December 2021 - ChimeraX-users - RBVI Mailing Lists

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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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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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

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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> >>>>>>> >>>>>> >>>>> >>>> >>> >> >

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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

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ChimeraX-users December 2021