windows server running RDS
by Fabian Glaser 21 Mar '22

21 Mar '22

Dear all, When we try to run ChimeraX 1.3 on server 2016 windows, nothing happens, despite that the installation worked perfectly well. Thanks a lot, Fabian -------------------------- Fabian Glaser, PhD Structural and Computational Biology Unit The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel

1 0

Superimposition with chimeraX
by 이현숙 20 Mar '22

20 Mar '22

Hello. I would like to superimpose chemical structure to protein structure. Protein structure was created by tool - structure predict - alphafold. Chemical structure was added to the protein structure( via tool - structure edit - add smile string - build structure) My question is : when chemical structure is added on the protein structure, chemical structure is located at the active site OR just located at the center of protein structure ? I want the 1st one (located at the active site) then how can I do through ChimeraX? Thank you. Hyunsook

2 1

Aligning volumes without resampling - Saving a map relative to another
by Helge Paternoga 17 Mar '22

17 Mar '22

Hi, I would like to know if it is possible to save a .mrc map relative to another one. Basically, I would like to superpose two volumes and compare them outside of ChimeraX (i. e. using Coot) without resampling in ChimeraX, as it is my understanding that resampling changes the volume in question. I noticed that "fitmap" outputs the rotation etc. in the log, but I do not know if and how I can apply this to a map. Many thanks in advance, Helge

4 8

Uninstalling ChimeraX
by Shivam Gupta 17 Mar '22

17 Mar '22

Dear Support team, I am using a ChimeraX commercial license ( RHEL-8 ) but now I am trying to uninstall it using the command 'yum remove chimerax' with and without root privileges but hard luck. I also tried to use 'ChimeraX_main.py --uninstall' from its own directory but again no success. Could you please guide me over uninstalling chimerax. Thank you Looking forward to hearing from you soon. Have a nice day ahead. Thanks -- 株式会社ファーマフーズ Biomedical Department グプタシヴァム Gupta Shivam 〒615-8245 京都市西京区御陵大原1-49 TEL:075-748-9811 FAX:075-948-9818 E-mail: *shivam-gupta(a)pharmafoods.co.jp <a-higashiyama(a)pharmafoods.co.jp>* URL: http://www.pharmafoods.co.jp/

2 1

map segmentation
by Dmitry Semchonok 17 Mar '22

17 Mar '22

Dear colleagues, Fast questions. 1. How to segment the selected segment? So I have a) segmented the map using the segment map tool b) selected 1 piece. b) I want to segment that selected piece on the smaller parts 2. how to increase the threshold of the segmented map? Thank you Kind regards, Dmitry

3 2

Fwd: Chimerax ISOLDE install Error
by Eric Pettersen 17 Mar '22

17 Mar '22

> Begin forwarded message: > > From: HONG ZHAN <hzhan3(a)wisc.edu <mailto:hzhan3@wisc.edu>> > Subject: Chimerax ISOLDE install Error > Date: March 17, 2022 at 8:02:25 AM PDT > > > Hi all, > > I am installing ISOLDE on my daily build ChimeraX (v1.4.dev202203170703 (2022-03-17) and it showed this error: > > Downloading bundle ChimeraX_ISOLDE-1.3-cp39-cp39-win_amd64.whl > Looking in indexes: https://pypi.org/simple <https://pypi.org/simple>, https://cxtoolshed.rbvi.ucsf.edu/pypi/ <https://cxtoolshed.rbvi.ucsf.edu/pypi/> > Processing c:\users\unchwaniwala\downloads\chimerax_isolde-1.3-cp39-cp39-win_amd64.whl > Requirement already satisfied: ChimeraX-Arrays~=1.0 in c:\program files\chimerax 1.4.dev202203170703\bin\lib\site-packages (from ChimeraX-ISOLDE==1.3) (1.0) > ERROR: Could not find a version that satisfies the requirement ChimeraX-AtomicLibrary~=4.2 (from chimerax-isolde) (from versions: none) > ERROR: No matching distribution found for ChimeraX-AtomicLibrary~=4.2 > > I tried to look up online but not very useful information I found. Is a missing package I should install? Or how can I chnage the range for ChimeraX-AtomicLibrary? > > Thanks! > Hong

3 2

Placing Centroid at center of selection
by German Barcenas 16 Mar '22

16 Mar '22

Hello, I am trying to place a centroid <https://www.cgl.ucsf.edu/chimerax/docs/user/commands/define.html#centroid> marker at the center of a selection of atoms, for example in the middle of a benzene ring that is at some arbitrary position in my system. I want to do some distance measurements here. I can do something like this: shape sphere color orange radius 0.25 center sel where the center sel places the sphere where I want, but these spheres can't be used to make measurements. Instead I think I need a marker object, such as: define centroid radius 0.25 color orange But I don't know how to recreate that `center sel` position. I have tried define centroid radius 0.25 color orange position center define centroid radius 0.25 color orange position center sel define centroid radius 0.25 color orange position sel These do not work. I am under the impression that the centroid is a marker object and should have some position argument. Can anyone help me? Thanks, -- German Barcenas Ph.D Candidate | Materials Science and Engineering Materials Modeling and Theory Group Boise State University germanbarcenas(a)u.boisestate.edu | 940-577-5094

2 2

Chimera and ChimeraX commercial license
by Jai Vekeria 15 Mar '22

15 Mar '22

Hello, My name is Jai, I am a data scientist at Tectonic Therapeutics in Watertown MA, I would like to purchase 5 commercial licenses for Chimera and ChimeraX, I am assuming based on the little technical information included on the product page, that any windows 10 64-bit machine would suffice, we have some machine with a 1 Gb of ram and a 1.2Ghz processor and no GPU that we plan to use. Thanks, Jai Disclaimer The information contained in this communication from the sender is confidential. It is intended solely for use by the recipient and others authorized to receive it. If you are not the recipient, you are hereby notified that any disclosure, copying, distribution or taking action in relation of the contents of this information is strictly prohibited and may be unlawful. This email has been scanned for viruses and malware, and may have been automatically archived by Mimecast Ltd, an innovator in Software as a Service (SaaS) for business. Providing a safer and more useful place for your human generated data. Specializing in; Security, archiving and compliance. To find out more visit the Mimecast website.

3 2

Outputting ChimeraX RMSD values after using matchmaker in a .PY script?
by Steven Truong 14 Mar '22

14 Mar '22

Dear ChimeraX admins, I am using matchmaker (mmaker) since the RMSD calculations done using the function have been very useful. However, I’m currently having some trouble outputting these values. At first, I tried to use matchmaker in a .PY script and then output these values via “log save”. Unfortunately, I haven’t been able to get this to work because whenever I try to do “log save” in a script (in terminal/command line), I get “no log tool to save”. Is there a way to “log save” if running a .PY script in a command line? Or is there a simpler way to get the values I need from matchmaker? Thank you for your help, Steven Truong sdt45(a)cam.ac.uk<mailto:sdt45@cam.ac.uk>

2 1

solvate
by Joe Greenstone 13 Mar '22

13 Mar '22

In Chimera, solvation can be done via Tools/Structure Editing/Solvate How is solvation done in ChimeraX ? Thanks in advance.

2 1

Aligning small molecules, ligands
by Noriega, Heather 12 Mar '22

12 Mar '22

Hello, I hope you are well Elaine. I am wondering if there is a way to align my combined model UNL to my model 2. In hopes this could be a reference model of my docking done in Chimera for future builds. I did figure out the bonding, thank you. :) I attached the session, and have read the align command. I am just unsure how to manipulate it to superimpose the ligand. align matchatoms (the whole model 2) toAtoms (UNL on model 1). Thanks for your help. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883

2 2

2D Residue Plot
by Avinoam Aryeh Singer 11 Mar '22

11 Mar '22

Hey there, I was wondering whether there was a way to control the angle of the 2D residue plot generated from the "Interfaces" tool, such that creating plots from two aligned proteins will give me comparable plots. As you can see in the image below, the two structures are slightly rotated relative to one another, despite being aligned. Thanks! Avi Singer ?[cid:05b972a6-633f-4ee1-a7ce-ee7cf1f78284] Avinoam Singer PhD Candidate | Keating Lab Massachusetts Institute of Technology

4 7

Joining models together in ChimeraX
by Christopher Camitta 10 Mar '22

10 Mar '22

Hi all, I am trying to join together two protein structures (in my case, one protein without the N-terminal domain combined with the NTD of a related protein). I came across a tutorial on how to do this in Chimera ( https://2019.igem.org/wiki/images/f/f3/T--UNSW_Australia--Daniel_Winter_Chi…) but from what I can tell ChimeraX's Build Structure tool doesn't have the options required to do this. Is there a way to join together two models in ChimeraX? Thanks, Chris

2 1

ChimeraX
by Alejandro Amor 10 Mar '22

10 Mar '22

Hi there: I am trying to download ChimeraX for academic use and can't find a link to do it. Can you please provide some guidance? Thanks, Alex ______________________________ Alejandro Amor-Coarasa, PhD Assistant Professor of Nuclear Medicine in Radiology Director of the Radiochemistry Laboratory Albert Einstein College of Medicine 1300 Morris Park, 703-GB Bronx, NY 10461 Work: 718-430-3776 cell: 786-543-1534 e-mail: alejandro.amor(a)einsteinmed.org

2 1

Analysis of the protein-ligand interactions using ViewDock
by Enrico Martinez 09 Mar '22

09 Mar '22

Dear ChimeraX users! I would like to use ChimeraX to calculate protein-ligand contacts established in docking calculations for the ensemble of the docking solutions (88 conformations of the ligand saved in multi-model format). Basically using the GUI of the UCSF Chimera previously I could do the following routine for the analysis of docking results: 1. Open the protein PDB 2. Use the Surface/Binding Analysis > ViewDock tool to open the docking poses 3. Using the Model Panel, select all docking poses 4. Use the Surface/Binding Analysis > FindHBond tool to locate all H-bonds. Make sure to check "Only find H-bonds with at least 1 end selected". You can check "write information to file" to save the H-bonds. May I adapt this protocol with the ChimeraX to perform such computing in batch (no-gui mode)? What should be the differences in the commands between Chimera and ChimeraX ( I've already seen that ViewDock is available in the ChimeraX as well...) Many thanks in advance! Cheers Enrico

2 8

Unable to vary atomRadius by relative amounts
by Christopher Handelmann 04 Mar '22

04 Mar '22

Hi, I am trying to adjust the size of multiple individual residues in a molecule. I am attempting this with the "size [Target] atomRadius +[value]" command. When I run this, it doesn't perform a relative shift of each atom size in the residue but appears to set all atoms in the residue to an absolute size of the value. The documentation states that including the plus sign should make it a relative change. I am using ChimeraX 1.2.5. I appreciate your help figuring this out, Christopher Handelmann

2 1

How to view consurf result in chimerax
by Shin, Yeonoh 03 Mar '22

03 Mar '22

Hello, I ran MSA in Consurf website, however I can not open the color-coded pdb result in Chimera or ChimeraX. When I click the link, attached error shows up. When I tried to open the link in chimeraX command line, another error shows up (attached). Could you tell me what I need to do to see the color-coded result in Chimera or X? Thank you. Yeonoh

2 1

Commands - bond angle and minimize
by chung kelvin 02 Mar '22

02 Mar '22

Hello all and Elaine, I am new here and would greatly appreciate Elaine and the Chimera Team, ChimeraX is so wonderful and you guys are not just providing the support to scientists, but advancing drug discovery and life science for humanity. Long story short, I have 3 problems in creating an enzyme-substrate model 1. I make a bond between the substrate and the enzyme, however, I could not make a right bond angle (kindly see the attached file, the bond angle between "Ser70 OG", "UNL1 C7", and "UNL1 O2", should be 120). I tried the command "bond angle", but don't know how to use it, and could not find the description about this command. How could this command be used? Could the bond angle be changed in Chimera? 2. 3. If the bond angle can be fixed, I need to eliminate any clashes before conducting energy minimization, however, the Tool "Rotamer" could not be applied to this covalently bound ligand. Is there some way to generate "rotamer" for this case? 4. 5. In the old version Chimera, there is a Tool called "minimize structure" and "Join Model (under "Build structure")" would it be any similar Tool in ChimeraX? 6. Again, thank you very much for your help. Cheers Kelvin Chung ABCT Department The Hong Kong Polytechnic University

2 3

Permission denied writing file...
by 翼翱张 01 Mar '22

01 Mar '22

Hi Sir/Madam, When I press the button ‘save snap shot to desk’, it shows ‘Permission denied writing file C:\Users\zhang\Desktop\image1.png’. how should I open the permission? Please help me. Looking forward to your reply. Sincerely, Wing 从 Windows 版邮件<https://go.microsoft.com/fwlink/?LinkId=550986>发送

3 2

Surface rendered trajectory
by Venkatareddy Dadireddy 01 Mar '22

01 Mar '22

Hi, I am visualizing MD trajectory in ChimeraX and making movie of a trajectory. I want to incorporate "time stamp" of a trajectory into my movie. How can I do it in ChimeraX? Thank you, Venkat

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Re: [chimerax-users] How to view SwissDock output in ViewDockX
by Eden Fussner - Dupas 27 Feb '22

27 Feb '22

Hi Elaine, I’m not sure if you’ve answered this elsewhere - but I am having the same issue another user was having. The output of Swissdock isn’t being recognized by the ViewDockX tool. I am trying to pick the best model stearic acid in this PLAT protein (an AlphaFold model). Any help would be most appreciated. Warmly, Eden

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Stack thickness question and cine playing?
by Rubenstein, Jason 25 Feb '22

25 Feb '22

Hi! Two questions: 1. This 3D dataset is only about 30 mm thick in the Z direction. When ChimeraX is displaying it, it shows the thickness about 50x too thick. Any way to adjust this? [cid:007921ae-20a5-4928-963c-23013d90a69e] 1. this is a "4D" dataset, with 20 phases of 3D stacks. Any way to "play" the cine? Thanks! Jason Rubenstein, M.D. Codirector, Cardiac MRI Associate Professor, Medical College of Wisconsin

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Surface zone and movie recording
by Lewandowski, Jozef 25 Feb '22

25 Feb '22

Hi, I would like to use "surface zone" command to visualise a substrate channel in an animation of an MD trajectory. For that I would like to regenerate the surface every frame with "perframe". However, if I do that when I record the movie the entire surface (instead of just the selected zone) will flash before the zone is displayed. Is there any way so that only the surface zone will be displayed from frame to frame without the entire surface flashing? I essentially just would like to follow the changes to the substrate channel without any distractions. Thank you, Józef ------------------------------------------------------------------------------------------------------ Józef R. Lewandowski Professor | Department of Chemistry | University of Warwick<http://www2.warwick.ac.uk/> j.r.lewandowski(a)warwick.ac.uk<mailto:j.r.lewandowski@warwick.ac.uk> | External: +44 (0) 24 76151355 | Internal: 51355 Millburn House: F07 | Coventry CV4 7AL | Find us on the interactive map<http://www2.warwick.ac.uk/about/visiting/maps/interactive/> Lewandowski group website<https://www2.warwick.ac.uk/fac/sci/chemistry/research/lewandowski/lewandows…> | Warwick solid-state NMR group website<http://www2.warwick.ac.uk/fac/sci/physics/research/condensedmatt/nmr/>

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Ask for help with chimeraX
by 培慧张 25 Feb '22

25 Feb '22

Dear UCSF ChimeraX： We love the software you developed, ChimeraX. With high-performance rendering of large structures and data, the ability to quickly and microfiber slim readers and write millimeter ciliates, fast and robust solvent elimination surfaces, interactive ambient occlusion lighting, and curved cylindrical "tube" spirals with cartoon integration, our research team especially loves your software. Compared with UCSF Chimera1.16, we found that ChimeraX lacks the function of Organization, but we really need this function, how can we choose to use ChimeraX to solve the problem of missing this function? Can we use this feature as an external software plug into The SummerX? Hope to get help from your school and restore me, thank you.

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Re: [chimerax-users] correct format for attribute information file (.defattr)
by Rangarajan, Amith 24 Feb '22

24 Feb '22

Hello everyone, I am trying to add mutation counts as a attribute and use it to generate a map of hotspots on the protein . I followed the format provided on chimerax documentation and i am getting this error : SyntaxError: Line 12 in KIT-mutations-count.defattr is either not of the form 'name: value' or is missing initial tab File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\chimerax\std_commands\defattr.py", line 107, in defattr raise SyntaxError("Line %d in %s is either not of the form 'name: value'" i am on windows 11 using chimerax 1.3. thanks amith

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perspective or orthoscopic view - how to change
by Dmitry Semchonok 24 Feb '22

24 Feb '22

Dear colleagues, How to change the camera view for 3D map for from the perspective to orthoscopic or vice versa Thank you Sincerely, Dmitry

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Ask for help with chimeraX
by 泡沫 24 Feb '22

24 Feb '22

     We love the software you developed, ChimeraX. With high-performance rendering of large structures and data, the ability to quickly and microfiber slim readers and write millimeter ciliates, fast and robust solvent elimination surfaces, interactive ambient occlusion lighting, and curved cylindrical "tube" spirals with cartoon integration, our research team especially loves your software. Compared with UCSF Chimera1.16, we found that ChimeraX lacks the function of Organization, but we really need this function, how can we choose to use ChimeraX to solve the problem of missing this function? Can we use this feature as an external software plug into The ChimeraX?       Hope to get help from your school and restore me, thank you.

1 0

Re: [chimerax-users] alphafold predict stops after MSA step (google colab pro)
by Rangarajan, Amith 23 Feb '22

23 Feb '22

Hi, I am new to using alphafold for prediction, i tried today with a reasonable size model ( 400 AA ) of a kinase domain. i opted to use 'high RAM " available on colab pro and after running for an few hours , the job stops without any error, the colab notebook had disconnected due to inactivity and it did not generate any models. please share with me your experience of using alphafold from within chimerax , helpful tips to get the job to finish . here is the output ( output on google colab): Sequence length 401 Have Colab GPU runtime Installing HMMER for computing sequence alignments Installing matplotlib to plot sequence alignment coverage Installing AlphaFold Installing OpenMM for structure energy minimization Finding fastest mirror for sequence databases using united states Searching sequence databases (147 Gbytes). Search will take 29 minutes or more. Searching uniref90 sequence database, 59 Gbytes 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Searching smallbfd sequence database, 17 Gbytes 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Searching mgnify sequence database, 71 Gbytes 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Computing multiple sequence alignment 327620 similar sequences found (311112 uniref90, 16008 smallbfd, 500 mgnify) [cid:4e178c51-cd4c-4958-b2e8-fa714cbfcd07] Computing structures using 5 AlphaFold parameter sets: model_1 thanks a lot again for all your support, best amith

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Drawing objects in ChimeraX?
by de Miranda Seabra, Gustavo 23 Feb '22

23 Feb '22

Hi, I was wondering if it is possible to draw objects in ChimeraX. More specifically, I'd like to show the gridbox used for docking calculations, so it would be nice if I could draw a cube, and even better if it can be drawn as a surface that could have color, transparency, etc. How to do this in ChimeraX? Thanks a lot! -- Gustavo Seabra Research Associate Professor Center for Natural Products, Drug Discovery, and Development (CNPD3) Department of Medicinal Chemistry College of Pharmacy University of Florida, Gainesville, FL, USA

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Re: [chimerax-users] Regarding generating volume surface in ChimeraX for large maps
by Tom Goddard 22 Feb '22

22 Feb '22

Hi Rakesh, ChimeraX displays just a single plane when you open a map file larger than 256 Mvoxels -- often the situation for electron microscopy tomograms, for example a 2048 by 2048 by 100 map (400 Mvoxels), but also for large electron microscopy single particle reconstructions, e.g. 800 x 800 x 800 (512 Mvoxels). Maps larger than 16 Mvoxels will not be shown at full resolution (step 1), instead the step size will be chosen to only display at most 16 Mvoxels when the map is first opened, again to improve load speed for common interactive use cases. So if you are writing a script and need the full map shown always include a volume command to assure it is shown how you want, for example to show all planes, volume #1 region all style surface or to assure it is shown at full resolution volume #1 step 1 region all style surface and to make sure the threshold level is what you want you can specify it too volume #1 level 4.5 step 1 region all style surface There are volume command options that set the 256 MVoxel limit for planes (option name "voxelLimitForPlane") and 16 MVoxel full resolution limit (option name "voxelLimit") that you can use to change the default for the current session, but unfortunately ChimeraX currently does not offer a way to save new default values. These are all documented https://www.cgl.ucsf.edu/chimerax/docs/user/commands/volume.html#sampling Tom > On Feb 18, 2022, at 12:47 PM, Rakesh Ramachandran <rakeshramachandran10(a)gmail.com> wrote: > > Hi Tom, > > I am trying to segment volume using 'volume splitbyzone' in ChimeraX for a large number of maps. But what I observed is that some of the maps are displayed as planes instead of surfaces and this affects the volume splitbyzone command. > > I tried using 'volume style surface' but it doesn't seem to work unless I manually set it in the GUI. What option do I use to generate surfaces for map volumes automatically from the command line in such cases? > > -- > Regards > Rakesh Ramachandran > Postdoctoral Scholar > Department of Bioengineering and Therapeutic Sciences > University of California, San Francisco > Byers Hall Room 501 > 1700 4th Street > San Francisco, CA 94143, USA

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Editing preset for initial colors
by Niels Bradshaw 22 Feb '22

22 Feb '22

Hi Elaine, Is there a way in chimera X to change the initial colors preset for new models? I’m not into the default tan color, so I end up changing the color immediately every time I open a new model. In previous versions of Chimera, I had disabled color by model and set all new models to open with grey. In pymol, I defined the colors for the first 10 models I open in the startup script, which is even more convenient. Having the option to have the default to color by chain could also be nice if that is possible. I tried some workarounds like redefining the tan color, but it appears that is not allowed. Thanks, Niels

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Re: [chimerax-users] Mailman privacy alert
by Ralph Loring 22 Feb '22

22 Feb '22

Hi, I keep getting these notifications that ChimeraX on both my laptop and my office computer is not registered and I need to register them again. I think between the two computers, I've registered the program four times in the past two months. What's up with this? Ralph Loring Ralph H. Loring Associate Professor of Pharmacology Department of Pharmaceutical Sciences 166 TF Northeastern University 360 Huntington Avenue Boston, MA 02115 USA 617-373-3216 office 617-373-8886 fax r.loring(a)northeastern.edu On Thu, Feb 17, 2022 at 8:32 PM <chimerax-users-bounces(a)cgl.ucsf.edu> wrote: > An attempt was made to subscribe your address to the mailing list > chimerax-users(a)cgl.ucsf.edu. You are already subscribed to this mailing > list. > > Note that the list membership is not public, so it is possible that a bad > person was trying to probe the list for its membership. This would be a > privacy violation if we let them do this, but we didn't. > > If you submitted the subscription request and forgot that you were already > subscribed to the list, then you can ignore this message. If you suspect > that > an attempt is being made to covertly discover whether you are a member of > this > list, and you are worried about your privacy, then feel free to send a > message > to the list administrator at chimerax-users-owner(a)cgl.ucsf.edu. >

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Re: [chimerax-users] Bundle dependency
by Anthony James Schaefer 21 Feb '22

21 Feb '22

Katie, I'm not sure. I tried adding pdb-objects to one of my bundle's dependencies, and it was installed. I'm testing this on a ChimeraX 1.4 daily build. My bundle_info.xml has this: <Dependencies> <Dependency name="ChimeraX-Core" version=">=1.2.dev"/> <Dependency name="pdb-objects"/> </Dependencies> and my log has this after installing (along with a bunch of other stuff): Looking in indexes: https://pypi.org/simple, https://cxtoolshed.rbvi.ucsf.edu/pypi/ Processing c:\users\normn\documents\github\chimerax_themes\dist\chimerax_themes-0.3.1-py3-none-any.whl Requirement already satisfied: ChimeraX-Core>=1.2.dev in e:\chimerax 1.4.dev202202010639\bin\lib\site-packages (from ChimeraX-themes==0.3.1) (1.4.dev202202010639) Collecting pdb-objects Using cached pdb_objects-0.1.3-py3-none-any.whl (6.6 kB) Installing collected packages: pdb-objects, ChimeraX-themes Successfully installed ChimeraX-themes-0.3.1 pdb-objects-0.1.3 --- Successfully installed ChimeraX-themes-0.3.1 pdb-objects-0.1.3 Installed ChimeraX-themes (0.3.1) Towards the bottom, it says it installed pdb-objects and my bundle. I can then go into the shell and import pdb_objects without error. Best, Tony ________________________________ From: Zeng, Katie <jingrou.zeng18(a)imperial.ac.uk> Sent: Monday, February 21, 2022 2:59 PM To: Anthony James Schaefer <tony.schaefer(a)uga.edu> Subject: Re: Bundle dependency [EXTERNAL SENDER - PROCEED CAUTIOUSLY] Hi Tony, Thanks for pointing that out. I've now changed the dependency to pdb-objects, but I still get the same error when I try to use the bundle in ChimeraX. Have you got any idea why it's giving this error? Best Regards, Katie ________________________________ From: Anthony James Schaefer <tony.schaefer(a)uga.edu> Sent: 21 February 2022 17:57 To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu>; Zeng, Katie <jingrou.zeng18(a)imperial.ac.uk> Subject: Re: Bundle dependency This email from tony.schaefer(a)uga.edu originates from outside Imperial. Do not click on links and attachments unless you recognise the sender. If you trust the sender, add them to your safe senders list<https://spam.ic.ac.uk/SpamConsole/Senders.aspx> to disable email stamping for this address. Katie, It looks like PDB objects on PyPI is called pdb-objects, not pdb_objects. For dependencies, ChimeraX looks for the package name and not the import name. Best, Tony ________________________________ From: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu> on behalf of Zeng, Katie via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> Sent: Monday, February 21, 2022 11:50 AM To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject: [chimerax-users] Bundle dependency [EXTERNAL SENDER - PROCEED CAUTIOUSLY] Hi, I'm currently working on building a membrane builder bundle and it requires the use of a python library called 'pdb_objects'. Following the tutorial on the website, I'm adding the following line to my bundle_info.xml file under the dependencies tag: <Dependency name="pdb_objects"/> It still gives me an error of <No module named 'pdb_objects'> when I load my bundle in ChimeraX. How can I allow the use of this library in my bundle? Thanks for your help! Best Regards, Katie

1 0

Bundle dependency
by Zeng, Katie 21 Feb '22

21 Feb '22

Hi, I'm currently working on building a membrane builder bundle and it requires the use of a python library called 'pdb_objects'. Following the tutorial on the website, I'm adding the following line to my bundle_info.xml file under the dependencies tag: <Dependency name="pdb_objects"/> It still gives me an error of <No module named 'pdb_objects'> when I load my bundle in ChimeraX. How can I allow the use of this library in my bundle? Thanks for your help! Best Regards, Katie

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Re: [chimerax-users] No suitable models found for viewDockX
by Rangarajan, Amith 21 Feb '22

21 Feb '22

hello chimeraX, I am trying to open a glide docking result using viewdockx and i am getting this error message ('no suitable models found"). I tried opening the file as .mae file ( protein and ligand are both in same model )and a pv.mae file ( protein and ligand are in diff models). I am still getting the same error. I am using chimerax ver 1.3 please help me see what i am missing. thanks amith

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Question about Coulombic electrostatic potential
by Sunisa Yoodee 21 Feb '22

21 Feb '22

Dear UCSF ChimeraX We used the ChimeraX program to calculate electrostatic potential. By using the coulombic command, a molecular surface was generated and colored. However, we also need the electrostatic potential value (kcal/(mol*e))of the protein. Could you please give some advices how to get this value? Best Regards, Sunisa Yoodee -- *Sunisa Yoodee*, Ph.D Medical Proteomics Unit, Faculty of Medicine Siriraj Hospital, Mahidol University, 6th Floor SiMR Building, 2 Wanglang Road, Bangkoknoi, Bangkok 10700, THAILAND Tel: 66-8-06691102 e-mail: yd.sunisa(a)gmail.com

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Define axis tool missing?
by James Hodgkinson-Bean 20 Feb '22

20 Feb '22

Hi I am currently doing some geometric analysis of a protein complex, and was wanting to define certain axis normal to planes I have defined; on the online chimerax documentation there seems to be an option “define axis”, however in my actual chimeraX program, this command doesn’t work, and is not listed under the “help define” command which shows how to define planes and centroids. I am running ChimeraX version 1.3 (2021-12-08), which I downloaded recently. Any assistant would be much appreciated 😊 P.S I absolutely love chimeraX!! It is one of the best pieces of software I’ve ever used. Cheers, James.

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The ChimeraX-Modeller interface
by Ralph Loring 18 Feb '22

18 Feb '22

Hi, The intracellular domain (ICD) of Alpha7 nicotinic receptors, like almost all eukaryotic Cys-loop receptors, is not resolved using X-ray crystallography or cryo-EM. Last week the PDB for an ensemble of NMR ICD structures for the receptor was released (PDB 7RPM). I've been unsuccessfully trying to use ChimeraX and Modeller to make a model of a subunit that includes the ICD. The 7RPM models include all 4 transmembrane domains and the ICD (but lacks the extracellular domain), so there is considerable overlap with the 7KOO PDB fo a7. I started by deleting all but one of the identical subunits in the 7KOO pdb and loaded one of the 7RPM models and tried to use Modeller to make a construct that includes both the extracellular domain and the ICD. Unfortunately, even though both 7KOO and the single 7RPM are in the sequence alignments window, the ChimeraX-Modeller combination ignores the structure that is not chosen as the target (e.g. if 7RPM is the target, there is no extracellular domain, but if 7KOO is the target, there is either no ICD or the ICD that is shown bears no relevance to the structure in 7RPM). I can align the two structures well with a low RMSD using Matchmaker because of the TMDs overlapping. I just want to fill in the missing parts. Is there a special trick to get Modeller to fill in the missing parts using ChimeraX as the interface? I'm not that experienced using Modeller. Thanks, Ralph H. Loring Associate Professor of Pharmacology Department of Pharmaceutical Sciences 166 TF Northeastern University 360 Huntington Avenue Boston, MA 02115 USA 617-373-3216 office 617-373-8886 fax r.loring(a)northeastern.edu

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surfvalues.py
by 始夏谨柘 18 Feb '22

18 Feb '22

      Hello,          This python script was downloaded on UCSF CHIMERA page (https://www.rbvi.ucsf.edu/trac/chimera/attachment/wiki/Scripts/surfvalues.p…) and running it on UCSF CHIMERA X will cause an error. UCSF CHIMERA X (https://rbvi.github.io/chimerax-recipes/) has not found the corresponding script. If I still want to achieve the function of this script (surfvalues.py) , what should I do? I tried that at UCSF CHIMERA, but the volume of the protein is too large for it. Best Wishes,                                                                                                  FAYE

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System Requirements
by Niver, Terry 17 Feb '22

17 Feb '22

Hello, I am attempting to assist a researcher here at the University of Rochester configure a new laptop on which he wants to run ChimeraX. I was trying to locate the system requirements on the website but didn’t have any luck. Would someone be able to send me a list? Thanks, Terry Terry Niver Manager, Research and Academic Information Technology Technical Support University of Rochester School of Medicine and Dentistry E-mail: terry_niver(a)urmc.rochester.edu<mailto:terry_niver@urmc.rochester.edu> Phone: 585-276-5538

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fine tuning depthcue
by vincent Chaptal 17 Feb '22

17 Feb '22

Hi, I've been playing around a lot with depthcue-ing but I can't get it to do quite what I would like. I want to display a protein structure, with a focus on one zone and a "heavy" depthcue to have a strong "fog" hiding much of the background (without deleting the residues in the back). my script includes: lighting full #(sometimes I use soft too) lighting shadows true intensity 0.3 lighting qualityOfShadows finer lighting depthcue true depthCueStart 0.1 depthCueEnd 1.0 First, I have selected one residue and setting the rotation around it by using "cofr sel" My max depthcue is with "depthCueStart 0.1 depthCueEnd 1.0". I've tried to change these numbers in many different ways, including negative or very large numbers) but I can't get it to be thicker. Could you help me please. I missed the meaning of these values, so I'm blind on their use. Thank you Vincent -- Vincent Chaptal, PhD Director of GdR APPICOM Drug Resistance and Membrane Proteins Lab MMSB -UMR5086 7 passage du Vercors 69007 LYON FRANCE +33 4 37 65 29 01 http://www.appicom.cnrs.fr http://mmsb.cnrs.fr/en/

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Re: [chimerax-users] VR Support
by Jessie Lopez 16 Feb '22

16 Feb '22

I am writing an article promoting the use of VR for modelling. I use an HTC Vive to access ChimeraX VR, but I have heard rumours it will be discontinued soon. The Samsung Odyssey is already discontinued. With Meta dominating the VR headset market, many companies are bailing out. Do you have any recommendations about which headsets should scientists invest in if they want to use ChimeraX? Thank you! -. .-. .-. .-. .-. .-. .-. .-. .-. .-. .-. .-. . ||*\*|||*\* /|||*\*|||*\* /|||*\*|||*\* /|||*\*|||*\* /|||*\*|||*\* /|||*\*|||*\* /| |/ *\*|||*\*|||/ *\*|||*\*|||/ *\*|||*\*|||/ *\*|||*\*|||/ *\*|||*\*|||/ *\*|||*\*|| ~ `-~ `-` `-~ `-` `-~ `-~ `-~ `-` `-~ `-` `-~ `- *Jessie MNG Lopez Suzuki* PhD Candidate, Molecular, Cell and Developmental Biology *Zahler Laboratory* The Center for Molecular Biology of RNA University of California, Santa Cruz Sinsheimer 419 (831) 459-5127 *jlopez99(a)ucsc.edu <jlopez99(a)ucsc.edu>* (they, she or he pronouns)

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Re: [chimerax-users] Error reported by AlphaFold
by Tom Goddard 16 Feb '22

16 Feb '22

Hi Juntao, Yes, ChimeraX AlphaFold on Google Colab only handles about 1000 amino acids before running out of memory on the 5 year old GPUs (e.g. P100, K80, T4) with 16 Gbytes of GPU memory that they provide. This is a limitation of AlphaFold. Your 1500 amino acids would run fine on an Nvidia RTX 3090 GPU which has 24 Gbytes, or on higher-end GPUs like an Nvidia A40 with 48 Gbytes. These sequence size limits are a significant limitation of AlphaFold. Here is a web page I made showing AlphaFold runs that failed and succeeded and the largest sequences that worked in these tests on Colab was ~1100 residues, on an RTX 3090 it managed 2100 residues and on an A40 it got up to 3700 residues. https://www.rbvi.ucsf.edu/chimerax/data/alphafold-jan2022/afspeed.html Tom > On Feb 16, 2022, at 6:56 AM, Juntao Yu <juntao_yu(a)g.harvard.edu> wrote: > > Hi Tom, > > Thank you for your email. I checked the log and realized the failure was indeed because of out of memory on Google Colab. The protein complex is about 1500 amino acids large so probably that is the reason. It’s good to know that it might take lots of memory for alphaFold to calculate large complexes. I will try to run the prediction on our clusters or lab computers with GPU instead then. Thank you. > > Best, > Juntao

1 0

alphafold block
by Roberto Marabini 15 Feb '22

15 Feb '22

Hi, I would like to write a script that executes "alphafold predict SEQUENCE" and then postprocess the results. The script would be similar to: from chimerax.core.commands import run run(session, "alphafold predict %s" % sequence_data) # wait until alphafold is done # and postprocess the file best_model.pdb but I do not know how to implement the part "wait until alphafold is done" if, after launching alphafold, I create a loop similar to: === counter = 0 current_size = _getSize(file_path) while current_size !=_getSize(file_path) or _getSize(file_path)==0 or not os.path.exists(file_path): current_size =_getSize(file_path) time.sleep(60) counter += 1 if counter > 240: # break after four hours if file is not created break ==== the loop is executed as soon as the alphafold command has been sent to google, the alphafold-colab window is not shown until the loop is finished and therefore, alphafold execution never starts. So the question is: how can I write a script that waits until the command "alphafold predict ..." finishes and then executes some code. Thanks Roberto

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Re: [chimerax-users] error with open :: 'foreach' has no suffix
by Eric Pettersen 15 Feb '22

15 Feb '22

Yes, that was quite helpful. The 'foreach' option only became available starting with the 1.3 release. You are running 1.2.5, so you need to upgrade. --Eric > On Feb 14, 2022, at 3:35 PM, Rangarajan, Amith <Amith.Rangarajan(a)ucsf.edu> wrote: > > This Message Is From an External Sender > This message came from outside your organization. > hi Eric, > > i have submitted a bug report > > > thanks > amith > From: Eric Pettersen <pett(a)cgl.ucsf.edu <mailto:pett@cgl.ucsf.edu>> > Sent: Monday, February 14, 2022 3:15 PM > To: Rangarajan, Amith <Amith.Rangarajan(a)ucsf.edu <mailto:Amith.Rangarajan@ucsf.edu>> > Cc: ChimeraX Users Help <ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu>> > Subject: Re: [chimerax-users] error with open :: 'foreach' has no suffix > > This Message Is From an External Sender > This message came from outside your organization. > Hi Amith, > I don't care so much about the contents of your script per se — I'd like to see the contents of the log when the error occurs. Do this: run the command that generates the "'foreach' has no suffix" error and then use Help→Report A Bug and submit a bug report. That will include the contents of the log, which is what I need to see. Thanks! > > --Eric > >> On Feb 10, 2022, at 4:52 AM, Rangarajan, Amith <Amith.Rangarajan(a)ucsf.edu <mailto:Amith.Rangarajan@ucsf.edu>> wrote: >> >> This Message Is From an External Sender >> This message came from outside your organization. >> Dear Tom and Eric, >> >> I used notepad ++ to make sure that the cxc file was not a .txt ( i am on windows) and i am still getting the error ( foreach has no suffix) . i have attached my .cxc script . >> >> I am trying to read a set of .mae files and write a log file with RMSD and some distance measurements. >> >> I am new to chimera and would benefit a lot from your review of my script and possible fixes for this issue. >> >> thank a lot for your time. >> >> best regards, >> amith >> From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> >> Sent: Tuesday, February 8, 2022 10:36 AM >> To: PETTERSEN, ERIC <pett(a)cgl.ucsf.edu <mailto:pett@cgl.ucsf.edu>> >> Cc: Rangarajan, Amith <Amith.Rangarajan(a)ucsf.edu <mailto:Amith.Rangarajan@ucsf.edu>> >> Subject: Re: [chimerax-users] error with open :: 'foreach' has no suffix >> >> This Message Is From an External Sender >> This message came from outside your organization. >> Hi Eric, >> >> Not quite sure I understand your theory abut Amith's error. In current ChimeraX daily build using non-existent files with open command >> >> open something.cxc foreach somethingelse.py >> > No such file/path: something.cxc >> >> gives a very sensible error message and does not try to interpret "foreach" as a file name. >> >> Tom >> >>> On Feb 8, 2022, at 9:40 AM, Eric Pettersen via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>> >>> Hi Amith, >>> That error message indicates to me that the first file name (script.cxc) isn't being recognized as a ChimeraX command script file. So take a hard look at the command you typed and make sure that the suffix for that file is ".cxc" and not something mistyped like ".cxs" or whatnot. >>> >>> --Eric >>> >>> Eric Pettersen >>> UCSF Computer Graphics Lab >>> >>> >>>> On Feb 8, 2022, at 6:25 AM, Rangarajan, Amith via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>>> >>>> This Message Is From an External Sender >>>> This message came from outside your organization. >>>> Hi, >>>> >>>> I am trying to run a script and want to use foreach ( open script.cxc foreach *.pdb) to iterate through several pdb files in the working directory. >>>> >>>> I had no issues with running it earlier, but since last few tries, i am getting an error stating that ""'foreach' has no suffix"" >>>> >>>> I am not able to figure out how to debug this. >>>> >>>> I am using the latest build of chimerax. >>>> >>>> I will highly appreciate your suggestions on fixing this. >>>> >>>> best >>>> amith >>>> _______________________________________________ >>>> ChimeraX-users mailing list >>>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>>> Manage subscription: >>>> https://plato.cgl.ucsf.edu/mailman/listinfo/chimerax-users <https://plato.cgl.ucsf.edu/mailman/listinfo/chimerax-users> >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>> Manage subscription: >>> https://plato.cgl.ucsf.edu/mailman/listinfo/chimerax-users <https://plato.cgl.ucsf.edu/mailman/listinfo/chimerax-users> >> <RMSD-distance-final.cxc>

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Re: [chimerax-users] error with open :: 'foreach' has no suffix
by Rangarajan, Amith 14 Feb '22

14 Feb '22

Dear Tom and Eric, I used notepad ++ to make sure that the cxc file was not a .txt ( i am on windows) and i am still getting the error ( foreach has no suffix) . i have attached my .cxc script . I am trying to read a set of .mae files and write a log file with RMSD and some distance measurements. I am new to chimera and would benefit a lot from your review of my script and possible fixes for this issue. thank a lot for your time. best regards, amith ________________________________ From: Tom Goddard <goddard(a)sonic.net> Sent: Tuesday, February 8, 2022 10:36 AM To: PETTERSEN, ERIC <pett(a)cgl.ucsf.edu> Cc: Rangarajan, Amith <Amith.Rangarajan(a)ucsf.edu> Subject: Re: [chimerax-users] error with open :: 'foreach' has no suffix Hi Eric, Not quite sure I understand your theory abut Amith's error. In current ChimeraX daily build using non-existent files with open command open something.cxc foreach somethingelse.py > No such file/path: something.cxc ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd Hi Eric, Not quite sure I understand your theory abut Amith's error. In current ChimeraX daily build using non-existent files with open command open something.cxc foreach somethingelse.py > No such file/path: something.cxc gives a very sensible error message and does not try to interpret "foreach" as a file name. Tom On Feb 8, 2022, at 9:40 AM, Eric Pettersen via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu<mailto:chimerax-users@cgl.ucsf.edu>> wrote: Hi Amith, That error message indicates to me that the first file name (script.cxc) isn't being recognized as a ChimeraX command script file. So take a hard look at the command you typed and make sure that the suffix for that file is ".cxc" and not something mistyped like ".cxs" or whatnot. --Eric Eric Pettersen UCSF Computer Graphics Lab On Feb 8, 2022, at 6:25 AM, Rangarajan, Amith via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu<mailto:chimerax-users@cgl.ucsf.edu>> wrote: This Message Is From an External Sender This message came from outside your organization. Hi, I am trying to run a script and want to use foreach ( open script.cxc foreach *.pdb) to iterate through several pdb files in the working directory. I had no issues with running it earlier, but since last few tries, i am getting an error stating that ""'foreach' has no suffix"" I am not able to figure out how to debug this. I am using the latest build of chimerax. I will highly appreciate your suggestions on fixing this. best amith _______________________________________________ ChimeraX-users mailing list ChimeraX-users(a)cgl.ucsf.edu<mailto:ChimeraX-users@cgl.ucsf.edu> Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimerax-users _______________________________________________ ChimeraX-users mailing list ChimeraX-users(a)cgl.ucsf.edu<mailto:ChimeraX-users@cgl.ucsf.edu> Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimerax-users

2 1

Models panel selecting
by William Hofsøy 14 Feb '22

14 Feb '22

Hi, The checkboxes for selecting models in the "Models" panel can't select multiple models without first selecting their parent model and then unchecking all the other models. So I would like to request that it would be possible to select multiple models somehow, either shift clicking or maybe just by default as is what I would expect from them being checkboxes. Best Regards, William

2 1

Error reported by AlphaFold
by Juntao Yu 14 Feb '22

14 Feb '22

Dear ChimeraX community, I am a graduate student from Harvard Medical School who recently became interested in using AlphaFold-Multimer to predict protein complex structures of my interest. I have been tried a few times of predicting one protein complex and I was able to finish all MSA. However, when AlphaFold starts predicting the structure, all five models were reported as “error”. It is surprising to me because it is known that these two proteins should form a complex. I noticed in the script on the line is: “print ('\nAlphaFold generated an error computing %s, error logged to %s\n'% (model_name, error_log_path))”. The results printed exactly what this line says. I am wondering whether it means the Multimer is not able to predict this complex structure? Is there any tutorial that I can find to change parameters in order to try to improve and get a structure? Thanks, Juntao ------------------------------------------ Juntao Yu | Ph.D. candidate Moazed Lab Department of Cell Biology Harvard Medical School 240 Longwood Avenue Boston, MA 02115

2 1

Issues with download
by Clara Kjerfve 14 Feb '22

14 Feb '22

Hello, I have downloaded the updated daily version of your software but am unable to open the app. I have updated to the newest software and still not able to open it. Can you please send me some steps on how to proceed. Thank you. Clara Kjerfve

2 1

color submodels using a palette
by vincent Chaptal 14 Feb '22

14 Feb '22

Dear all, I have a pdb with 20 submodels inside (NMR type) that opens well in chimeraX. I would like to color each submodels individually, using a palette accross these models. For example from model #1.1 in red to model #1.20 in blue. I couldn't find the command online, does it exist in ChimeraX? Thank you Vincent -- Vincent Chaptal, PhD Director of GdR APPICOM Drug Resistance and Membrane Proteins Lab MMSB -UMR5086 7 passage du Vercors 69007 LYON FRANCE +33 4 37 65 29 01 http://www.appicom.cnrs.fr http://mmsb.cnrs.fr/en/

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Re: [chimerax-users] python script for measuring distance
by Rangarajan, Amith 13 Feb '22

13 Feb '22

Hello everyone, Please see my script below: import os import sys from chimerax.core.commands import run as rc target_folder = '/wynton/home/jacobson/avranga1008/Documents/0-combo' os.chdir(target_folder) home =os.getcwd() all = os.listdir() xp_distance_file = os.path.join(home,'xp-distance.log') print_to_screen = sys.stdout mae_files =[] for f in all: if f.endswith('.mae'): mae_files.append(f) print(f'working on {f}') sys.stdout = open(xp_distance_file,'a') rc(session,"open " + f) rc(session,"measure center #1.1 & ligand mark true") rc(session,"measure center #1.1 :310,335,728,759 mark true") rc(session,"distance #2 #3") rc(session,"close") sys.stdout = print_to_screen print(f'completed writing xp-distance values to {xp_distance_file} ; now moving to next loop') for f in mae_files: line = f + '\n' open('file_list.txt','a').write(line) print("loop is complete") exit() I am curently using stdout to write the distance values to a file .I am currently running it on command line [cid:68afa919-1a35-470f-808c-242e97c85957] it seems like a round about way to do it. The output file has lot of special characters and it takes a bit of effort using regex to extract the values. I think there might be some logger in chimerax which can do this or some other better way to write results to a file , but i am not able to find it. ############# please let me know your suggestions on improving this code. thanks, amith

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Re: [chimerax-users] Chimera system requirements
by Elaine Meng 10 Feb '22

10 Feb '22

> On Feb 10, 2022, at 10:03 AM, Armin Delnia <armindelnia(a)gmail.com> wrote: > > Dear Sir/Madam, > I would like to ask what are the system requirements in order to run Chimera and ChimeraX in terms of the RAM and CPU specifications? Thank you. > Regards, > Armin Delnia Hello Armin, This e-mail address is for commercial licensing requests. For questions about using the program(s) we recommend chimerax-users(a)cgl.ucsf.edu and/or chimera-users(a)cgl.ucsf.edu. <https://rbvi.ucsf.edu/chimerax/docs/contact.html> <https://www.rbvi.ucsf.edu/chimera/docs/feedback.html> I don't have a specific answer for you, but I CC'd chimerax-users(a)cgl.ucsf.edu on this message so you don't need to do anything else this time. I only have the following general information: the download pages say which operating systems are supported for running the programs. The ChimeraX download page also recommends using a computer <4 years old. <https://www.rbvi.ucsf.edu/chimerax/download.html> <https://www.rbvi.ucsf.edu/chimera/download.html> Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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How to define axes in chimeraX
by Zhao, Bingchun (NIH/VRC) [F] 10 Feb '22

10 Feb '22

Hi, I’ve been using Chimera to define the axes of my model, then to calculate the angle of approach, by using Tools • Structure analysis • Axes/Planes/Centroids • Define axes But I wasn’t able to find out the equivalent function in chimeraX. Would you please direct me to that function in ChimeraX? Thank you so much! Best regards, Bingchun Bingchun Zhao, PhD Postdoctoral, VF Biodefense Research Section VRC/NIAID/NIH Bldg 40, Room 2607B 40 Convent Drive Bethesda, MD 20892 Tel: 301-761-7649 Email: bingchun.zhao(a)nih.gov<mailto:bingchun.zhao@nih.gov>

2 2

Show atom style as spheres and stick simultaneously
by Mary Liu 10 Feb '22

10 Feb '22

Dear Chimera X users, Is it possible to show atom style as spheres and stick simultaneously with spheres displayed as dots or mesh so the stick is still visible within sphere dots? Thank you Mary

2 4

Loading AlphaFold output
by Daniel Trejo Banos 10 Feb '22

10 Feb '22

Hello everyone, I have the results from some AlphaFold runs, is there a way to open them with ChimeraX, so I can see the plDDT, without needing to run Alphafold from within ChimeraX? Thank you and best regards

3 2

bonding Question
by Noriega, Heather 09 Feb '22

09 Feb '22

Hello, I hope you are well. I have a quick question about the bond command. I attached the pdb file I have been using to try and learn this command. I am having a hard time figuring out how I should write it on the command line. If I want to create a bond between residue Lys76 from the antibody and the Oxygen #2 from my polymer, how would I write it on the command line? bond :lys76:O2 I have read the section in the manual but I think I am misunderstanding something, it keeps giving me a mangled atom specifier. Also, I figured out the problem from my last question/email about the volume in my viral capsid. :) Thank you for your help on that one Elaine. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883

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Pseudo bonds of missing structure in cartoon style
by Wout Oosterheert 09 Feb '22

09 Feb '22

Dear ChimeraX team, I’m making figures of a protein structure that has 4 residues missing in a flexible region. When I show the atoms as “style stick”, I can see a dashed pseudo bond between the two residues that connect the missing segment. However, when I “show cartoons” of the same structure, the dashed line disappears and the pseudo bond is no longer visible. Would you have any suggestions on what to change to make the missing structure appear as a dashed line when the model is shown in cartoon style? Of interest, in a similar structure where 3 instead of 4 residues are missing, the dashed line is in fact shown when the model is shown in cartoon style. In addition, in regular Chimera the dashed line that represents the 4 missing residues remains visible in cartoon style. Thank you for your time. Best wishes, Wout Wout Oosterheert, PhD Max Planck Institute of Molecular Physiology Otto-Hahn-Str. 11 44227 Dortmund, Germany Phone +49-(0)231-133-2357 Email: wout.oosterheert(a)mpi-dortmund.mpg.de<mailto:wout.oosterheert@mpi-dortmund.mpg.de>

2 5

Keep color on vseries
by Eric Pettersen 08 Feb '22

08 Feb '22

> > From: "Hunkeler, Moritz" <Moritz_Hunkeler(a)DFCI.HARVARD.EDU <mailto:Moritz_Hunkeler@DFCI.HARVARD.EDU>> > Subject: Keep color on vseries > Date: February 8, 2022 at 8:20:31 AM PST > To: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> > > > Hi, > > I am sure I am missing a simple step here, but I would like to visualize a vseries where each frame is colored according to an underlying model. So, I color all frames with ‘color zone #id near #id distance 15’ and then start the vseries with ‘loop true’ and ‘maxFrameRate 2’. However, as soon as it loops around once, the coloring of all maps is set back to the starting default color. Same thing happens if I just start the vseries twice without ‘loop true’: during the first round, all maps are colored correctly, during the second round all map coloring is reset. This seems to happen only when started from the command line, and not when started from the vseries slider. Is it possible to keep the map coloring when starting the vseries from the command line? I am using the version released 20220204. > > Best, > Moritz

2 1

Re: [chimerax-users] error with open :: 'foreach' has no suffix
by Rangarajan, Amith 08 Feb '22

08 Feb '22

Hi, I am trying to run a script and want to use foreach ( open script.cxc foreach *.pdb) to iterate through several pdb files in the working directory. I had no issues with running it earlier, but since last few tries, i am getting an error stating that ""'foreach' has no suffix"" I am not able to figure out how to debug this. I am using the latest build of chimerax. I will highly appreciate your suggestions on fixing this. best amith

2 2

Extract densities option not available on Segment Map
by Andre LB Ambrosio 08 Feb '22

08 Feb '22

Dear all, probably a silly question: I want to generate a mask o ChimeraX to use later on a local refinement job elsewhere. I managed to segment the cryoEM map and group the regions of interest. However, the "Extract densities" option is unavailable on the "Regions" menu. Likewise, these are unavailable on "Other tools" shortcuts options: Extract, iSeg, ProMod, and ModelZ. Please, what am I missing? I appreciate any help you can provide. -- Andre LB Ambrosio Associate Professor, IFSC/USP - Brazil www.ifsc.usp.br/alba

4 4

extraction of certain cryo-em density
by Dmitry A. Semchonok 08 Feb '22

08 Feb '22

2 1

Next/previous buttons?
by Oliver Clarke 07 Feb '22

07 Feb '22

Hi, The Next/Previous buttons in original Chimera, combined with the capacity to lock the display status of one model (using the "Skip") checkboxes, are really useful when comparing multiple maps (particularly multiple aligned maps with a single atomic model), and I really miss this functionality in ChimeraX... would it be possible to add it to the (diminishing!) list of features to port over? Cheers Oli PS My mind was blown yesterday when I found out that ChimeraX has (universal?) undo/redo bound to hotkeys! Would it be possible to add the option of user defined hotkeys...? E.g. for invoking a custom function, style, lighting etc?

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keeping multi-chain models locked between chains
by Martti Tolvanen 07 Feb '22

07 Feb '22

Dear ChimeraX gurus and demi-gods, I have created a hypothetical multimer model for a protein which has a dimeric structure in PDB (with a large protein-protein interface, considered real), but misses the C-terminal part of the full protein sequence. AlphaFold predicts there to be an amphipathic helix in the missing part, as we also did in our theoretical work. The hypothesis is that the protein could form larger multimers by binding either via the face-face interactions, as in the PDB dimer of catalytic domains, or via helix-helix interactions (tail-tail) as in coiled coils, to create multimers of type AB-BA-AB-BA-AB-BA etc., A being the helical domain and B the catalytic domain. I have created antiparallel coiled-coil-like helix dimers from the helix predicted by AlphaFold with the help of zdock (big thanks for adding the zdock file open functionality in the daily build!) and built a hexamer model using 3fe4 and my best-looking zdock helix pair as templates for orienting the six copies of the monomeric alphafold model. The helix is randomly placed outside of the confident catalytic domain structure in the AlphaFold model, and there is a linker of poor confidence between the domains. With the original orientation of the helix my first-effort hexamer has the catalytic domains partly overlapping, and I'd need to rotate some bonds manually to orient the subunits into realistic positions. I wouldn't care even if I create some serious Ramachandran plot outliers there, when the goal is just to get a visualization for the multimer hypothesis. The problem is that when I rotate any bond in the linker, I either swing one helix out of a coiled-coil pair or one catalytic domain out of the face-to-face dimer interface (depending if I use move small of move large, respectively, in the torsion command). How could I get all six chains into a single chain? I assume that then I would be moving the whole rest of the multimer as a rigid body if I rotate any main-chain bond in the linker regions. ChimeraX session file attached. Cheers, -Martti Tolvanen U of Turku, Finland

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Re: [chimerax-users] chimeraX on wynton ( UCSF-specific)
by Rangarajan, Amith 04 Feb '22

04 Feb '22

Hi, This question is relevant for UCSF only. I have a set of docked poses that i want to analyze using chimera x script ( check ligand RMSDs, distances etc...) . My laptop is not that great, so i can use Wynton, if possible, to do this . is chimerax available on Wynton nodes? if so, please give me a short intro to get started on using chimerax on Wynton. thanks, amith I

2 1

Automate calculation and saving of residues' structural attributes
by André 04 Feb '22

04 Feb '22

Hello! I'm working on an automated pipeline (in Python) for the structural analysis of proteins. In particular, I'm using Chimera to calculate and save to .txt files some structural properties of residues (namely: areaSAS, areaSES, relSESA, bfactor, kdhydro, phi, psi). These files are the inputs of the pipeline. However, currently the files are exported manually, and, for the purpose of building a fully automated pipeline, it would be great to also automate this step of calculating the attributes and exporting their respective files. I searched a lot, and tried some ways to achieve such an automation (using Chimera), but nothing worked. And I also considered using ChimeraX. In particular, I went through ChimeraX Programming Manual ( https://www.cgl.ucsf.edu/chimerax/docs/devel/index.html#) but, if I understood correctly, I'd only be able to import chimerax and use its functions in the Python interpreter within ChimeraX (Tools >> General >> Shell). At first, I'd like to import chimerax as a module in a Python interpreter outside of ChimeraX, so that manually opening ChimeraX wouldn't be necessary in order to save the files with the residues' attributes. But, from some other threads in the mailing list, I found that it wouldn't be possible (right?) But I also found out that I could write a .py script which calculates and exports the files with the residues' properties, and then run it with ChimeraX application from the command-line, something like: *chimerax --nogui myscript.py* If that works, I think that my automation problem would be solved! The only problem is that I really couldn't figure out the Python code to calculate and export the aforementioned residues' properties (I took a look in ChimeraX Recipes (https://rbvi.github.io/chimerax-recipes/) but I couldn't find what I need, nor more detailed documentation). Given that, I'd like to know if anyone has done something like this, and/or have any guidance on how I could proceed. I really appreciate any help you can provide! (And thanks to Tom Goddard for suggesting moving the discussion here to the ChimeraX mailing list). Thank you so much, André.

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Is there an output directory command for spin movies or morphs?
by Ralph Loring 03 Feb '22

03 Feb '22

Hi, I've given my students an assignment due on Monday which includes making a spin movie. About a third of the class tells me that they can see the molecule spinning while the movie is compiling, but that they can't find where the mp4 file goes. I have no trouble using my laptop, but if I use my office desktop computer, I have the same problem (see picture). The first two error messages were endogenously generated by ChimeraX, the last 3 were me trying to force the output directory. When I spoke to our IT people, they informed me that university computers are not allowed to save files to the public desktop, but prefer that it go to the user desktop in Onedrive. My question is whether there's a command that I can give before running a spin movie that specifies in what directory the output file should be put? Thanks, Ralph Ralph H. Loring Associate Professor of Pharmacology Department of Pharmaceutical Sciences 166 TF Northeastern University 360 Huntington Avenue Boston, MA 02115 USA 617-373-3216 office 617-373-8886 fax r.loring(a)northeastern.edu

3 3

Change default palette for sequential coloring?
by Oliver Clarke 03 Feb '22

03 Feb '22

Hi, I really like the option to use custom palettes from colorbrewer etc in ChimeraX for sequential coloring. Would it be possible to allow users to change the palette used as the default for sequential coloring? E.g. I really like "RdYlBu-5 (3-11)", but I can never remember the name or syntax, and for quick jobs I would love to be able to to set the default coloring scheme so it is just set up the way I like it. Cheers Oli

3 2

Coloring Chains Sensitive to Case After Combine
by Anderson, Jacob 03 Feb '22

03 Feb '22

Dear ChimeraX, Really loving the implementation of the combine command in 1.3! After using the combine command to create a model with >30 chains, the resultant model has some chains with the same chain ID but with a lowercase (i.e. #6/D and #6/d are in the model). When I color #6/D (i.e. color #6/D green), this also is coloring chain #6/d. Is this the expected behavior? When I read help:user/commands/atomspec.html it seems that the chain identifier should be case sensitive if both upper and lowercase chain IDs are present. Curious if there is a way to force the case sensitivity.

2 1

"Backbone N-H atoms” as Ball & Stick representation
by Gupta, Arun 02 Feb '22

02 Feb '22

Hello Elaine and team, I am working with Chemical shifts based CS-Rosetta generated NMR structural model of the protein (amino acid sequence 1-84). And, I would like to show the “backbone N-H atoms” in the NMR structural model in a ball & stick representation. The series of command which I have used are as follows Open pdb cartoon suppress false sel #1:1-84 @n,h And finally from ChimeraX GUI interface, I am choosing following set of options Action/Atom style/ Ball & Stick. But nothing happens. It seems I am missing something. Please suggest the way around with this problem. Thanks! Arun Arun Gupta PhD, MRSC Research Fellow Challis & Lewandowski Group Chemistry Department University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

2 1

Default Save Location
by William Wang 02 Feb '22

02 Feb '22

Hi ChimeraX Team. Is there anyway to set the default location for the save command as somewhere other than desktop? Thank you William Wang Undergraduate Student Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

2 1

Building ChimeraX Bundle
by Zeng, Katie 01 Feb '22

01 Feb '22

Dear ChimeraX Users, I'm currently working on a bundle for building lipid membranes and I have a few questions: 1. A part of my bundle is a lipid selector that works with AMBER-compatible pdb files. I followed the tutorial and have successfully built a selector that selects all lipids of the type I specify (say, I put in the command line 'sel POPC' then all the POPCs in the membrane get highlighted). Because of the way AMBER lipid forcefields work, individual lipids are separated into three residues, one head and two tails. I'm trying to add a function to my bundle such that individual lipids can be selected - e.g. when I select a headgroup and go [up]+[up], then the entire lipid can be selected. How can I group three residues together in a bundle? 2. Is it possible to register multiple selectors through a single function? There are many lipids that I want to include in the selector, but for now I have to copy the same function over and over if I want to do that. It will be great if I could have a list containing all the names of the lipids and have a function that registers all of them. 3. Are there any built bundles that are open source? I tried to access the source code of bundles after installing them but I couldn't find the directory of which they are stored. It will be really helpful if I could refer to them. Thank you so much for your help! Best Regards, Katie

3 2

hbonds and the number of detected interactions
by Enrico Martinez 31 Jan '22

31 Jan '22

Dear ChimeraX users! I have a question regarding calculations of the hydrogen bonds and its visualisation using hbonds. Here is my command: hbonds #1 & ligand reveal true log true radius 0.06 dashes 6 color turquoise distSlop 0.4 angleSlop 20 intraRes false So I ignore intraRes (since the ligand is also present in the #1) and calculate hydrogen bonds using default parameters. 1) How can I modify geometric criteria for the calculations (is this distSlop / angleSlop) to increase the distance for the consideration of potential h-bonds ? In particular as you may see on the attached image the bond between the side-chain of the Glu166 and NH of the ligand is absent (I've just checked the same structure using py*ol and it could detect this contact). 2) In the case of another ligand, I could visualize two h-bonds provided by two hydrogens of the side chain of the Gln189 (same residue) with two different oxygens of the ligand. Is this correct? Many thanks for the tips! Yours sincerely Enrico

3 15

ChimeraX 1.4 Download?
by Nayla Abney 27 Jan '22

27 Jan '22

Good evening, Hope you are doing well! I am trying to use your ChimeraX 1.4 download after watching this AlphaFold Protein Complex via ChimeraX Youtube video (https://www.youtube.com/watch?v=6lXeCPuTePs) However, I am having issues finding the download for the 1.4 version because your website only shows the 1.3 download (https://www.rbvi.ucsf.edu/chimerax/download.html) When I try using this version, I am having issues with inputting the sequence in the correct format because I keep getting a sequence argument error. I have tried looking up documentation for this version and this error, however, I am only seeing 1.4 documentation. Could you guide me in the right direction of where I should go ideally for the 1.4 download? I guess my Googling skills could use some help :) Thank you! ------------------------------------------------------ Nayla

3 3

Help viewer is blank after upgrading to Fedora 35
by Nicholas R Silvaggi 26 Jan '22

26 Jan '22

Hello, I am just getting started with ChimeraX. I installed the latest production release (Centos 8 version, ucsf-chimerax-1.3-1.el8.x86_64) on my Fedora 33 workstation. It worked great. I installed Isolde and Clipper through the help viewer winder and everything was great. Yesterday I upgraded the operating system to Fedora 35, and now the help viewer no longer works. It is just blank. I can't get it to show other web sites, files from my hard drive - nothing. I installed ChimeraX on 3 other workstations, and all have the same problem. This is very curious and there is no error output that I can find to help point me to the problem. Has anyone else experienced this? Thanks for your help, Nick Silvaggi P.S. I also tried uninstalling the production release and installing the Centos 8 version of the latest nightly build - same problem persists. Nicholas R Silvaggi, Ph.D. University of Wisconsin, Milwaukee Department of Chemistry and Biochemistry 3210 North Cramer St Milwaukee, WI 53211 Office: Chemistry 372D Phone: 414-229-2647 silvaggi(a)uwm.edu

3 3

Modeller python script
by Mary Liu 26 Jan '22

26 Jan '22

Dear Chimera X team, I'm using Modeller in ChimeraX to build a homology model. Is there a way to look at the python script to know how it works? Thanks Mary

2 2

3Dconnexion
by Wang, Difei (NIH/NCI) [C] 26 Jan '22

26 Jan '22

Hello ChimeraX team, Thanks for developing the ChimeraX! It is easier to use than Chimera. However, I noticed that my 3Dconnexion could not work anymore when I use ChimeraX. Will it be possible to include such a function in the future version of ChimeraX? Thanks, Difei ======================== Difei Wang, Ph.D. Bioinformatician (Contractor) BB/DCEG/NCI/NIH 9609 Shady Grove Rd. Rockville MD 20850 USA Tel: 1-240-276-5092 ========================

2 1

Surface coloring
by Enrico Martinez 26 Jan '22

26 Jan '22

Dear ChimeraX users! I am working on the protein-ligand binding visualizations using surface representation for the protein. In this case (please see enclosed example) I used mlp palette moccasin:sienna:sandybrown range -55,55 to make this expression of the protein in the Mountain style :-) Two questions: 1) how can I introduce more "dark" gradients into the cavities (similar to the vulcan) ? 2) is it possible to switch the coloring pattern from such a "realistic" view to the animated "cartoon" style ? 3) Any additional advice for the surface visualisations ? Many thanks in advance! Enrico

2 2

artistic cartoon visualisations
by Enrico Martinez 26 Jan '22

26 Jan '22

Dear ChimeraX users! I am working on the improvement of the cartoon visualizations. Here are some options that I have found very cool: preset 'overall look' publication cartoon style coil thickness 0.22 set silhouettes t; set silhouetteColor firebrick; set silhouetteDepthJump 0.02 could you please suggest me something, which may further develop these ideas? In particularly I would like to improve representations of the beta-sheets making the arrow-ends more elongated and cylindrical Many thanks in advance Enrico

2 2

Debian 10 Installation
by Martin Urban 25 Jan '22

25 Jan '22

Dear ChimeraX users, I have a problem with the installation of ChimeraX under Debian 10 buster. I downloaded the ucsf-chimerax_1.3ubuntu18.04_amd64.deb from the official website. I installed it one time with: /sudo dpkg -i //ucsf-chimerax_1.3ubuntu18.04_amd64.deb /and also with /sudo apt-get install .///ucsf-chimerax_1.3ubuntu18.04_amd64.deb./ Both times I get the same error message: qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in " " even though it was found. This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem. The full error message is as attachment in this mail. I searched the web for an answer and came up with three entries of this mailing list. I followed the described way in these mails, but nothing worked for me (1st mail: https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2021-October/002797.html; 2nd mail: https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2021-October/002770.html; 3rd mail: https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2021-June/002339.html) Do you have an answer or a solution to my problem? Greetings from Germany -- Martin

2 2

Ribbon Thicken
by Cameron Larson 25 Jan '22

25 Jan '22

Hello, Is there a way to thicken ribbons so I can 3d print a structure? What do you recommend for 3d printing a structure? -Cameron Larson

2 3

Re: [chimerax-users] rename a ligand from UNK 999
by Rangarajan, Amith 25 Jan '22

25 Jan '22

Dear ChimeraX users, When i add a pdb file to chimera , the resulting model displays the ligand as UNK 999 and when i am having multiple models , it will help to be able to edit the UNK to name the ligand. is there a way to do it ? thanks , amith

2 2

Displaying secondary structure elements
by Enrico Martinez 25 Jan '22

25 Jan '22

Dear ChimeraX users! Could you suggest to me the command which will 1) hide all loops from the selected object? 2) hide all loop regions which contain more than 10 residues (=hide long loops)? Thank you in advance! Enrico

2 2

Surface representation of protein-ligand interactions
by Enrico Martinez 25 Jan '22

25 Jan '22

Dear ChimeraX users! I am working on the surface representation of the protein-ligand contacts. Here is my script: # load pdb of the complex and keep inly the 1st model open pdb.pdb close #1.2-end #calculate electrostatic surface coulombic protein key true #change view of the ligand size ligand atomRadius +.8 color #1.1 & ligand & C gold style ligand sphere #protein-ligand contacts hbonds #1.1 & ligand reveal true log true contacts #1.1 & ligand makePseudobonds false reveal true log true label @@display height 0.8 color orange ~label ligand hide #1 & protein bonds hide #1 & protein pseudobonds Here are my questions: 1) is it possible to set transparency on the part of the displayed surface that overlaps (hide) with the part of the displayed ligand? i've tried: transparency 20 surface, but it change the transparency for whole surface 2) how I may improve further sphere representation of the ligand? it looks very nice but probably there are further modifications ? 3) is it possible to customize the following commands to display amino-acids that within specified distance within the ligand (I would like to display only very closer amino-acids): contacts #1.1 & ligand makePseudobonds false reveal true log true label @@display height 0.8 color orange Many thanks in advance! Cheers Enrico

2 14

Color atoms by RMSD
by Nebojsa Bogdanovic 21 Jan '22

21 Jan '22

Hello, I am looking to color the atoms (cartoon representation) by RMSD values obtained from the matching of the two structures. Is there such a function? I would like to show which part of the target domain is moving the most in comparison to the previously x-ray solved structure of a know ligand state without showing the actual structures overlaid. Thank You very much. Nebojša Bogdanović, Ph.D Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University

2 2

Assessment of labeling data using ChimeraX
by Alessio Di Ianni 20 Jan '22

20 Jan '22

Respectable ChimeraX developers, how can I visualize labeling data obtained by Mass Spec Studio into a pdb structure using ChimeraX? A help will be definitely appreciated. Best regards Alessio Di Ianni PhD Student Department of Pharmaceutical Chemistry and Bioanalytics Center for Structural Mass Spectrometry Institute of Pharmacy Martin Luther University Halle-Wittenberg Kurt-Mothes-Str. 3, Entance C D-06120 Halle/Saale Tel: +49 (0)345 55 25224

2 5

selecting and translating / rotating 1 of the models/maps
by Dmitry Semchonok 20 Jan '22

20 Jan '22

Dear colleagues, Quick question. In chimeraX, with multiple models, how can I select and rotate/translate only one/ or two of them? In chimera it was possible to make the selection in the model panel. Kind regards, Dmitry

2 1

view and the center of mass of the selection
by Enrico Martinez 20 Jan '22

20 Jan '22

Dear ChimeraX users! I am using view command to center the camera on the ligand an then, to rotate th whole system to the desired position: view #1.1 & ligand orient clip false; turn z 90; turn y 45; turn x -90; turn x 77 may I rather center the camera on the center of mass of the ligand calculated using measure center ligand If so, how may I combine the both commands together? Thank you in advance! Enrico

3 5

Feature requests
by Ishwar Radhakrishnan 19 Jan '22

19 Jan '22

Hello - I would like to request two features in ChimeraX that we use a lot in Chimera: 1. Render by Attribute 2. Ability to read .poc files created by CASTp Thanks, Ishwar

4 9

service unavailable for toolshed
by Bharti Singal 18 Jan '22

18 Jan '22

Hi , I am trying to install isolde and clipper tools on chimerax 1.3 but the toolshed is giving error for last 24 hours "service unavailable". Is it possible to get the download link of these two tools as I need them for some urgent work? Best regards, Bharti Singal Bharti Singal, Ph.D. Postdoctoral Scholar (Al-Bassam's Lab) Department of Molecular and Cellular Biology| College of Biological Sciences| University of California, Davis| 605 Hutchison Dr, Davis, CA 95616, USA

2 2

labeling of protein-ligand interactions
by Enrico Martinez 18 Jan '22

18 Jan '22

Dear ChimeraX users! I am working on the visualization of the protein-ligand interactions. The two below commands are used to visualize and label amino acids involved in the interactions with the ligand contacts #1.1 & ligand makePseudobonds false reveal true log true label @@display How could I increase the font size and change the colour of the displayed amino acid labels (like Tyr-188)? Is it possible to hide the name of the ligand which always appears after the label command? Many thanks in advance! Enrico

2 3

Alphafold multimer
by Rafael Ponce 17 Jan '22

17 Jan '22

Dear Sir or Madam, I want to predict the structure of a complex in ChimeraX using alphafold, but it seems that this feature is going to be in version 1.4 but version 1.3 is the one that is currently available, so I would like to know if you have an estimation of when the version 1.4 will be available to download. Thank you in advance for the information. Best regards, Rafael Ponce

2 1

zoom on the selection after orientation of the selected object
by Enrico Martinez 17 Jan '22

17 Jan '22

Dear Chimera users! I am using ChimeraX for the visualization of protein-ligand interactions comparing two different pdb structures A - ensemble for doclong; B- X-ray pose: open A.pdb open B.pdb' match #2 to #1.1 # close all docking poses with the exemption of the first pose: close #1.2-end view wait # hide the protein from X-ray pose keeping only ligand for visualisation: hide #2 & protein cartoon hide #2 & protein surface hide #2 & protein #orient view on the model 1.1 and zoom closer view #1.1 orient; turn z 90 zoom 1.5 wait The problem is that when I use zoom 1.5 after view #1.1 it hides completely the representation for the molecule on the current GUI. Otherwise, it works fine if I center view on the both A and B: view orient; turn z 90 zoom 1.5 How could I zoom the screen properly after orientation of the view on the first molecule? Many thanks in advance! Enrico

2 3

Cleaning a pdb file
by Martin Urban 16 Jan '22

16 Jan '22

Hey there, I have a specific pdf file (3BMP.pdb) and I would like to "clean" it from the chemical compounds which are in the file. I would like to know if there is anyway in ChimeraX to "clean" the file programmatically? Greetings from Germany - Martin

2 2

Re: [chimerax-users] [Chimera-users] ChimeraX in no-gui mode: visualisation of protein-ligand interactions
by Elaine Meng 16 Jan '22

16 Jan '22

See the "color" command for coloring the ligand, and "set" or "graphics" for coloring the background, and "label" (or "2dlabels" but that usually requires you to position them interactively) for labeling. All of these are included in the "making images" page I mentioned near the end of my previous message. Best, Elaine > On Jan 14, 2022, at 3:03 PM, Enrico Martinez <jmsstarlight(a)gmail.com> wrote: > > Thank you very much, Elaine! > I really like ChimeraX and it looks so great for me with all of those > presents :-) I will look for the details regarding the options. Just a > few addtional questions regarding customizing representation of > protein-ligand interactions using ghost preset: > In particular: I would like to color ligand (in orange??) > To add labels (like Try-193) on the displayed side-chains around the ligands > To change background from black to indigo! > :-) > Many thanks in advance! > Cheers > Enrico > > пт, 14 янв. 2022 г. в 23:48, Elaine Meng <meng(a)cgl.ucsf.edu>: >> >> Hello, >> It isn't my area of expertise, but I don't think you can save images in nogui mode except with Linux OSMesa. >> >> As for your other questions, which commands do certain things... >>> may you suggest some commands that I may introduce into my batch file to >>> 1) delete all models from the multi-model pdb file with the exemption >>> of the first model. >>> 2) switch from cartoon to surface representation of the protein >>> 3) visualize protein-ligand non-covalent interactions in the current model >> >> >> (1) close submodels except for first one. Maybe something like command: >> >> close #1.2-end >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/close.html> >> >> (2) switch from ribbon to molecular surface of protein. Well, you probably want to do some coloring and other stuff besides just hiding ribbon and showing surface, which could be something like commands: >> >> ~ribbon >> surface protein >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/cartoon.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html> >> >> Or you could try a surface-showing preset, e.g. >> >> preset ghost >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/preset.html> >> >> (3) depends what you mean by showing interactions (lines? selection? coloring?). You should take a look at commands "contacts" and/or "hbonds" and choose the options that give what you want. >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/clashes.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/hbonds.html> >> >> You will need to spend some time trying the commands since there are an infinite number of possibilities for combinations of coloring and display styles and lighting and graphics effects. See also commands "lighting" and "graphics" and "set" >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/lighting.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/graphics.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/set.html> >> >> ... and the "making images" page with several relevant commands >> <https://rbvi.ucsf.edu/chimerax/docs/user/images.html> >> >> I hope this helps, >> Elaine >> ----- >> Elaine C. Meng, Ph.D. >> UCSF Chimera(X) team >> Department of Pharmaceutical Chemistry >> University of California, San Francisco >> >> >>> On Jan 14, 2022, at 2:17 PM, Enrico Martinez via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: >>> >>> Dear Chimera's users! >>> First I wish Happy New Year to everyone! >>> I am just switching from Chimera to ChimeraX that I am going to use in >>> no-gui (batch) mode to prepare screen shots of protein-ligand >>> interactions based on the protein-ligand docking poses. Basically I am >>> loading a pdb file of the complex (consisted of protein and ligand in >>> multi-model format) from the terminal of my macOSX. I have a template >>> for a batch file created in the bash script on the fly, that I used 2 >>> years ago with an early version of ChimeraX. >>> >>> # a batch file for chimeraX >>> printf "open ${pdb} >>> view; zoom 1.0; turn x 90; turn z -80; >>> wait >>> # options for appearance >>> preset 'overall look' publication >>> # set bg powder blue >>> set silhouettes t; set silhouetteColor indigo; set silhouetteDepthJump 0.02 >>> >>> # make info of the screen >>> 2dlab create title text \"${pdb_name}\" color red font gothic xpos .04 >>> ypos .92 size 35 >>> >>> # options for light >>> light depthcuestart .4 depthcueend .8; lighting full intensity 1.4 >>> shadows true qualityOfShadows finer >>> >>> save image ${structure}/${pdb_name}.png format png width 800 height >>> 600 supersample 4 transparentBackground false >>> wait >>> exit" > chimeraX.${pdb_name}.cxc" >>> >>> then I use it directly in terminal as >>> chimerax-daily chimeraX.${pdb_name}.cxc" >>> >>> may you suggest some commands that I may introduce into my batch file to >>> 1) delete all models from the multi-model pdb file with the exemption >>> of the first model. >>> 2) switch from cartoon to surface representation of the protein >>> 3) visualize protein-ligand non-covalent interactions in the current model >>> >>> Yours with thanks >>> Enrico >> >

2 3

Color Model by Another Model
by Anderson, Jacob 15 Jan '22

15 Jan '22

I have a use case where I would like to color chains of model X by the chains of model Y (they are duplicates). What might be the best way to do this? For example, I thought there may be a way to run something like: "info colors #1 byChain" to get the colors of all chains printed to the log like "#1/A blue, #1/B red . . .". Then one could easily change #1 to #2 with sed in a text editor. Does a tool like that exist in ChimeraX? Or has might anyone have tips for coloring a model's chain by another models chains? jacob

3 3

Saving images in nogui mode
by Tom Goddard 14 Jan '22

14 Jan '22

Hi Erico, Greg is right that only Ubuntu and CentOS Linux ChimeraX versions include rendering images in no gui mode. But I made rendering in no gui mode work on macOS about a year ago, but it is not in the distribution because it is such a rarely used feature it did not seem worth increasing the distribution by 16 Mbytes. But I could provide this to individuals who need it. Tom > On Jan 14, 2022, at 3:05 PM, Greg Couch via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > That is correct. You would need to start ChimeraX with the --offscreen flag to be able to save images in nogui mode (offscreen implies nogui). And that only works with the Ubuntu and CentOS versions of ChimeraX. > > -- Greg > > On 1/14/2022 2:48 PM, Elaine Meng via Chimera-users wrote: >> Hello, >> It isn't my area of expertise, but I don't think you can save images in nogui mode except with Linux OSMesa. >> >> As for your other questions, which commands do certain things... >>> may you suggest some commands that I may introduce into my batch file to >>> 1) delete all models from the multi-model pdb file with the exemption >>> of the first model. >>> 2) switch from cartoon to surface representation of the protein >>> 3) visualize protein-ligand non-covalent interactions in the current model >> >> (1) close submodels except for first one. Maybe something like command: >> >> close #1.2-end >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/close.html> >> >> (2) switch from ribbon to molecular surface of protein. Well, you probably want to do some coloring and other stuff besides just hiding ribbon and showing surface, which could be something like commands: >> >> ~ribbon >> surface protein >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/cartoon.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html> >> >> Or you could try a surface-showing preset, e.g. >> >> preset ghost >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/preset.html> >> >> (3) depends what you mean by showing interactions (lines? selection? coloring?). You should take a look at commands "contacts" and/or "hbonds" and choose the options that give what you want. >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/clashes.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/hbonds.html> >> >> You will need to spend some time trying the commands since there are an infinite number of possibilities for combinations of coloring and display styles and lighting and graphics effects. See also commands "lighting" and "graphics" and "set" >> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/lighting.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/graphics.html> >> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/set.html> >> >> ... and the "making images" page with several relevant commands >> <https://rbvi.ucsf.edu/chimerax/docs/user/images.html> >> >> I hope this helps, >> Elaine >> ----- >> Elaine C. Meng, Ph.D. >> UCSF Chimera(X) team >> Department of Pharmaceutical Chemistry >> University of California, San Francisco >> >> >>> On Jan 14, 2022, at 2:17 PM, Enrico Martinez via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: >>> >>> Dear Chimera's users! >>> First I wish Happy New Year to everyone! >>> I am just switching from Chimera to ChimeraX that I am going to use in >>> no-gui (batch) mode to prepare screen shots of protein-ligand >>> interactions based on the protein-ligand docking poses. Basically I am >>> loading a pdb file of the complex (consisted of protein and ligand in >>> multi-model format) from the terminal of my macOSX. I have a template >>> for a batch file created in the bash script on the fly, that I used 2 >>> years ago with an early version of ChimeraX. >>> >>> # a batch file for chimeraX >>> printf "open ${pdb} >>> view; zoom 1.0; turn x 90; turn z -80; >>> wait >>> # options for appearance >>> preset 'overall look' publication >>> # set bg powder blue >>> set silhouettes t; set silhouetteColor indigo; set silhouetteDepthJump 0.02 >>> >>> # make info of the screen >>> 2dlab create title text \"${pdb_name}\" color red font gothic xpos .04 >>> ypos .92 size 35 >>> >>> # options for light >>> light depthcuestart .4 depthcueend .8; lighting full intensity 1.4 >>> shadows true qualityOfShadows finer >>> >>> save image ${structure}/${pdb_name}.png format png width 800 height >>> 600 supersample 4 transparentBackground false >>> wait >>> exit" > chimeraX.${pdb_name}.cxc" >>> >>> then I use it directly in terminal as >>> chimerax-daily chimeraX.${pdb_name}.cxc" >>> >>> may you suggest some commands that I may introduce into my batch file to >>> 1) delete all models from the multi-model pdb file with the exemption >>> of the first model. >>> 2) switch from cartoon to surface representation of the protein >>> 3) visualize protein-ligand non-covalent interactions in the current model >>> >>> Yours with thanks >>> Enrico >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >

1 0

Re: [chimerax-users] [Chimera-users] Autodock Vina plugin
by Ralph Loring 12 Jan '22

12 Jan '22

Hi, I've been trying out ChimeraX v. 1.3 vs. Chimera v. 1.15 on the same computer and notice that the publication presets for Chimera (Preset publication 1) look to my eye far superior to the preset publication setting for ChimeraX. This is really noticeable when comparing side by side at 400% enlargement. The attached tif file was created from powerpoint at 300 dpi comparing the same set of pdbs superimposed using Matchmaker from similar vantage points (but colored differently) and saved as tiff files or copied using screenshots. To my eye, the screenshot of the Chimera image is better than the ChimeraX tiff and the Chimera tiff is the best of all. The alpha helices in ChimeraX look washed out and the shading is less defined. Is there any way to get comparable images to the Chimera preset publication 1 in ChimeraX? Also, although these images are from the same pdb sources, it seems that the backbone ribbon is much more jagged in ChimeraX. Is there more smoothing in the algorithm for Chimera? Not that it matters that much, but I'd just like to know. Thanks, Ralph Loring Associate Professor of Pharmacology Department of Pharmaceutical Sciences 166 TF Northeastern University 360 Huntington Avenue Boston, MA 02115 USA 617-373-3216 office 617-373-8886 fax r.loring(a)northeastern.edu On Wed, Jan 5, 2022 at 12:13 PM Elaine Meng via Chimera-users < chimera-users(a)cgl.ucsf.edu> wrote: > You can remove hydrogens from the protein part only using Chimera (or > ChimeraX) command: > > delete H & protein > > That would not include the water, however. You could also do this to > remove water hydrogens: > > delete H & solvent > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > On Jan 5, 2022, at 12:50 AM, Enrico Martinez via Chimera-users < > chimera-users(a)cgl.ucsf.edu> wrote: > > [...] > > one question: > > how I could remove only protein's Hydrogen atoms using Chimera's > > command line (keeping them on the ligand)??? > > > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: > https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >

5 11

Per-residue correlation coefficient
by Tom Goddard 10 Jan '22

10 Jan '22

Hi Yumeng, It would be useful if ChimeraX could report the per-residue correlation of an atomic model with a map as Phenix can do. I'll made a feature request for that https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/5897 You can make feature requests yourself using ChimeraX menu entry Help / Report a Bug.... Bugs and feature requests go into our ChimeraX issue tracking database. There is a ChimeraX plugin called StrudelScore from the EMDB that gives per-residue fit statistics. You can get the plugin using ChimeraX menu Tools / More Tools.... There is online documentation here https://cxtoolshed.rbvi.ucsf.edu/apps/chimeraxstrudelscore <https://cxtoolshed.rbvi.ucsf.edu/apps/chimeraxstrudelscore> and a tutorial https://ftp.ebi.ac.uk/pub/databases/emdb_vault/strudel_tutorials/introducti… <https://ftp.ebi.ac.uk/pub/databases/emdb_vault/strudel_tutorials/introducti…> Also there is a ChimeraX command resfit that lets you look at the fit of each residue in the density, moving a slider to go to the next residue. It can also make a video, here is an example, https://www.rbvi.ucsf.edu/chimera/data/sbgrid-apr2017/images/resfit.mp4 <https://www.rbvi.ucsf.edu/chimera/data/sbgrid-apr2017/images/resfit.mp4> https://www.rbvi.ucsf.edu/chimera/data/sbgrid-apr2017/cryomovie.html <https://www.rbvi.ucsf.edu/chimera/data/sbgrid-apr2017/cryomovie.html> and here is resfit command documentation https://www.cgl.ucsf.edu/chimerax/docs/user/commands/resfit.html Tom Example of resfit command display of residue fit to map. > On Jan 10, 2022, at 3:48 PM, Yumeng Yan <yumeng.yan(a)cpr.ku.dk> wrote: > > Hi Tom, > > Many thanks for your reply. It works follow your suggestion. I can not open ChimeraX in the gui mode while the ChimeraX is installed on a remote cluster and I did not configure it correctly, so bad. Another question, could you add the measure correlation with cc output for each residue in the structure like in Phenix? > > Best, > Yumeng > > From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Tuesday, January 11, 2022 12:38:42 AM > To: Yumeng Yan > Cc: chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> > Subject: Re: [chimerax-users] No cc when using fitmap > > You don't often get email from goddard(a)sonic.net <mailto:goddard@sonic.net>. Learn why this is important <http://aka.ms/LearnAboutSenderIdentification> > Hi Yumeng, > > I would not expect any difference in the correlation coefficient between Windows and Linux or with a large map versus a small map. > > First the command you listed does not do any fitting since you use "shift false rotate false" which does not allow the model to move. > > fitmap #2 inMap #1 resolution 4.0 metric correlation shift false rotate false > > So I assume you are doing this just to measure the correlation coefficient. And your output says the correlation coefficient is 0. That most likely means the atomic model is not located in the map. Why don't you just do the same steps in gui mode and see what happens -- it should produce exactly the same result as nogui mode. Also note that the displayed surface level matters because by default fitmap only uses data above the contour level of the displayed surface of the map you are fitting into. That actually may explain why your large map case did not work, because if you open a large map ChimeraX may initially just show a single plane in gray scale instead of a surface, and with no surface it won't have a surface level. So to get a predictable result you should use the volume command to show a surface of the full map and set the threshold level you want to use, for example, > > volume #1 style surface region all level 0.2 > > I see that ChimeraX does not have the "measure correlation" command that is in the older Chimera program. I will try to add that. > > Tom > > > > >> On Jan 10, 2022, at 2:14 PM, Yumeng Yan via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> Hi, >> >> When I tried to use fitmap function ChimeraX in Linux with --nogui option, I got no CC output when the Cryo-EM map is large(1.6GB) and I think in this situation, the local fit did not work. When the map was cut of a half size, it works. But it works well on Windows. Could you help me? >> >> Here are the commands: >> open ../Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc fit_11.pdb >> fitmap #2 inMap #1 resolution 4.0 metric correlation shift false rotate false >> >> Here is the log information: >> INFO: >> UCSF ChimeraX version: 1.4.dev202201082018 (2022-01-08) >> INFO: >> © 2016-2021 Regents of the University of California. All rights reserved. >> INFO: >> Executing: open .33092SymAndFit.cxc >> INFO: >> Executing: open ../Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc fit_11.pdb >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 0% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 8% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 16% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 24% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 32% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 40% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 48% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 56% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 64% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 72% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 80% >> STATUS: >> reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 87% >> STATUS: >> Done reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc >> STATUS: >> Computing histogram for Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc >> STATUS: >> Computing Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc surface, level 0.292 >> STATUS: >> Calculated Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc surface, level 0.292, with 10911480 triangles >> INFO: >> Opened Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc as #1, grid size 750,750,750, pixel 1.1, shown at level 0.292, step 1, values float32 >> INFO: >> Chain information for fit_11.pdb #2 >> --- >> Chain | Description >> [F](cxcmd:select /F:2-219 "Select chain") | [No description >> available](cxcmd:sequence chain #2/F "Show sequence") >> >> >> INFO: >> Executing: fitmap #2 inMap #1 resolution 8.0 metric correlation shift false rotate false >> INFO: >> Opened fit_11.pdb map 8 as #3, grid size 40,42,43, pixel 2.67, shown at level 0.0533, step 1, values float32 >> INFO: >> Fit map fit_11.pdb map 8 in map Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc using 2211 points >> correlation = 0, correlation about mean = 0, overlap = 0 >> steps = 24, shift = 0, angle = 0 degrees >> >> INFO: >> Position of fit_11.pdb map 8 (#3) relative to Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc (#1) coordinates: >> Matrix rotation and translation >> 1.00000000 0.00000000 0.00000000 0.00000000 >> 0.00000000 1.00000000 0.00000000 0.00000000 >> 0.00000000 0.00000000 1.00000000 0.00000000 >> Axis 0.00000000 0.00000000 1.00000000 >> Axis point 0.00000000 0.00000000 0.00000000 >> Rotation angle (degrees) 0.00000000 >> Shift along axis 0.00000000 >> >> STATUS: >> 24 steps, shift 0, rotation 0 degrees, correlation 0.0000 >> >> >> Best wishes, >> Yumeng >> >> Yumeng Yan >> Postdoctoral Fellow >> >> Taylor and Rasmussen Group >> University of Copenhagen >> Faculty of Health and Medical Sciences >> Novo Nordisk Foundation Center for Protein Research >> >> Blegdamsvej 3B, building 6 >> 2200 Copenhagen N >> DENMARK >> >> yumeng.yan(a)cpr.ku.dk <mailto:yumeng.yan@cpr.ku.dk> >> >> <OutlookEmoji-1638361915486c0a23484-e68c-4b46-9d5a-75949bd8128d.png> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fplato.cgl…>

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No cc when using fitmap
by Yumeng Yan 10 Jan '22

10 Jan '22

Hi, When I tried to use fitmap function ChimeraX in Linux with --nogui option, I got no CC output when the Cryo-EM map is large(1.6GB) and I think in this situation, the local fit did not work. When the map was cut of a half size, it works. But it works well on Windows. Could you help me? Here are the commands: open ../Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc fit_11.pdb fitmap #2 inMap #1 resolution 4.0 metric correlation shift false rotate false Here is the log information: INFO: UCSF ChimeraX version: 1.4.dev202201082018 (2022-01-08) INFO: © 2016-2021 Regents of the University of California. All rights reserved. INFO: Executing: open .33092SymAndFit.cxc INFO: Executing: open ../Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc fit_11.pdb STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 0% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 8% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 16% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 24% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 32% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 40% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 48% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 56% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 64% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 72% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 80% STATUS: reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc 1.6 Gb 87% STATUS: Done reading Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc STATUS: Computing histogram for Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc STATUS: Computing Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc surface, level 0.292 STATUS: Calculated Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc surface, level 0.292, with 10911480 triangles INFO: Opened Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc as #1, grid size 750,750,750, pixel 1.1, shown at level 0.292, step 1, values float32 INFO: Chain information for fit_11.pdb #2 --- Chain | Description [F](cxcmd:select /F:2-219 "Select chain") | [No description available](cxcmd:sequence chain #2/F "Show sequence") INFO: Executing: fitmap #2 inMap #1 resolution 8.0 metric correlation shift false rotate false INFO: Opened fit_11.pdb map 8 as #3, grid size 40,42,43, pixel 2.67, shown at level 0.0533, step 1, values float32 INFO: Fit map fit_11.pdb map 8 in map Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc using 2211 points correlation = 0, correlation about mean = 0, overlap = 0 steps = 24, shift = 0, angle = 0 degrees INFO: Position of fit_11.pdb map 8 (#3) relative to Basplt_ext_cryosparc_P48_J130_003_volume_map_sharp_local_center.mrc (#1) coordinates: Matrix rotation and translation 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 Axis 0.00000000 0.00000000 1.00000000 Axis point 0.00000000 0.00000000 0.00000000 Rotation angle (degrees) 0.00000000 Shift along axis 0.00000000 STATUS: 24 steps, shift 0, rotation 0 degrees, correlation 0.0000 Best wishes, Yumeng Yumeng Yan Postdoctoral Fellow Taylor and Rasmussen Group University of Copenhagen Faculty of Health and Medical Sciences Novo Nordisk Foundation Center for Protein Research Blegdamsvej 3B, building 6 2200 Copenhagen N DENMARK yumeng.yan(a)cpr.ku.dk<mailto:yumeng.yan@cpr.ku.dk> [1638361915486]

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Blob measurement question?
by Noriega, Heather 10 Jan '22

10 Jan '22

Hello, I hope you all are well and had a lovely holiday. I have a couple questions. I was able to measure the inner volumes through the directions Tom had given me a couple months ago: open 1lp3 open alphafold prediction matchmaker #2 to #1 sym #2 symmetry #1 copies true molmap #3 12 volume #4 level 0.07 choose "blob", right click to color it surface splitbycolor #4.1 view position #5 sameAs #4 hide #4,5.1 model measure volume #5.2 For some reason, on one of my AAVs it is giving me a different volume that is not accurate. The AAV3B inner volumes seems correct since the sequence for VP4 is shorter, therefore has more space in the inside: AAV3B VP3 only: 2.348 X 10^6 AAV3B VP4 only: 2.488 x 10^6 However, the AAV8 is showing the opposite with VP4 having less space compared to VP3, and the sequences are very similar between AAV3B and AAV8. I am hoping you may know why? or was curious if this may be a bug? And how can I fix it to reflect the data given to me? AAV8 VP3: 2.558 x 10^6 AAV8 VP4: 2.478 x 10^6 I also attached an MSA to help show that the sequences are very similar length wise, so they should come out to be close in inner volume measurements. Last question, I am still learning but is there a way to use the Chimera and ChimeraX through a command prompt with the computer or is the command line the only thing available? I thought maybe I could try to see where the error is coming from using a prompt, but I do not know how to access this. Thank you, and I hope to hear from you soon. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883

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Volume Render settings
by Kelvin Lau 10 Jan '22

10 Jan '22

Hello I was wondering if there is in the future a volume settings function such as that in Chimera in a tool GUI. I am referring to such things such as the Surface and Mesh options which are easily accessible via the GUI in Chimera for things like surface smoothing, subdivision, smoothing etc. I have found a workaround with commands however in this case a GUI implementation is quite useful as one can easily click and see different visualisations. Best regards Kelvin -- Kelvin Lau http://about.me/kelvin.lau kelvin.kclau(a)gmail.com

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Re: [chimerax-users] swapnaa not working in Chimerax
by Elaine Meng 07 Jan '22

07 Jan '22

On Jan 7, 2022, at 9:15 AM, Antón Vila-Sanjurjo <anton.vila(a)udc.es> wrote: > > Hi Elaine, > everytime I try the swapnaa command in ChimeraX I get an error because the command is not recognized. Has swapna being implemented in ChimeraX? > best, > Antón Hi Antón, ChimeraX does not have a "swapna" command currently, although it does have "swapaa". You can see the list of commands using menu: Help... User Guide. There is also a copy of the ChimeraX User Guide at our website, but it may be newer than the version of the program that you have downloaded: <https://rbvi.ucsf.edu/chimerax/docs/user/index.html> In the meanwhile, you can use Chimera for "swapna" and save a PDB file, then read it into ChimeraX if you want. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Nucleotide styles
by Derek Harris 05 Jan '22

05 Jan '22

Hello, I am working on a figure in ChimeraX. None of the nucleotide styles seem to be working for me, whether inputted from the button command on the menu bar or from the command line. The log indicates the command is accepted without error, but there is no visual change to the model. Derek F. Harris Senior Researcher Seefeldt Lab<http://www.seefeldtlab.org/> Department of Chemistry and Biochemistry Utah State University 435.797.7392

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Question on Interactive H-Bond Histogram
by Bing Xu 05 Jan '22

05 Jan '22

Dear ChimeraX staff, I am sorry to bother you. I used ChimeraX to analyze the two protein complexes. I followed the guide for interactive H-Bond Histogram, but I still can not get the interaction amino acid of two proteins like the examples in ChimeraX Web [cid:image001.png@01D80242.867E4970] I am wondering whether you can provide me with more detailed guide for H-Bond histogram function. I do appreciate your help. Best, Bing Xu Research associate Bing(a)mmrl.edu<mailto:Bing@mmrl.edu> Masonic Medical Research Institute Lab: 315-624-7481 / Fax: 315-735-5648 2150 Bleecker Street | Utica, NY 13501 www.mmrl.edu<http://www.mmrl.edu/> [Primary Logo]

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problem on Protein complex prediction
by Bing Xu 31 Dec '21

31 Dec '21

Dear ChimeraX Staff, I tried to used ChimeraX to predict to two proteins complex. After Alfafold Run finished, I can't find the result. Alfafold Run window showed that the prediction was completed. I attached the pictures of Alfafold Run window. Could you please help me to figure out what is wrong with ChimeraX? I do appreciate your help. Thanks and Happy New Year! Bing

2 1

focus and set pivot functions
by Antón Vila-Sanjurjo 30 Dec '21

30 Dec '21

Hello, I have used the old Chimera quite a bit and I'm trying to get used to ChimeraX. There are a couple of tools that I found very useful in the old chimera: "focus" and "set pivot". Both were under the "Actions" menu and, with large structures like the ribosome, these two tools allowed me to quickly inspect any residues that were selected with any other tools. "Focus" is not there anymore and while "set pivot" is, it doesn´t seem to work as it used to. I wonder if these tools, in their old flavors, are still available in ChimeraX. best, Antón -- Antón Vila-Sanjurjo, PhD Profesor del Area de Genética Departamento de Bioloxía Facultade de Ciencias Universidade da Coruña (UDC) Campus Zapateira, s/n 15.071 - A Coruña - España (Spain). tlf: (34) 981-167000 ext:2267 e-mail: anton.vila(a)udc.es

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ChimeraX for complex prediction
by Bing Xu 29 Dec '21

29 Dec '21

Hello Chimerax staff, I used ChimeraX to predict the complex of two proteins. After Alfafold Run finished, the Alfafold Run window is dark, I can not find any result. I tried to run the same two proteins again, it showed the following information. [Graphical user interface, text, application, email Description automatically generated] I am wondering what wrong with these predication. Thanks, Bing

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Question on result
by Bing Xu 29 Dec '21

29 Dec '21

Hello, I used chimerax to predict interaction of two proteins. After load the two protein sequencing and run Alfold prediction, I can not find the result. I check the download fold and there is no Chimerax in the fold. I am wondering how I can find my prediction results I do appreciate your help. Thanks, Bing Xu

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Re: [chimerax-users] [Chimera-users] Move models around independent of each other in Chimera X
by Elaine Meng 24 Dec '21

24 Dec '21

HI Prathvi, Glad you like drag-and-drop! There is a chimerax-users(a)cgl.ucsf.edu address for ChimeraX questions, which I've CC'd here. (1) Yes you can move models selectively with the mouse, but it is different in ChimeraX than in Chimera. In ChimeraX, there are different "mouse modes", meaning what happens when you use some mouse button or touchpad to click and drag. There are mouse modes to move only the model(s) with some part selected, or only the model you just clicked on. You can assign the right mouse button (or its touchpad equivalent) by clicking an icon in the Right Mouse toolbar of icons across the top, or you can use the “mousemode” command to assign the modes to any button or scroll wheel. See Right Mouse toolbar documentation with pictures of the icons and what they mean: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/mousemodes.html> ... and mousemode command: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/ui.html#mousemode> For example, for moving things manually (with the mouse or touchpad motions) you would want to use the “translate selected model” and “rotate selected model” mouse modes. Selection in ChimeraX is similar to that in Chimera: <https://rbvi.ucsf.edu/chimerax/docs/user/selection.html> (1a) you can also move models selectively with ChimeraX commands like "turn" "move" etc. by using their "models" options. (2) depth-cueing is a option of the ChimeraX lighting command. E.g. command: lighting depthCue false lighting command and its options <https://rbvi.ucsf.edu/chimerax/docs/user/commands/lighting.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Dec 23, 2021, at 11:42 PM, Prathvi Singh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > > First of all, thank a million to the chimera X development team for incorporating the drag & drop feature in chimera X. I really missed it in chimera. > > However, after opening two models in the same window, I am unable to find a way to move/rotate model-1 in such a way that it does not move/rotate model-2. I could do this in chimera by unchecking the box for model-2 but when I do the same in chimera-X, it doesn't seem to work. > > Also, I am unable to find a way to disable depth cueing in chimera X. Please help. > > Thank you > > -- > Prathvi Singh, > Research Fellow, > Department of Biological Sciences & Bioengineering, > Indian Institute of Technology, Kanpur-208016 > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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The problem of ligands disappearing when the file is converted
by Kenji MATSUI 20 Dec '21

20 Dec '21

Dear ChimeraX Thank you very much for your kind words in the past. When I opened the PDB file and mol2 file saved by pymol using the method you gave me, the ligands disappeared. How can I get pymol to display the ligands as well? Here is in detail. As you suggested, I created a new model by combining #1 and #10, and saved the newly single model in a PDB file. However, when I displayed this file in pymol, I could not see the ligand as shown in the figure. [image: image.png] [image: image.png] So we tried to align the ligand OSW-1 to the protein osh4 in this figure, but it was difficult to analyze because OSW-1 was far away from the distance of the protein osh4 as shown in the figure below. [image: image.png] Refernece：Save command: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#pdb> Also, I've looked at tutorials and other sites on the Internet to try to figure out what's causing this, but no luck! I'm sorry for the many questions. --------------------------------------------------------------------------- Kenji Matsui Graduate School of Tokyo University of Agriculture and Technology 2-24-16, Nakamachi, Koganei-shi, Tokyo 184-8588, Japan Mail: s214903z(a)st.go.tuat.ac.jp

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Re: [chimerax-users] [Chimera-users] .dae export for ChimeraX
by Tom Goddard 18 Dec '21

18 Dec '21

Hi Byrne, Thanks for the info about exporting models for iOS. Glad you found a way to export a virus model from ChimeraX suitable for use in iOS apps made with Xcode. The STL format is just a list of triangles, each with 3 vertex (x,y,z) coordinates, used mostly for 3D printing. It does not have vertex normal vectors which are used to give smoother lighting. In the future maybe ChimeraX will directly export Collada (*.dae) files and you will be able to export a usable model without running it through Blender. As I mentioned before we support GLTF but not Collada currently. Our ChimeraX efforts are mostly to help researchers analyze molecular structures so adding this does not have highest priority. Unfortunately there are hundreds of feature requests we do not have time to implement with our limited funding. Tom > On Dec 18, 2021, at 9:34 AM, Byrne Pedit <bpedit(a)comcast.net> wrote: > > Hello again Tom, > > A follow-up follow-up. After extensive testing I have found a useable workflow from ChimeraX to iOS. Of course iOS apps may utilize PDB viewers, this is for folks who may want to incorporate models, in customized ways, into SceneKit for manipulation. > > ChimeraX ––> STL ––(graphics editor)––> DAE ––Xcode––> SCN > > • In Chimera > – reduce polys as much as possible* > – export individual elements, e.g. chains, if you want individual control (materials, etc) > • In a graphics editor: > – eliminate polygonal faceting of STL files > - Blender, check Auto Smooth in addition to toggling on Smooth Shading > - Cinema 4D, add a phong tag > – recenter if desired, add additional elements > > *You might want to add surfaces to your reducing file-size tutorial. In the model below, the spike's resolution was set to 7, gridSpacing 3. You also need to click Hide for Atoms and Cartoons; otherwise they will severely bloat the file even though not seen. The entire file size of this SARS-CoV-2 model, as used by iOS, is 1.2 Mb (all but one of the spikes are all clones). > > Thanks again for the help, > > Byrne > > > > > > >> On Dec 3, 2021, at 11:00 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Byrne, >> >> Thanks! So Blender can convert GLTF to Collada. The ChimeraX GLTF is binary and Collada is all text, so no surprise that the file size is much larger. If we add Collada support it would be produced directly from the ChimeraX scene, not converting from GLTF. But we have hundreds of new feature requests so I don't think Collada output is likely to be added soon, unless a funded project needs it. >> >> Tom >> >>> On Dec 3, 2021, at 9:48 AM, Byrne Pedit <bpedit(a)comcast.net <mailto:bpedit@comcast.net>> wrote: >>> >>> Hi Tom, >>> >>> A follow-up for future reference. Blender, the one recommendation I found on StackOverflow, is indeed capable of converting GLTF to DAE. But the conversion bloats the files by as much as 10x! In addition, the hierarchy is only partially preserved. I tried an on-line converter with even less satisfactory results. So I think this pathway is a bust. This might serve as a fair warning for ChimeraX developers to avoid an internal conversion from GLTF if introducing a DAE export option. >>> >>> >>> Byrne >>> >>> >>> >>> >>>> On Dec 2, 2021, at 2:22 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>>> >>>> Hi Byrne, >>>> >>>> I agree, OBJ and STL are very limited compared to Collada and GLTF. OBJ is supported by almost every 3D model program and STL is commonly used for 3D printing (single color) which is why they are in ChimeraX. GLTF is definitely the best option in ChimeraX for your case. >>>> >>>> There appear to be lots of programs that convert GLTF to Collada and the other direction too. But I have not tried any of them so don't have any recommendation. Let us know if you find one that works well -- other ChimeraX users may have the same need. >>>> >>>> A major stumbling block exporting 3D models from ChimeraX (or Chimera) is that they use vertex colors, while most of the non-biology 3D model world uses texture colors, and will simply ignore vertex colors losing all your color information. That example I linked to in the last email describes a relatively new ChimeraX feature to export texture colors (for limited cases, e.g. discrete colors only). >>>> >>>> Another common problem exporting molecular models for use in other software is that the file size and number of triangles is too large for the application that you want to use them in, often tens of millions of triangles or hundreds of Mbytes to Gbytes in size. The example also shows how to tell ChimeraX to limit the number of triangles. >>>> >>>> https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html <https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html> >>>> >>>> Tom >>>> >>>> Model from gltf export from linked ChimeraX example >>>> >>>> <spike.png> >>>> >>>> >>>>> On Dec 2, 2021, at 2:04 PM, Byrne Pedit <bpedit(a)comcast.net <mailto:bpedit@comcast.net>> wrote: >>>>> >>>>> Hello Tom, >>>>> >>>>> Thanks for the response. I tried the GLTF export, not recognizable by Xcode (the development platform for iOS and Mac OS). The only ChimeraX file options I’ve found to be openable are OBJ and STL. These are, however, problematic and unusable. >>>>> >>>>> But your hint of using GLTF as an intermediary offers an avenue for exploration, it’s not a format I’ve used. I see it supports scene graph hierarchy, absent with OBJ and STL( exported from ChimeraX anyway) so this is promising. Now to find a converter. >>>>> >>>>> The GLTF export link is informative, it may help further refine my approach. Interestingly, the molecule you’ve chosen for demo purposes appears to be the one, or a variant thereof, I’ve been testing with! >>>>> >>>>> Thanks again, >>>>> >>>>> Byrne >>>>> >>>>> >>>>>> On Dec 2, 2021, at 12:30 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>>>>> >>>>>> Hi Byrne, >>>>>> >>>>>> We have long been interested in adding Collada format export of scenes from ChimeraX. Here is the feature request for that >>>>>> >>>>>> https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/485 <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/485> >>>>>> >>>>>> But our scene export in ChimeraX has focused on GLTF format, as that has been the most requested. Here is an example showing GLTF export from ChimeraX (including texture colors). >>>>>> >>>>>> https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html <https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html> >>>>>> >>>>>> ChimeraX also exports OBJ, STL, X3D, VTK as shown in the save command docs >>>>>> >>>>>> https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#formats <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#formats> >>>>>> >>>>>> Can you make use of GLTF files? If not, a quick solution might be to convert ChimeraX GLTF files to Collada with third-party software. >>>>>> >>>>>> Tom >>>>>> >>>>>>> On Dec 2, 2021, at 10:41 AM, Byrne Pedit via Chimera-users <chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu>> wrote: >>>>>>> >>>>>>> ChimeraX is awesome and definitely superior to the original but for the inability to export as .dae (Collada). Is that possibly on the to-do list? This is important for those of us (just me?) writing interactive molecular apps for devices. It is the only satisfactory path I’ve found between a PDB file and SCNNodes/Scenes in iOS. (See the iOS app ‘BioMole’, free, if interested in an application.) >>>>>>> _______________________________________________ >>>>>>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >>>>>>> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users> >>>>>>> >>>>>> >>>>> >>>> >>> >> >

1 0

Fwd: Question: PDB file creation
by Elaine Meng 17 Dec '21

17 Dec '21

> Begin forwarded message: > > From: Kenji MATSUI <s214903z(a)st.go.tuat.ac.jp> > Subject: Question: PDB file creation > Date: December 16, 2021 at 7:20:41 PM PST > Cc: Kaori Sakurai <sakuraik(a)cc.tuat.ac.jp> > > Dear UCSF ChimeraX > > Thank you for allowing me to use your software. I am Japanese, so I hope you will understand that there are some inappropriate expressions. I would like to ask you two questions. > > First, I would like to know how to convert a cxs file saved in Chimera X to a PDB file. > > Aim > To display the interaction between a protein (osh4) and a ligand (OSW-1) in pymol > > Methods I have tried > I found a way to convert mmCIF to PDB file, but I could not find a site to convert cxs file to PDB file. > > Second, How to deal with the following error that appears when the structure of the osh4-OSW-1 complex is shown. > > APBS electron > Error: The following residues are missing heavy (non-hydrogen) atoms, which may result in inaccurate electron density. > Thank you for your cooperation. > --------------------------------------------------------------------------- > Kenji Matsui > Graduate School of Tokyo University of Agriculture and Technology > 2-24-16, Nakamachi, Koganei-shi, Tokyo 184-8588, Japan > Mail: s214903z(a)st.go.tuat.ac.jp <mailto:s214903z@st.go.tuat.ac.jp> Hi Kenji, I omitted your cxs file from this message since I thought maybe you wanted to keep it private (messages on this chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> mailing list can be seen by the public). I didn't see that APBS error when I opened the cxs file in ChimeraX. It appears to be a message from another program (not ChimeraX): the APBS program, which calculates electrostatic potential. The error is exactly what it says: some residues in the structure are missing some atoms, which would affect the calculation of electrostatic potential values. Short answer #1 is why not look at the interactions in ChimeraX instead of Pymol? You can calculate H-bonds, find contacts, etc. See this tutorial, for example <https://www.rbvi.ucsf.edu/chimerax/docs/user/tutorials/binding-sites.html <https://www.rbvi.ucsf.edu/chimerax/docs/user/tutorials/binding-sites.html>> Short answer #2 is that you can open the session (cxs) file in ChimeraX and then save a PDB file with the "save" command or the menu: File... Save... (choose Files of type: PDB). HOWEVER, a longer answer may be required here because I can see from opening your cxs file that it contains many models, I guess a receptor (model #1) and ligands from docking (models #2-258) with only some ligands displayed (models #10-17). I'm guessing you want to save only the ones that are displayed. You could save models #1,10-17 into one multi-model PDB, file but probably for analysis in Pymol or other programs, you would instead need to combine each ligand with receptor and save it separately. In other words, you may need to make a new model by combining #1 with #10, and then save the new single model to a PDB file. For example: combine #1,10 modelId #300 save /Users/meng/Desktop/result10.pdb models #300 relModel #1 Then repeat for other ligands, combining #1 with #11 to make a new model and saving that new model, combining #1 with #12, etc. See the help links below for the options of each command. Save command: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#pdb <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#pdb>> Combine command: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/combine.html <https://rbvi.ucsf.edu/chimerax/docs/user/commands/combine.html>> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

2 1

Color docking resulls by rank
by Visvaldas K. 17 Dec '21

17 Dec '21

Dear Users and Developers, I have a ViewdockX question (but I guess it's a more generic one, about coloring models/submodels): is there a trick to color docking results by rank, like rank was some sort of B-factor? Or even by docking energy (score), but that's maybe too much. I could color each "submodel" by hand, but I don't know how to obtain color gradients, say distributed at even distances between blue and red. Years ago I was able to do similar trick in Chimera, but I completely forgot how I did that :( Thank you, Vis On Friday, December 17, 2021, 05:24:30 PM GMT, chimerax-users-request(a)cgl.ucsf.edu <chimerax-users-request(a)cgl.ucsf.edu> wrote: Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users or, via email, send a message with subject or body 'help' to chimerax-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimerax-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of ChimeraX-users digest..." Today's Topics: 1. independent centers of rotation (Elaine Meng) 2. Change the directory for data fetched from databases (Guillaume Gaullier) 3. Re: Change the directory for data fetched from databases (Tom Goddard) 4. Re: Change the directory for data fetched from databases (Guillaume Gaullier) 5. Re: Change the directory for data fetched from databases (Tristan Croll) 6. Re: Change the directory for data fetched from databases (Guillaume Gaullier) 7. PDB: 7OVR (Veler, Hana (NIH/NCI) [F]) 8. Re: PDB: 7OVR (Elaine Meng) ---------------------------------------------------------------------- Message: 1 Date: Wed, 15 Dec 2021 12:51:58 -0800 From: Elaine Meng <meng(a)cgl.ucsf.edu> To: Abigail Jackson <ajackson(a)scripps.edu> Cc: "chimerax-users(a)cgl.ucsf.edu" <chimerax-users(a)cgl.ucsf.edu> Subject: [chimerax-users] independent centers of rotation Message-ID: <90DEEA37-1BF5-4F52-AF35-DF81F0B4F273(a)cgl.ucsf.edu> Content-Type: text/plain; charset=us-ascii Hi Abigail, Ah, you're referring to the "independent centers of rotation" mode in Chimera. By default, the "tile" command in Chimera automatically turns it on. <https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/tile.html> I agree that this mode is very useful, but unfortunately it does not yet exist in ChimeraX. It is listed in the missing features section of the ChimeraX download page. <https://www.rbvi.ucsf.edu/chimerax/download.html> Sorry about that, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Dec 15, 2021, at 12:28 PM, Abigail Jackson via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Hi there, > I have a question regarding the tile function in ChimeraX. In the original Chimera, once multiple maps were tiled they would all rotate individually and the grid itself was fixed in space. In ChimeraX, however, once maps are tiled the entire grid rotates as a unit and the individual maps are fixed. Do you know if there is an option to have the maps spin individually instead, like in the original Chimera? > > Hopefully that description makes sense. Thank you in advance for your help! > Best, > Abigail Jackson > The Scripps Research Institute ------------------------------ Message: 2 Date: Thu, 16 Dec 2021 10:08:26 +0000 From: Guillaume Gaullier <guillaume.gaullier(a)icm.uu.se> To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject: [chimerax-users] Change the directory for data fetched from databases Message-ID: <7B64261E-92A8-45FF-BF14-0B597E14A98B(a)icm.uu.se> Content-Type: text/plain; charset="utf-8" Hello, The documentation for the open command says "Web-fetched data are stored locally in ~/Downloads/ChimeraX/ (where ~ indicates a user's home directory)". Is there a way to change this directory? I couldn?t find one in the settings window, but maybe a command could do that? (in that case I would simply need to add this command to the startup commands). The use case I have in mind is to share the ChimeraX cache between all accounts on a multi-user workstation (so, relocate the cache at some place like /data/ChimeraX). Thank you, Guillaume N?r du har kontakt med oss p? Uppsala universitet med e-post s? inneb?r det att vi behandlar dina personuppgifter. F?r att l?sa mer om hur vi g?r det kan du l?sa h?r: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy ------------------------------ Message: 3 Date: Thu, 16 Dec 2021 14:50:25 -0800 From: Tom Goddard <goddard(a)sonic.net> To: Guillaume Gaullier <guillaume.gaullier(a)icm.uu.se> Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject: Re: [chimerax-users] Change the directory for data fetched from databases Message-ID: <8D292E49-13E7-4DF0-9B94-7EAC424DA7D0(a)sonic.net> Content-Type: text/plain; charset=utf-8 Hi Guillaume, There is no setting to change the location where ChimeraX caches fetched files. It is always ~/Downloads/ChimeraX On a multi-user workstation is the idea that every person would change the ChimeraX setting to point to a common cache directory? Will people cooperate with that? Each person of course has their own ChimeraX settings. Everyone will also need write access to that directory. There are no site-wide settings in ChimeraX. You could modify the ChimeraX application file, a file in the distribution (here's the path for Linux) chimerax/lib/python3.9/site-packages/chimerax/core/fetch.py making _cache_dirs = ['/usr/local/chimerax_fetch'] near the top would I think change to use that directory. Of course each time you install a new ChimeraX it would need such a change, and if individual users install their own ChimeraX version it will use ~/Downloads/ChimeraX. Tom > On Dec 16, 2021, at 2:08 AM, Guillaume Gaullier via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Hello, > > The documentation for the open command says "Web-fetched data are stored locally in ~/Downloads/ChimeraX/ (where ~ indicates a user's home directory)". Is there a way to change this directory? I couldn?t find one in the settings window, but maybe a command could do that? (in that case I would simply need to add this command to the startup commands). > > The use case I have in mind is to share the ChimeraX cache between all accounts on a multi-user workstation (so, relocate the cache at some place like /data/ChimeraX). > > Thank you, > > Guillaume > > > > > > > > > > N?r du har kontakt med oss p? Uppsala universitet med e-post s? inneb?r det att vi behandlar dina personuppgifter. F?r att l?sa mer om hur vi g?r det kan du l?sa h?r: http://www.uu.se/om-uu/dataskydd-personuppgifter/ > > E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy > > _______________________________________________ > ChimeraX-users mailing list > ChimeraX-users(a)cgl.ucsf.edu > Manage subscription: > https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users > ------------------------------ Message: 4 Date: Fri, 17 Dec 2021 08:40:06 +0000 From: Guillaume Gaullier <guillaume.gaullier(a)icm.uu.se> To: Tom Goddard <goddard(a)sonic.net> Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject: Re: [chimerax-users] Change the directory for data fetched from databases Message-ID: <ED531B0A-5F66-4E86-920E-565966A5D8A3(a)icm.uu.se> Content-Type: text/plain; charset="utf-8" Hi Tom, This is the use case I had in mind indeed. Model files are small enough that duplication doesn?t matter, but a shared cache for maps could be convenient. I was simply asking in case there was a supported way to achieve this that I had missed in the documentation, but I can absolutely live with the current default. Thank you for your answer. Cheers, Guillaume On 16 Dec 2021, at 23:50, Tom Goddard <goddard(a)sonic.net<mailto:goddard@sonic.net>> wrote: Hi Guillaume, There is no setting to change the location where ChimeraX caches fetched files. It is always ~/Downloads/ChimeraX On a multi-user workstation is the idea that every person would change the ChimeraX setting to point to a common cache directory? Will people cooperate with that? Each person of course has their own ChimeraX settings. Everyone will also need write access to that directory. There are no site-wide settings in ChimeraX. You could modify the ChimeraX application file, a file in the distribution (here's the path for Linux) chimerax/lib/python3.9/site-packages/chimerax/core/fetch.py making _cache_dirs = ['/usr/local/chimerax_fetch'] near the top would I think change to use that directory. Of course each time you install a new ChimeraX it would need such a change, and if individual users install their own ChimeraX version it will use ~/Downloads/ChimeraX. Tom On Dec 16, 2021, at 2:08 AM, Guillaume Gaullier via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu<mailto:chimerax-users@cgl.ucsf.edu>> wrote: Hello, The documentation for the open command says "Web-fetched data are stored locally in ~/Downloads/ChimeraX/ (where ~ indicates a user's home directory)". Is there a way to change this directory? I couldn?t find one in the settings window, but maybe a command could do that? (in that case I would simply need to add this command to the startup commands). The use case I have in mind is to share the ChimeraX cache between all accounts on a multi-user workstation (so, relocate the cache at some place like /data/ChimeraX). Thank you, Guillaume N?r du har kontakt med oss p? Uppsala universitet med e-post s? inneb?r det att vi behandlar dina personuppgifter. F?r att l?sa mer om hur vi g?r det kan du l?sa h?r: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy _______________________________________________ ChimeraX-users mailing list ChimeraX-users(a)cgl.ucsf.edu<mailto:ChimeraX-users@cgl.ucsf.edu> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users

2 1

PDB: 7OVR
by Veler, Hana (NIH/NCI) [F] 17 Dec '21

17 Dec '21

To whom it may concern, The command “show sel atoms’ does not work in the 7OVR structure and I was wondering how can I fix this? I wanted to show certain residues as atoms in the structure. When I open other structures, e.g. 5FMM, the command works perfectly fine. Would you know what could be the cause? Thanks, Hana

2 6

Change the directory for data fetched from databases
by Guillaume Gaullier 17 Dec '21

17 Dec '21

Hello, The documentation for the open command says "Web-fetched data are stored locally in ~/Downloads/ChimeraX/ (where ~ indicates a user's home directory)". Is there a way to change this directory? I couldn’t find one in the settings window, but maybe a command could do that? (in that case I would simply need to add this command to the startup commands). The use case I have in mind is to share the ChimeraX cache between all accounts on a multi-user workstation (so, relocate the cache at some place like /data/ChimeraX). Thank you, Guillaume När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy

3 4

ChimeraX Question
by Abigail Jackson 15 Dec '21

15 Dec '21

Hi there, I have a question regarding the tile function in ChimeraX. In the original Chimera, once multiple maps were tiled they would all rotate individually and the grid itself was fixed in space. In ChimeraX, however, once maps are tiled the entire grid rotates as a unit and the individual maps are fixed. Do you know if there is an option to have the maps spin individually instead, like in the original Chimera? Hopefully that description makes sense. Thank you in advance for your help! Best, Abigail Jackson The Scripps Research Institute

2 1

Fwd: ChimeraX VR question or suggestions
by Elaine Meng 14 Dec '21

14 Dec '21

> > From: Alejandro Villalta Cásares <alejandrovillaltac(a)gmail.com> > Subject: ChimeraX VR question or suggestions > Date: December 13, 2021 at 4:36:03 AM PST > To: chimerax(a)cgl.ucsf.edu > > Dear ChimeraX staff, > > I tested the ChimeraX VR mode today. I was very happy on how it looks and how easy it was to move and see some parts of the structure compared to the flat screen version. Nevertheless, the function that I think it will very useful the VR is to segment and select different segments to save them later. That I couldn't manage to do it after some time I managed to be able to select one region but no more than one at time. It should be nice to add the ability to select multiple regions or at least as in the flat screen that it tells you the name of the models that you are pointing, like that we could pass through command lines. Also it should be nice that a keyboard appears on the headset in order to type on the command lines, but it is true that is a minor point, if it can be written directly on the PC. > > Thank you very much for this amazing function, > > I hope that this constructive mail could help you to improve it more. > > Sincerely yours, > > Alejandro Villalta >

3 3

Analog command to reinit & create?
by Eric Pettersen 13 Dec '21

13 Dec '21

> Begin forwarded message: > > From: "Jan Gebauer" <jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de>> > Subject: Analog command to reinit & create? > Date: December 13, 2021 at 7:11:40 AM PST > To: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> > Reply-To: "Jan Gebauer" <jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de>> > > > Hi everyone, > > I am currently teaching a crystallographic course and this year I am introducing ChimeraX for the first time (previous years we have used PyMol). > I still am in the middle of my personal transiston from PyMol to ChimeraX and potentially I am still stuck too much in the "PyMol"-way to do it, but I still miss a couple of commands. Could anyone help with that? > > 1) Analog to Reinit > I generate all my publication figures with scripts (now cxc). The Reinit command in Pymol, always gave me a fresh enviroment, however the closest analog I found "Close" only closes the current model. All other settings (Lightning etc.) are kept and only reset after closing ChimeraX. Therefore, I do not get the same results from my script, if I run it multiple times... > > 2) Create object > Is there a way to copy a selection of atoms into a new molecule - for complicated visualisations? > > Thanks so far to the developers - I love more things on ChimeraX than I miss 👍 > Best, > Jan > > -- > Dr. Jan Gebauer > AG Baumann / Biochemistry Cologne > Zülpicher Str. 47 / 50764 Köln > +49 - 221 - 470 - 3212

3 2

ViewDockX for Autodock Vina error
by Visvaldas K. 13 Dec '21

13 Dec '21

Dear colleagues, for some reason ChimeraX does not recognize pdbqt from Autodock Vina 1.1.2 as a "docking file", even though it opens pdbqt file just fine (The message: No suitable models found for ViewDockX). The documentation says that Autodock Vina is supported. Perhaps it's the version of Vina (I use 1.1.2, or preferably its fork Smina, while the newest version is 1.2)? If I knew what the file that ChimeraX recognizes as a "model" looks like, I'd write a script to reformat my pdbqt, but at the moment I'm in the dark... Not too bad since I still can view the structures, but perhaps I'm missing some cool features... Thank you in advance, Vis

3 2

Save ribbons and surfaces with minimal amount of vertices/faces
by Sarah Piper 13 Dec '21

13 Dec '21

Hi ChimeraX team and others, I got a bit of an unusual question and am interested to see whether it is possible! I am trying to use a short helix in ribbon style from ChimeraX into Blender, and use it to create a 'skeleton' for animations. For this, it would be most useful to have as few vertices as possible for the helix (basically only the 'invisible' coordinates themselves as 'line', instead of having it as a 3D view/thick helix. When I export a helix even with a very thin ribbon style through the command line (e.g. width and thickness to 0.1), this is unfortunately still too thick and creates too many vertices/faces. Setting these values to 0 gives errors. I have looked at the ribbon style editor in Chimera as well, and unfortunately the minimum settings are 0.05. Would it be possible to somehow set any of these parameters to 0 and save this as a file format suitable for 3D softwares (e.g. .glb)? Would it work through a python script potentially? (I'm not familiar with python in chimera yet but happy to learn more about this). And if so, would this be also applicable for surfaces, to reduce the numbers of vertices/faces that are exported? On another note, I was wondering whether it would be possible to set the chimaera scene 'world origin' to a particular coordinate set; I think in Pymol this is possible with resetting the camera view: cmd.set_view([ 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 40.0, 100.0, -20.0]) Sorry for these unusual question but looking forward to hearing back from anyone who might have any suggestions! Cheers, Sarah

3 4

Showing long coiled coil alpha helices as tubes
by Huiskonen, Juha T 13 Dec '21

13 Dec '21

Hi all, I am trying to render two long alpha helices forming a coiled coil as tubes instead of ribbons. The tubes rendered with default settings do not however follow the paths of the helices. Instead, the tubes become almost straight. Any suggestions? Best wishes, Juha

3 2

rotation parameters of the map
by Dmitry Semchonok 13 Dec '21

13 Dec '21

Dear colleagues, When I align one map to the other (either manually or by using the Fit option), I would like to know the applied rotation parameters. How to find them our when a) using just Fit option b) rotation manually and then using the Fit option? Thank you Sincerely, Dmitry

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Question about chimeraX installization.
by 박시훈 11 Dec '21

11 Dec '21

Dear chimeraX users, I want to change the installation folder of chimeaX in linux (centos7.0). The default folder is user/bin however, I want to install chemeraX in the other folder because of my computer environments (the Master and Slave nodes do not share the usr/bin folder). Can I know how to change the installation folder? Best regards Si Hoon Park

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1.3 release
by Eric Pettersen 10 Dec '21

10 Dec '21

UCSF ChimeraX version 1.3 has been released! Updates since version 1.2 (May 2021) include: - AlphaFold tool and command to get AI-predicted protein structures - Selection Inspector to inspect/change attributes of atoms, bonds, etc. - Scale Bar tool and command - new BLAST Protein GUI with easier controls for showing hit info such as source species, crystallographic resolution, ligands in structure - Altloc Explorer tool and command to switch among alternate locations - model loops and missing segments with Modeller - combine or copy models - change bond lengths - apply command files iteratively to multiple input files - list multiple map-fitting solutions from global search For more details, see the ChimeraX change log: https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog <https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog> Enjoy! --Eric

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re-sampled map (volume resample #X onGrid #Y) difference with general mrc map
by Dmitry Semchonok 10 Dec '21

10 Dec '21

Dear colleagues, I have an issue with the output map re-sampled from the resampling step protocol. Could you please explain how different the re-sampled map is compared to the general mrc map (without rotation manipulations)? Because it seems that some important information is missing or/changed in the re-sampled.mrc Kind regards, Dmitry

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Re: [chimerax-users] alphafold predict multiuser syntax
by Tom Goddard 09 Dec '21

09 Dec '21

Hi Jerry, It is unlikely you will be able to get AlphaFold to predict multimers composed of multiple 1000 amino acid proteins even with the most powerful GPUs available. The EBI AlphaFold database produced by Google predicted structures of up to 2700 amino acids. From the paper that was done by combining the memory of 4 GPUs (which cannot be done on Colab), that might be 64 Gbytes. The GPU memory use of AlphaFold is said to be quadratic in number of residues. When I last tested with Google Colab GPUs with 16 Gbytes a few months ago it failed with 1000 amino acids. But that was AlphaFold 2.0 and now we are using AlphaFold 2.1. It would require testing, but it is very likely that 1500 total amino acids in a complex will run out of memory, and quite possibly 1000 will run out of memory when your GPU has only 16 Gbytes. This is one of the limitations of AlphaFold, and of the old Google Colab GPUs with only 16 Gbytes. The AlphaFold database has predictions for human proteins larger than 2700 amino acids made by breaking into 1400 amino acid chunks and computed at intervals of 200 amino acids. Then you can attempt to piece together those chunks. I give an example of that piecing together in ChimeraX here https://rbvi.github.io/chimerax-recipes/big_alphafold/bigalpha.html Tom > On Dec 9, 2021, at 10:12 AM, Jerry Honts <jerry.honts(a)drake.edu> wrote: > > Unfortunately several of the proteins I’m studying are ~1000 amino acids and the evidence is they form multimers. So I was wondering if Colab Pro + would actually succeed, or whether this is currently not a feasible solution. > > I should mention that I have students use Chimera in several of my courses to solve problems (and they like it), and I hope to move students to ChimeraX this year. So thanks for maintaining and refining this wonderful software. > > Jerry

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Re: [chimerax-users] alphafold predict multiuser syntax
by Tom Goddard 09 Dec '21

09 Dec '21

Hi Jerry, I have not tried Colab Pro+ which is $50 per month and claims to give faster GPUs, more memory, longer session times. I use Colab Pro which is $10 per month because the free Colab was sometimes not letting me run jobs more than 2 hours per day. https://colab.research.google.com/signup The main factor for running larger predictions (e.g. > 1000 amino acids) is GPU memory. With Colab Pro Google never gave me a GPU with more than 16 GBytes -- I get old Nvidia T4, P100 and K80 GPUs just like with free Colab. At UCSF I can run AlphaFold (not in ChimeraX) using new Nvidia A40 or A100 GPUs which have 48, 40 or 80 GBytes but I have not tested on large proteins to see how large. The runs on 800 amino acid predictions are about 2 to 3 times faster on these new GPUs. Tom > On Dec 9, 2021, at 9:44 AM, Jerry Honts <jerry.honts(a)drake.edu> wrote: > > Hi Tom: > > Many thanks for your quick reply! I so appreciate AlphaFold access being built into ChimeraX—it has already resulted in several interesting leads. > > As a second question if I may ask: would upgrading the Google Collab Pro + help with AlphaFold predictions? Any experience with this? > > Jerry

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alphafold predict multiuser syntax
by Jerry Honts 09 Dec '21

09 Dec '21

I am trying to use the AlphaFold predict multimer function in ChimeraX 1.3 with this syntax like (comma-separated pasted sequences): alphafold predict MPEHPIQLASSNQVVSQILTTTQGSPTRQSKTFVYRSE,MSESPIRSSQYGKHVVNVSHIEKGQAPIYVSQSTVQNPIYVEKIVKVESSNT But I keep getting an error: Missing or invalid "sequence" argument: Sequences argument "MPEHPIQLASSNQVVSQILTTTQGSPTRQSKTFVYRSE,MSESPIRSSQYGKHVVNVSHIEKGQAPIYVSQSTVQNPIYVEKIVKVESSNT” is not a chain specifier, alignment id, UniProt id, or sequence characters I think I am following the syntax given in the online help file, but can you suggest a reason for this error? Single chain predictions have been working fine with pasted sequences. Thanks, Jerry E. Honts Drake University

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Re: [chimerax-users] Regarding animation Tool bar
by Elaine Meng 06 Dec '21

06 Dec '21

Hi Dilip, Sorry, only Chimera (not ChimeraX) has the Animation graphical interface currently. Of course, you can make movies with ChimeraX, but you would need to use a ChimeraX command script to do it. More information about making movies in ChimeraX, including links to tutorials with examples: <https://rbvi.ucsf.edu/chimerax/docs/user/movies.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Dec 5, 2021, at 1:57 PM, Dilip Badgujar <dilip.badgujar(a)kemi.uu.se> wrote: > > Hi Chimera team, > I am new to the the Chimera and I found it is really nice and user friendly. > I have ChimeraX version 1.2.5 on Ubuntu 16.04 system. > I wanted to make movies using the animation tool in ChimeraX but my utilities tab only have two options Registration and updates. > How can I access the animation pane? > Best > Dilip Badgujar

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Re: [chimerax-users] [Chimera-users] .dae export for ChimeraX
by Tom Goddard 03 Dec '21

03 Dec '21

Hi Byrne, Thanks! So Blender can convert GLTF to Collada. The ChimeraX GLTF is binary and Collada is all text, so no surprise that the file size is much larger. If we add Collada support it would be produced directly from the ChimeraX scene, not converting from GLTF. But we have hundreds of new feature requests so I don't think Collada output is likely to be added soon, unless a funded project needs it. Tom > On Dec 3, 2021, at 9:48 AM, Byrne Pedit <bpedit(a)comcast.net> wrote: > > Hi Tom, > > A follow-up for future reference. Blender, the one recommendation I found on StackOverflow, is indeed capable of converting GLTF to DAE. But the conversion bloats the files by as much as 10x! In addition, the hierarchy is only partially preserved. I tried an on-line converter with even less satisfactory results. So I think this pathway is a bust. This might serve as a fair warning for ChimeraX developers to avoid an internal conversion from GLTF if introducing a DAE export option. > > > Byrne > > > > >> On Dec 2, 2021, at 2:22 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Byrne, >> >> I agree, OBJ and STL are very limited compared to Collada and GLTF. OBJ is supported by almost every 3D model program and STL is commonly used for 3D printing (single color) which is why they are in ChimeraX. GLTF is definitely the best option in ChimeraX for your case. >> >> There appear to be lots of programs that convert GLTF to Collada and the other direction too. But I have not tried any of them so don't have any recommendation. Let us know if you find one that works well -- other ChimeraX users may have the same need. >> >> A major stumbling block exporting 3D models from ChimeraX (or Chimera) is that they use vertex colors, while most of the non-biology 3D model world uses texture colors, and will simply ignore vertex colors losing all your color information. That example I linked to in the last email describes a relatively new ChimeraX feature to export texture colors (for limited cases, e.g. discrete colors only). >> >> Another common problem exporting molecular models for use in other software is that the file size and number of triangles is too large for the application that you want to use them in, often tens of millions of triangles or hundreds of Mbytes to Gbytes in size. The example also shows how to tell ChimeraX to limit the number of triangles. >> >> https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html <https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html> >> >> Tom >> >> Model from gltf export from linked ChimeraX example >> >> <spike.png> >> >> >>> On Dec 2, 2021, at 2:04 PM, Byrne Pedit <bpedit(a)comcast.net <mailto:bpedit@comcast.net>> wrote: >>> >>> Hello Tom, >>> >>> Thanks for the response. I tried the GLTF export, not recognizable by Xcode (the development platform for iOS and Mac OS). The only ChimeraX file options I’ve found to be openable are OBJ and STL. These are, however, problematic and unusable. >>> >>> But your hint of using GLTF as an intermediary offers an avenue for exploration, it’s not a format I’ve used. I see it supports scene graph hierarchy, absent with OBJ and STL( exported from ChimeraX anyway) so this is promising. Now to find a converter. >>> >>> The GLTF export link is informative, it may help further refine my approach. Interestingly, the molecule you’ve chosen for demo purposes appears to be the one, or a variant thereof, I’ve been testing with! >>> >>> Thanks again, >>> >>> Byrne >>> >>> >>>> On Dec 2, 2021, at 12:30 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>>> >>>> Hi Byrne, >>>> >>>> We have long been interested in adding Collada format export of scenes from ChimeraX. Here is the feature request for that >>>> >>>> https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/485 <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/485> >>>> >>>> But our scene export in ChimeraX has focused on GLTF format, as that has been the most requested. Here is an example showing GLTF export from ChimeraX (including texture colors). >>>> >>>> https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html <https://www.rbvi.ucsf.edu/chimerax/data/texture-may2021/export_3d.html> >>>> >>>> ChimeraX also exports OBJ, STL, X3D, VTK as shown in the save command docs >>>> >>>> https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#formats <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#formats> >>>> >>>> Can you make use of GLTF files? If not, a quick solution might be to convert ChimeraX GLTF files to Collada with third-party software. >>>> >>>> Tom >>>> >>>>> On Dec 2, 2021, at 10:41 AM, Byrne Pedit via Chimera-users <chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu>> wrote: >>>>> >>>>> ChimeraX is awesome and definitely superior to the original but for the inability to export as .dae (Collada). Is that possibly on the to-do list? This is important for those of us (just me?) writing interactive molecular apps for devices. It is the only satisfactory path I’ve found between a PDB file and SCNNodes/Scenes in iOS. (See the iOS app ‘BioMole’, free, if interested in an application.) >>>>> _______________________________________________ >>>>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >>>>> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users> >>>>> >>>> >>> >> >

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