- ChimeraX-users - RBVI Mailing Lists

sequential coloring of a range of residues
by Daniel Larsson 17 Nov '20

17 Nov '20

Hi, I have trouble coloring only a narrow range of residues (1-10) in one chain (P) of one model (#18). I've tried a few options: color sequential #18/P:1-10 This colors the entire chain P in rainbow colors (equivalent to atom selection #18/P). color sequential #18:1-10/P This colors _all_ residues of all chains in model #18 -- except of one chain which lacks residues 1-10. I also tried with the "rainbow" synonym. When this failed, I tried coloring according to the residue number: color byattribute r:number #18/P:1-10 This throws an error "Unknown/unregistered Residue attribute number", although number should be an attribute of residues according to this page: https://www.cgl.ucsf.edu/chimerax/docs/user/attributes.html#residue Am I doing something wrong? Is this feature not implemented yet? Is there a work-around? Regards, Daniel 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

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Command development
by Eric Pettersen 17 Nov '20

17 Nov '20

For any developers that will be implementing their own commands, we have put up a page about the considerations to think about when deciding on the command name and syntax, here: Command Style Guide — ChimeraX 1.2 documentation <https://www.cgl.ucsf.edu/chimerax/docs/devel/command_style.html> --Eric Eric Pettersen UCSF Computer Graphics Lab

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Atom specifier of manually selected group
by André Graça 17 Nov '20

17 Nov '20

Hi, I was wondering if there is any command that allows to list the atom specifiers for manually selected atoms using the ctrl drag and drop method. If there is one, I did not manage to frame my question properly to find it in the documentation, and I would appreciate some guidance. Thank you, André Graça

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Default movie image directory
by Daniel Asarnow 15 Nov '20

15 Nov '20

Hi, What is the default image directory when rendering on a movie on OS X? ChimeraX crashed while I was rendering (due to running out of space) and it seems like the images are taking up a lot of space somewhere. Thanks, -da

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[new-map-options] Error when using the "subregion" option
by Arthur Ecoffet 13 Nov '20

13 Nov '20

Dear ChimeraX developers, When using the "subregion" option for different map-related functions (volume morph, volume copy) I encountered the following error : *ValueError: could not broadcast input array from shape (150,150,150) into shape (151,151,151)File "C:\Program Files\ChimeraX 1.1\bin\lib\site-packages\chimerax\map\volume.py", line 982, in writable_copy*g.array*[:,:,:] = self.region_matrix(r) *If you want to reproduce the error, I worked on EMDB22000 and I typed in the console : *volume copy #1 subregion 150,150,150,300,300,300 *alternatively *volume morph #1 #2 subregion 150,150,150,300,300,300 * raises the same error. I tried on two versions of ChimeraX (including the last stable from September) and got the same error twice. Would you have any idea how to solve this? Thanks very much, Best, Arthur

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ChimeraX
by Reed, Scott 13 Nov '20

13 Nov '20

Helo, I am interested in getting a copy of the ChimeraX GitHub repository. I have some python code running on chimera that I would like to update to ChimeraX. Thanks, Scott Scott Reed scott.reed(a)ucdenver.edu<mailto:scott.reed@ucdenver.edu> https://ucdenver.zoom.us/j/3152346473

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Selecting a webcam
by Lewandowski, Jozef 13 Nov '20

13 Nov '20

Hi, If I have multiple webcams installed on my laptop how would I select a specific webcam to use with the webcam command? Thanks, Józef

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Clipping Map | Slices in Plane Flattening to white
by Anderson, Jacob 13 Nov '20

13 Nov '20

Dear ChimeraX Developers and Users, When I slice a colored map (not model), the portion of the map cut by the plane are flattened to white. Is there a way to make the section cut by the plane the same color as the map at that location? I include an example here. Ideally, we would like for these white areas to be the orange color of the map here. And in the bottom right, pink. [cid:21ec6d86-961b-4d86-81c4-c183a5da3447] ~jacob

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change color for map slices
by Gui, Miao 13 Nov '20

13 Nov '20

Dear chimeraX team, I have some issues when coloring a cryo-EM map. I firstly colored a map gray, then fitted the models in the map and colored the map by zone. I'd like to generate a cross-section slice, but the slice color is always white. Please see the attached image for example, the green surface color is good, but the slice is white. Is there a feature I could use to cap the slices with colors? Thanks. Best wishes, Miao

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Re: [chimerax-users] Help please on how to create a homodimer with different chain IDs using sym command
by Elaine Meng 10 Nov '20

10 Nov '20

Dear Scott, That's great! We like to hear that ChimeraX is used in teaching. To get the dimer, I guess you used open 2zhg sym #1 assembly 1 (since "sym #1" merely reports the assemblies available and does not add the other half). Then, the first half is model #1 containing chains A,B and the second half is model #2 also containing chains A,B. You can see you have two models in the "Models" panel on the right. Thus you can refer to the two A chains separately in the command line as #1/A and #2/A, or the entire models as #1 and #2. Command-line specification: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/atomspec.html> An alternative is to fetch the biounit directly, e.g. open 2zhg from pdbe_bio maxassemblies 1 In that case the DNA chains are A and AA and the protein ones are B and BA. You can see this information in the Log when the file is opened. For explanation of fetching and its options: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#fetch> Unless including private data, it's better to send questions to chimerax-users(a)cgl.ucsf.edu (CC'd here) rather than to me personally... then others may benefit, and the messages are kept in a searchable archive. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Nov 10, 2020, at 9:43 AM, Scott White <S.A.WHITE(a)bham.ac.uk> wrote: > > Dear Elaine, > > I am using ChimeraX for teaching. I want to be able to instruct how to create a homodimer, but to manipulate the separate chains, eg colour them differently. > > example: > open 2zhg (asu, one half of a homodimer) > sym #1 (create the other half) > > but both polypeptide chains are labelled Chain A. If I select "sel \a" I get the whole model. If I use right-mouse-button select by clicking, I get the atom in both chains selected. > > How can I manipulate the two polypeptide chains independently? I've tried playing with the various sym options, but I can't get that to work. I have tried using "split" command, but that splits the polypeptide and DNA chains into separate submodels, as expected. It won't split the two chains A into a A and C, for example. > > Any guidance please? > > I know I could save the file and use a file editor such as vi, but this is a class for students and I was hoping to do it all by ChimeraX. > > I'm working with ChimeraX version 1.0 > > thanks for your help, > Scott

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Re: [chimerax-users] Assistance: ChimeraX save scene
by Guillaume Gaullier 10 Nov '20

10 Nov '20

Priyanka, Sorry, but I don’t know the answer to your question off the top of my head, and I won’t have time to figure it out this week. As I already recommended, please email the list chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> (copied to this email) and not me (or anybody else) individually: you will get answers faster this way, because the people who develop ChimeraX monitor this mailing-list and are really good at answering questions; it is also more useful for everybody, since questions and answers sent to the list get archived and become searchable on the list’s website. I hope somebody can help you solve your problem soon. Good luck. Guillaume > On 10 Nov 2020, at 04:36, Priyanka Abeyrathne <pabeyrat(a)gmail.com> wrote: > > Hi Guillaume, > > I used the "view name myview" and "view myview" to save the scene in ChimeraX. It worked only one time as scene saved as ---.cxs file. I tried the scene command again but it didn't work. Any suggestions? > > Thanks a lot. > Priyanka > > On Mon, Oct 12, 2020 at 3:41 AM Guillaume Gaullier <guillaume(a)gaullier.org <mailto:guillaume@gaullier.org>> wrote: > Hi Priyanka, > > If what you need is a command that can restore the camera’s position to a previously saved state after you moved it, then this should be helpful: > > 1. set the scene the way you want it > 2. run command "view name myview" ("myview" can be any name); what this does is assign a name to the current view (camera settings) > 3. rotate or translate, move around, etc. > 4. run command "view myview", which should reset the camera settings to what they were when you did step 2 above > > I believe named views are saved with the session, so you should be able to use them even after you save and close, then reopen your .cxs file. > > You will find more details in the documentation, with command "help view". Also here: https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#name <https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#name> > > I hope this helps, > > Guillaume > > >> On 11 Oct 2020, at 22:10, Priyanka Abeyrathne <pabeyrat(a)gmail.com <mailto:pabeyrat@gmail.com>> wrote: >> >> Hi All, >> >> Is there a save scene command in ChimeraX? >> >> Thanks, >> Priyanka >> _______________________________________________ >> 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> >

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Assistance: scene
by Priyanka Abeyrathne 10 Nov '20

10 Nov '20

Dear All, Is there a save scene command in ChimeraX? Thanks, Priyanka

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right mouse modes on home tab
by Anthony James Schaefer 06 Nov '20

06 Nov '20

Hello, Would it be possible to allow certain right mouse mode buttons to be added to the "Home" tab on the toolbar, like you can do with other buttons? Thanks, Tony

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Question about ChimeraX
by Diego Fernando Leon Vargas 06 Nov '20

06 Nov '20

Greetings, Hope that you're doing well. Currently, I'm using dock6 to develop some experiments as you understand this software needs Chimera as visualizator, however, I was tried to create a surface for a specific protein and this software generated an issue because my protein exceed the size, so I read the possible solutions and one of them is using ChimeraX, nevertheless, I downloaded ChimeraX and I was able to create the surface, however, I didn't find an option to save this surface and I didn't find and option to create a DMS file. Then I have already read your user guide to ChimeraX but I didn't find information about how to create the DMS file, or how to save the surface information in any format that Chimera would be able to open, because I found a lot of differences between "Structure editing" option in Chimera and ChimeraX, then I'm requesting your help to create the DMS file using ChimeraX or indicanting me a way to save the surface information to use it later using Chimera. Thank you so much for your help. Kind regards, B.Sc Diego Fernando León Vargas, Ph.D (c) -- Cordialmente, *Q.F Diego Fernando León Vargas* Estudiante - Doctorado en ciencias farmacéuticas Grupo de estudios en síntesis y aplicaciones de compuestos heterocíclicos - (GESACH) Facultad de Ciencias Universidad Nacional de Colombia Sede Bogotá -- *Aviso legal:* El contenido de este mensaje y los archivos adjuntos son confidenciales y de uso exclusivo de la Universidad Nacional de Colombia. Se encuentran dirigidos sólo para el uso del destinatario al cual van enviados. La reproducción, lectura y/o copia se encuentran prohibidas a cualquier persona diferente a este y puede ser ilegal. Si usted lo ha recibido por error, infórmenos y elimínelo de su correo. Los Datos Personales serán tratados conforme a la Ley 1581 de 2012 y a nuestra Política de Datos Personales que podrá consultar en la página web www.unal.edu.co <http://www.unal.edu.co/>.* *Las opiniones, informaciones, conclusiones y cualquier otro tipo de dato contenido en este correo electrónico, no relacionados con la actividad de la Universidad Nacional de Colombia, se entenderá como personales y de ninguna manera son avaladas por la Universidad.

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Add documentation to Bundle Sample Code
by Daniel Esteban Palma Igor 05 Nov '20

05 Nov '20

Hi, I have encountered very useful the Bundle Sample Code ( https://www.cgl.ucsf.edu/chimerax/docs/devel/writing_bundles.html) as a reminder of how to do a bundle, the only thing that I would like being added to it is an example documentation. Regards, Daniel Palma Igor

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Assistance
by Priyanka Abeyrathne 03 Nov '20

03 Nov '20

Hi ChimeraX developers, Could someone let me know after the superposition of the cryo-EM map in PDB, what is the command to see PDB through the cryo-EM map densities (how to make cryo-EM map transparent without changing domain color in the cryo-EM map to see the PDB)? Thank you. Kind regards, Priyanka

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New icosahedral lattices relevant for viruses
by Tom Goddard 30 Oct '20

30 Oct '20

Hi Colin, Toni, I added your new icosahedral virus lattices to the ChimeraX hkcage command using your GitHub code. I changed your "alpha" parameter that chooses the lattice type from a number (you used 1-8) to instead a string that can be one of standard, standard-dual, rhomb, rhomb-dual, trihex, trihex-dual, snub, snub-dual. When the hkcage command is used with any of your lattices it logs a message so the user knows to cite your publication. Thanks for contributing this new feature! Tom > On Oct 30, 2020, at 12:04 PM, Colin Brown <colintravisbrown(a)gmail.com> wrote: > > Hi Tom, > > The repository is now public. Let me know if you’d like to be added as a collaborator as we continue revising the bundle. > > Thank you, > Colin Brown > From: Tom Goddard <goddard(a)sonic.net> > Sent: Friday, October 30, 2020 10:46:39 AM > To: Antoni Luque Santolaria <aluque(a)sdsu.edu> > Cc: chimera-dev(a)cgl.ucsf.edu <chimera-dev(a)cgl.ucsf.edu>; Colin Brown <colintravisbrown(a)gmail.com> > Subject: Re: [chimera-dev] question: development of a new icosahedral tool to include new lattices relevant for viruses > > Hi Toni, > > Thanks! I would like to put your improved hkcage command into ChimeraX. The github link to the hktest bundle gives a 404 error "not found" in the web browser. Maybe your repository is private? If your source code is clean and maintainable I can just put it in ChimeraX, no need for a meeting. I do not think I should be a co-author as I have contributed very little. > > Tom > > >> On Oct 30, 2020, at 6:38 AM, Antoni Luque Santolaria <aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>> wrote: >> >> Dear Tom, >> >> Here are some updates and questions regarding the new hkcage bundle: >> >> 1. The new bundle now generates the 8 icosahedral lattices (hexagonal, trihexagonal, snub hexagonal, and rhombitrihexagonal), including regular and dual as published in Tawrock and Luque, 2019. Our next step is to publish the method, for example, in PeerJ Computer Science. We based our approach on your hkcage tool. Since the method underlying that tool was not published on a peer-reviewed journal, we would like you to be a co-author in the manuscript. Would you be interested in being a co-author? >> >> 2. As we polish the algorithm and the bundle's options for publication, we would like to incorporate changes that you consider adequate so the new hkcage tool can be integrated as a native tool in Chimera X in the near future. If this sounds good to you, we could set up a meeting to show you how the tool works and receive feedback from you about options that you consider essential for Chimera X. What do you think? >> >> 3. The current version of the bundle is available on GitHub: https://github.com/colintravisbrown/hktest <https://github.com/colintravisbrown/hktest>. The lattices are controlled by the new parameter alpha, which takes values from 1 to 8. We have used the tool to generate figures for research talks and a research manuscript, which is currently under review. In this google drive folder, you can see some of the images and movies (files named chimera_*): >> >> 4. Our project is funded by the National Science Foundation. Integrating our new tool in Chimera X is one of our Broader Impact goals. Accomplishing this task will help us secure additional funding to develop more computational methods for Chimera X and the scientific community. Your support on this end is greatly appreciated. >> >> Let me know if you have any questions. >> >> Thanks for your time, >> Toni >> >> On Fri, Jun 26, 2020 at 1:30 PM Antoni Luque Santolaria <aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>> wrote: >> Great, thanks for the info! >> >> On Fri, Jun 26, 2020 at 9:38 AM Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> Hi Toni, >> >> Ok, plan sounds good. >> >> Regarding the coloring, it is usually easy to do when you have an atomic model of the asymmetric unit, you just color each chain as needed. That requires no additional capabilities in Chimera / ChimeraX. To generate the icosahedral layout from the asymmetric unit (1/60 of capsid) use the sym command. To color a cryoEM map the easiest approach is to use the "color zone" capability to color the map according to the atomic model. It is only when you don't have an atomic model for the map that the coloring gets tricky. That is a rare case since usually the first thing that is done with these maps is to fit an atomic model. That herpes simplex virus image I sent was one of those rare cases, the researchers were studying the virus portal and did not include atomic models in their publication. So developing easier coloring may not be needed. >> >> Tom >> >> >>> On Jun 25, 2020, at 6:06 PM, Antoni Luque Santolaria <aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>> wrote: >>> >>> Thanks, Tom. >>> >>> 1) The user interface will not be essential for the research that we'll be carrying out in the short term, but it's something that I think it would be beneficial in the longer run. Whenever you have a chance to port the interface from Chimera to Chimera X let us know, and we'll adapt it for the extended hkcage. In the meantime, we'll focus on extending the hkcage tool to work through the command line. >>> >>> 2) Coloring the proteins in relation to hkcage as in the example that you shared would be ideal. In fact, for herpes, the trihexagonal lattice would show trimers that are missing in the color scheme of the image that you shared. Our initial goal is to focus on viruses deposited in viperdb because they have associated pdb files, but we would also like to include some cryo-em capsids in the analysis because there are many more capsid architectures that must to be reanalyzed. We'll follow the protocol that is described in the link that you shared with us. >>> >>> Best, >>> Toni >>> >>> On Thu, Jun 25, 2020 at 9:32 AM Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>> Hi Toni, >>> >>> That all sounds good. Yes the link you found is our svn source code for cages.py. Sorry, I accidentally gave you the https link which takes a password and allows checking in changes to the code. >>> >>> The additional options to the hkcage command should be no trouble. It will be pretty obvious how to add them in ChimeraX. In Chimera the code may be harder to fathom, but Colin can ask when stuck on anything. >>> >>> The user interface panel is the most work of what you describe. The current Icosahedron Surface tool in Chimera does not offer the hkcage options, just a plain icosahedron. The hkcage command was developed after that user interface and never got incorporated in. For that user interface window Chimera and ChimeraX will be completely different because Chimera uses the Tk window toolkit while ChimeraX uses the Qt window toolkit. I suggest giving priority to the ChimeraX version of that tool, although the plain icosahedron user interface has not been ported to ChimeraX yet. Possibly I can port it to ChimeraX making all the Tk to Qt changes as a starting point for Colin. Probably I would not have time to do that until mid-July. The Chimera icosahedron surface tool has a subdivision parameter that divides the facets into smaller triangles. The current hkcage does not support that and some extra code would be needed to compute such subdivisions of the hexagons, pentagons, .... >>> >>> It may also be interesting to think about how to color electron microscopy maps to show the virus capsomere arrangement, for example as in this image >>> >>> https://www.cgl.ucsf.edu/chimera/ImageGallery/entries/herpes/herpes.html <https://www.cgl.ucsf.edu/chimera/ImageGallery/entries/herpes/herpes.html> >>> <emd1307.jpg> >>> ChimeraX hkcage docs >>> >>> https://www.cgl.ucsf.edu/chimerax/docs/user/commands/hkcage.html <https://www.cgl.ucsf.edu/chimerax/docs/user/commands/hkcage.html> >>> >>> Chimera hkcage docs >>> >>> https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/hkcage.html <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/hkcage.html> >>> >>> Chimera icosahedron surface docs >>> >>> https://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/icosahedron/icosa… <https://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/icosahedron/icosa…> >>> >>> Tom >>> >>> >>>> On Jun 25, 2020, at 9:02 AM, Antoni Luque Santolaria <aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>> wrote: >>>> >>>> Hi Tom, >>>> >>>> 1. Thank you for the quick response and clear instructions. I wasn't aware of ChimeraX. I just installed it, and it looks fantastic. >>>> >>>> 2. Colin Brown (in CC) is a master student in the lab who will be leading the efforts to develop the new icosahedral tool over the summer. He will contact you if we have any questions during the development process. >>>> >>>> 3. I wasn't able to access the second link that you shared with us. It requires a username and password. But I found the cages.py in this other link: http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/contrib/IcosahedralCag… <http://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/contrib/IcosahedralCag…> Is it the same code? >>>> >>>> 4. The extension that we have in mind would include an option, as you suggest, to identify the lattice (h, t, s, r,...), an option to indicate if the construction uses the regular (hexagons, pentagons) or dual (single tile) blocks, and a third parameter for lattices that have a degree of freedom (see for example Figure 5a in Twarock and Luque, 2019). We would also like to add a panel to control the options manually like in the icosahedron tool. The goal of this gui panel would be to facilitate users to modify the radius, sphere factor, and other options on the fly to obtain a good visual agreement with the viral structure or macromolecular complex of study. Let us know if this would be reasonable. >>>> >>>> Best, >>>> Toni >>>> >>>> On Wed, Jun 24, 2020 at 2:30 PM Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>>> Hi Toni, >>>> >>>> Neat! I wrote the hkcage code and I think adding your 3 additional series t,s,r to that command would be the way for researchers to get the most use out of it. It could simply be adding one more option to that command that specifies the series. The code that would be needed is Python that computes the vertex coordinates, a triangulation (a list of 3-tuples of vertex indices), and an edge mask that says which of the triangle edges should be hidden (one integer per triangle with 3-bits 0x1, 0x2, 0x4 indicating if the triangle edge should be shown). I could incorporate your code into the Chimera and ChimeraX distributions and we would credit you cite your paper in the documentation. I think it would be quite easy for you to simply modify the cage.py code in your Chimera or ChimeraX distribution, do all the testing, write a bit of documentation describing the new option -- send that to me and I will get it into the daily builds and subsequent releases. >>>> >>>> ChimeraX is the successor of Chimera and ChimeraX 1.0 was just released. Most researchers are still using Chimera instead of ChimeraX but we expect that to transition over the next few years, so I would suggest making your addition to the ChimeraX code. But you can make the additions to ChimeraX or Chimera and I can move it to the other if you like, the hkcage code for the two is nearly identical. ChimeraX uses Python 3 while Chimera uses Python 2. >>>> >>>> https://www.rbvi.ucsf.edu/trac/ChimeraX/browser/src/bundles/hkcage/src/cage… <https://www.rbvi.ucsf.edu/trac/ChimeraX/browser/src/bundles/hkcage/src/cage…> >>>> >>>> https://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/IcosahedralCage/… <https://plato.cgl.ucsf.edu/trac/chimera/browser/trunk/libs/IcosahedralCage/…> >>>> >>>> Tom >>>> >>>> >>>>> On Jun 24, 2020, at 8:49 AM, Antoni Luque Santolaria <aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>> wrote: >>>>> >>>>> Dear Chimera development team, >>>>> >>>>> My lab is interested in developing (or extending) a new version of the hkcage command in cages.py to include the different icosahedral lattices that have been recently discovered and have important implications for viral structures (see Twarock and Luque, Nature Communications, 2019). We would like to receive advice on what would be the best approach to help integrate the tool to be used and shared with the Chimera community. Would it be better to extend hkcage? Generate a new function? Integrate the function in cages.py? Generate a different python script? >>>>> >>>>> My lab (https://www.luquelab.com/ <https://www.luquelab.com/>) is part of the Viral Information Institute at San Diego State University (https://viralization.org/ <https://viralization.org/>) and recently discovered, in collaboration with Prof. Reidun Twarock (The University of York), a new set of icosahedral lattices that describe previously uncharacterized viral capsid structures (https://www.nature.com/articles/s41467-019-12367-3 <https://www.nature.com/articles/s41467-019-12367-3>). My lab's goal is to develop a tool in Chimera that reflects these new geometries and helps us analyze viral capsids and other complexes with icosahedral symmetry. We would also like to facilitate the scientific community to use this tool in Chimera. This project will be developed as part of an NSF award. >>>>> >>>>> Please let us know the best way to proceed. >>>>> >>>>> Thanks, >>>>> Toni >>>>> >>>>> >>>>> -- >>>>> Antoni Luque, PhD >>>>> http://luquelab.com <http://luquelab.com/> >>>>> Assistant Professor >>>>> Department of Mathematics and Statistics >>>>> Viral Information Institute >>>>> San Diego State University >>>>> >>>>> Office: GMCS 514 >>>>> Phone: 619 594 7244 >>>>> email: aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>_______________________________________________ >>>>> Chimera-dev mailing list >>>>> Chimera-dev(a)cgl.ucsf.edu <mailto:Chimera-dev@cgl.ucsf.edu> >>>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-dev <https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-dev> >>>> >>>> >>>> >>>> -- >>>> Antoni Luque, PhD >>>> http://luquelab.com <http://luquelab.com/> >>>> Assistant Professor >>>> Department of Mathematics and Statistics >>>> Viral Information Institute >>>> San Diego State University >>>> >>>> Office: GMCS 514 >>>> Phone: 619 594 7244 >>>> email: aluque(a)sdsu.edu <mailto:aluque@sdsu.edu> >>> >>> >>> -- >>> Antoni Luque, PhD >>> http://luquelab.com <http://luquelab.com/> >>> Assistant Professor >>> Department of Mathematics and Statistics >>> Viral Information Institute >>> San Diego State University >>> >>> Office: GMCS 514 >>> Phone: 619 594 7244 >>> email: aluque(a)sdsu.edu <mailto:aluque@sdsu.edu> >> >> >> -- >> Antoni Luque, PhD >> http://luquelab.com <http://luquelab.com/> >> Assistant Professor >> Department of Mathematics and Statistics >> Viral Information Institute >> San Diego State University >> >> Office: GMCS 514 >> Phone: 619 594 7244 >> email: aluque(a)sdsu.edu <mailto:aluque@sdsu.edu> >> >> -- >> Antoni Luque, PhD >> http://luquelab.com <http://luquelab.com/> >> Assistant Professor >> Department of Mathematics and Statistics >> Viral Information Institute >> San Diego State University >> >> Office: GMCS 514 >> Phone: 619 594 7244 >> email: aluque(a)sdsu.edu <mailto:aluque@sdsu.edu>

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Request for technical clarification on your software to enhance for 3D Visualization
by rameshsj＠ideasahead.in 30 Oct '20

30 Oct '20

Hi, Greetings from Ideas Ahead AV Solutions Pvt. Ltd. We are working on a project to provide a solution for 3D Visualization on a CAVE environment to one of our customer in India who are working on molecular structure and Genomics. We have few queries w.r.t to the functionality of your software. Hence kindly request you to please clarify on the same for us to proceed further. 1. Does your software files supports 3D stereoscopic visualization and the CAVE environment (multiple projection system)? 2. Please let us know what are the minimum hardware specification that is required along with the graphics card to run your software models? 3. Does your software support ART Tracking environment? 4. For visualization does the software needs TechViz 3D Real Time Visualization software or can it run independently on the cable? ____________________________________________________________________________ __________________________________________ Ideas Ahead AV Solutions Pvt. Ltd. the India's leading Audio Visual systems integrator and the right technical Solution provider along with technical support & service. The Ideas Ahead team has an unrivalled knowledge of providing turn-key solutions for VR/AR/MR, Visual Simulation, 3D theatre & Auditorium, audio visual technology. Ideas Ahead specifies designs, installs, integrates, maintains and operates complex audio visual systems for Corporates, OEMs, Defence labs, Educational institutions, Department of Space and Public sector Organizations in India. We have been an established and popular company with an excellent track record for the best customer satisfaction. We have never compromised on the quality and the services provided to the customer. Please find the business areas of Ideas Ahead is mentioned below. Business Verticals: * Virtual Reality & 3D Visualization with CAVE * Audio-Visual & Controls * Visual Simulation in Aerospace, Military & Marine Engineering * 3D theatre & Auditorium * Customer Experience Centers * Services & AMCs ____________________________________________________________________________ _______________________________________________ Your assistance would definitely help us to understand the software better for further projects and contribute back to the ecosystem. Looking forward to your kind clarifications on the requested queries. Thanks, With Best Regards, S J Ramesh Kumar I General Manager - Key Accounts Ideas Ahead AV Solutions Pvt. Ltd. #436, 9th Main, HRBR Layout Kalyan Nagar 1st Stage, Bangalore - 560 043. India (M)+91 81979 66677 / (Off) +91 80 4098 0201/202/203 Skype id: rameshsj Website: www.ideasahead.in <http://www.ideasahead.in/> "Ideas Ahead India's leading Audio Visual Systems Integrator & Service Provider excels at complex requiring converged AV & IT Solutions" <https://tc3.shftrk.com/e/3k5GdZEo0oPD6PEm/KY5nl8znAEr8bNg1/9GO6XdBNgPedZQM0 >

2 2

Deleting unmodelled termini
by mailman-bounces＠cgl.ucsf.edu 29 Oct '20

29 Oct '20

From: "Moradkhan, Tiglath A" <tmoradkhan(a)csus.edu <mailto:tmoradkhan@csus.edu>> Subject: Deleting unmodelled termini Date: October 29, 2020 at 4:48:14 PM PDT Hi I've read the delete command documentation to delete unmodelled termini and rerun Modeller, but I'm having a hard time trying to delete the C-terminal end of the models. Say that the first time Modeller wasn't able to model residues 1-67 and 209-267 because these regions don't align with the template structures. Here is the command (all the returned models are labeled as 3.1-3.4) delete #3/A-B: 1-67,209-267 Is this right? I also tried deleting these residues before running Modeller with no success. I'll be very glad for some help. Thanks Tiglath

2 1

Set atom coordinates by command?
by Jeschke Gunnar 29 Oct '20

29 Oct '20

Hi all, is there a way to set atom coordinates by a command? setattr spec atoms coord value appears to accept only one double argument and sets x, y, and z to this number. Neither space-separated nor comma-separate lists of three values appear to work. Kind regards Gunnar --- Prof. Dr. Gunnar Jeschke ETH Zurich Department of Chemistry and Applied Biosciences Vladimir-Prelog-Weg 2 CH-8093 Zurich Switzerland www.epr.ethz.ch

4 6

Worms?
by Boris Steipe 28 Oct '20

28 Oct '20

Worm plots is one of the still missing features. I probably have the following options (though I haven't actually tried any): - compute my own spline and place a dense string of spheres - compute my own spline and place alternating spheres and cones - place pseudoatoms and compute a surface with a small probe radius - wait until Chimera's worm plot arrives in ChimeraX. Or is there a better way? Thanks! Boris

2 2

Set different colors for each letter like in chimera
by Siyu Chen 28 Oct '20

28 Oct '20

Dear chimerax developers, I was trying to color my labels in chimerax using commands, but it will be too tedious for me to create different labels for each letters, color them differently then align them by fine-tuning the x/y positions. I remember in chimera I was able to call out an window and within that, I can conveniently edit my texts and colors, and save it as a label file. Does chimerax still offer the similar function? Or if there is any equivalent way to achieve that easily? Thanks a lot for your help! Best, Siyu

3 3

Using ChimeraX Modeller interface
by Moradkhan, Tiglath A 26 Oct '20

26 Oct '20

Hi My name is Tiglath and I'm trying to use ChimerX Modeller interface to build a dimer model of a protein I'm currently studying. I first tried to run a BLASP search to find templates but it seems that in ChimeraX, this works differently than in Chimera. In the user guide it says that if the query is a sequence whose structure hasn't been determined, then it's not necessary to specify particular chains. However, when I try running the BLAST search it doesn't do anything. It seems that it is necessary to specify a chain number. But how is this possible if I don't know the template for the target sequence? Am I missing something? Also, I'm a little bit unsure how the Modeller interface works for building dimers. I would be very glad for your help. Thank you Tiglath

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Markers from CMM
by Scott, Brandon L. 26 Oct '20

26 Oct '20

Hello all, When loading markers from a cmm file (example attached), is there a way to specify which submodel the marker goes to rather than it creating a new id? I've added the id_string to the cmm file when I created a new one which is the desired model. I hacked the following, which works, but there are hundreds of tracks so I would like to come up with an automated (and proper) way to do this. perframe "rename #2.$1 track_1 id #1.$2.2;" ranges 1,113 ranges 4,116 perframe "rename #2.$1 track_2 id #1.$2.3;" ranges 114,259 ranges 5,150 Brandon Scott, PhD CZI Imaging Scientist, Research Assistant Professor Nanoscience & Nanoengineering South Dakota Mines 501 E. Saint Joseph St., Rapid City, SD 57701 724.510.1253 | Brandon.Scott(a)sdsmt.edu<mailto:Brandon.Scott@sdsmt.edu> [South Dakota Mines]<https://www.sdsmt.edu/> [South Dakota Mines on Facebook]<https://www.facebook.com/SouthDakotaMines/>[South Dakota Mines on Instagram]<https://www.instagram.com/southdakotamines/>[South Dakota Mines on Twitter]<https://twitter.com/sdsmt>[South Dakota Mines on Snapchat]<https://www.snapchat.com/add/sdsmt>

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Re: [chimerax-users] ISOLDE on Chimerax on centos8.0
by chimera-users-owner＠cgl.ucsf.edu 23 Oct '20

23 Oct '20

Hi I have just recently installed Chimerax 1.1 on my centOS 8.0 workstation and am trying to install the ISOLDE bundle thru Toolshed but I get the message "no download available for Cimerax 1.1 on Linux." how do I get around this problem Cheers Shabir Najmudin

4 3

Re: [chimerax-users] ChimeraX hardware recommendations
by Tom Goddard 21 Oct '20

21 Oct '20

Hi Shaun, Apple will keep OpenGL graphics working well into the future. They switched to using their proprietary Metal graphics to run the macOS window system about 4 years ago, and deprecated OpenGL use, but that just means they aren't going to improve their OpenGL. Mac OpenGL drivers tend to crash when lots of graphics memory is used. We are considering using Vulkan instead of OpenGL maybe in a few years. Vulkan is an open standard and has been layered on top of Metal (called MoltenVK) and has native drivers on Windows and Linux. Also I have been testing Chimera and ChimeraX on the next macOS, called Big Sur, likely coming out in the next month. Both are working on Big Sur beta 10 released a week ago, although you need ChimeraX 1.1.1. We had to fix ChimeraX 1.1 on Big Sur because Apple changed how software finds the OpenGL library. Tom > On Oct 21, 2020, at 10:40 AM, Shaun Rawson <rawson(a)hkl.hms.harvard.edu> wrote: > > No worries, thanks for the response. As an aside to the initial question, are you expecting any issues with OpenGL for ChimeraX on Macs now that they are depreciating and pushing metal instead? > > Shaun > > On Wed, Oct 21, 2020 at 1:31 PM Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: > Oops, sorry for misspelling your name. > > Tom > > >> On Oct 21, 2020, at 10:30 AM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Shawn, >> >> You are right that a MacBook with i5 CPU and 16 GB memory and Intel graphics will work fine for ChimeraX including making movies. For large molecules, for example ribosome structures with several hundred thousands atoms, or large cryoEM maps, for example 512 x 512 x 512 and up you could benefit from faster AMD or Nvidia laptop graphics (MacBook Pro), and 32 GB of memory. Another thing to consider is to keep data and ChimeraX on an SSD drive, not a spinning drive. Today's SSD drives are 30 times faster reading data than spinning drives. All Mac laptops only come with SSD drives I believe, but it is good to have enough SSD drive space that your data (like lots of cryoEM maps) does not have to reside on an external drive. Usually 512 GB SSD will do, but again if you work with lots of large data 1 TB SSD could be helpful. >> >> Sorry our ChimeraX web site is unexpectedly down this morning due to some server upgrade issue. Should be back online later today. >> >> Tom >> >> >>> On Oct 21, 2020, at 7:50 AM, Shaun Rawson <rawson(a)hkl.hms.harvard.edu <mailto:rawson@hkl.hms.harvard.edu>> wrote: >>> >>> Hi Tom, >>> >>> Just a quick question on any hardware recommendations for running ChimeraX (primarily macbook based). We have a user who is particularly interested in generating animations in ChimeraX so I was wondering if you have any specific min/recommended specs for various functionality. >>> >>> It seems to me like the standard macbook config (i5, 16GB RAM, intel graphics) should be fine for day to day operations but maybe they would need to swap to a more powerful linux workstation for the heavy lifting. >>> >>> Apologies if this is available online - currently https://www.cgl.ucsf.edu/chimerax/ <https://www.cgl.ucsf.edu/chimerax/> gives a 403 error for me. >>> >>> Thanks, >>> >>> Shaun >> >

1 0

Re: [chimerax-users] ChimeraX hardware recommendations
by Tom Goddard 21 Oct '20

21 Oct '20

Hi Shawn, You are right that a MacBook with i5 CPU and 16 GB memory and Intel graphics will work fine for ChimeraX including making movies. For large molecules, for example ribosome structures with several hundred thousands atoms, or large cryoEM maps, for example 512 x 512 x 512 and up you could benefit from faster AMD or Nvidia laptop graphics (MacBook Pro), and 32 GB of memory. Another thing to consider is to keep data and ChimeraX on an SSD drive, not a spinning drive. Today's SSD drives are 30 times faster reading data than spinning drives. All Mac laptops only come with SSD drives I believe, but it is good to have enough SSD drive space that your data (like lots of cryoEM maps) does not have to reside on an external drive. Usually 512 GB SSD will do, but again if you work with lots of large data 1 TB SSD could be helpful. Sorry our ChimeraX web site is unexpectedly down this morning due to some server upgrade issue. Should be back online later today. Tom > On Oct 21, 2020, at 7:50 AM, Shaun Rawson <rawson(a)hkl.hms.harvard.edu> wrote: > > Hi Tom, > > Just a quick question on any hardware recommendations for running ChimeraX (primarily macbook based). We have a user who is particularly interested in generating animations in ChimeraX so I was wondering if you have any specific min/recommended specs for various functionality. > > It seems to me like the standard macbook config (i5, 16GB RAM, intel graphics) should be fine for day to day operations but maybe they would need to swap to a more powerful linux workstation for the heavy lifting. > > Apologies if this is available online - currently https://www.cgl.ucsf.edu/chimerax/ <https://www.cgl.ucsf.edu/chimerax/> gives a 403 error for me. > > Thanks, > > Shaun

1 0

(no subject)
by Kazan Ramy (M.) 20 Oct '20

20 Oct '20

Greetings to all, When opening a new molecule, ChimeraX automatically apply a color to my molecule. I know how to modify the colors, which is very fun especailly using the command line but also very time consuming for multi-chain molecules. I would like to impose a coloring scheme for a model by default, that way everytime I open the model the coloring is the same for the my molecule. I guess one way is to use the function key but this would be limited to a mixumum of twelve molecules and is atom-spec dependent so not very practical. Is there a way to permently save the information, maybe in the pdb file header/footer, or somewhere else? Ramy Kazan PhD Student

2 1

cartoon style atom-spec
by Daniel Asarnow 20 Oct '20

20 Oct '20

Hi, When I use cartoon style with an atom spec, ChimeraX reports "expected a keyword" error. This is the "licorice" example from the documentation, which only works without an atom spec. car style protein modeh default arrows f xsect oval width 1 thick 1 car style #6/H protein modeh default arrows f xsect oval width 1 thick 1 Is my syntax wrong? Thanks, -da

2 2

Access to git repository
by Tomris, I. (Ilhan) 19 Oct '20

19 Oct '20

Dear sir/madam, At the moment I am utitilizing ChimeraX to render 3D images of lightsheet data I have obtained (see attachment of 3D render). It is a pretty nice software package, although there is something I would like to implement into chimerax. A bounding box/outline box with gridpoints on it to indicate the size of the rendered volume, additionally I would also like to implement a scalebar of some sort. Hence I was wondering whether I could get access to the git repository so I could attempt to use the "Outline box" already present and put grid points on it? [cid:ab15abd2-e188-42fa-ae88-eedbeae317dd] Kind regards, Ilhan

2 1

Re: [chimerax-users] Assistance: ChimeraX save scene
by Guillaume Gaullier 19 Oct '20

19 Oct '20

Hi Priyanka, Sorry for this late reply. I am copying the chimerax-users list (if you had sent your last email to the list, somebody else would maybe have answered you earlier; also a good idea to communicate through the list because all emails are archived and that sometimes enables people to find answers to their questions directly by searching the archives). Regarding you question about colors: in ChimeraX, the command "color list" will print in the log a list of colors with their names. Color names made of more than one word are listed twice: spelled with and without a space. I just checked that if you spell color names as they are listed by this command, it works. So, in your case, try spelling it "royalblue" with no space. Regarding your second question, I think this should work, but I am not quite sure what you are trying to do: volume zone #1 nearAtoms sel range 2 newMap true minimalBounds false in which #1 is your main map (so not necessarily #1 in your session, use the correct model number for your map as seen in the model panel) and sel is a selection of the atoms of interest (in your case "/A" for chain A), "range 2" is how many angstroms away from the model atoms you want to perform the map cut-out (I put 2 arbitrarily; try different values and use what you think is best for what you are trying to do), "newMap true" tells it to generate a new object for this map cut-out (it should show up in the model panel after you run the command) and "minimalBounds false" tells it to keep the same box size as your original map (if set to true instead, it will choose the minimal box size that encloses your map cut-out; not sure which one you need, but keeping the same box size should be safe). Once you have this, you can write this map cut-out to a file with the following command: save /path/to/your/new/map.mrc models #2 (replace #2 by the correct object identifier for your new map, as reported in the model panel). I hope this helps, Guillaume > On 16 Oct 2020, at 03:31, Priyanka Abeyrathne <pabeyrat(a)gmail.com> wrote: > > Hi Guillaume, > > Thank you so much for your assistance. I am going to use it soon and if I happened to have questions I will let you know. > > I have two other questions to clarify with you. > > 1. I used the following commands to color the pdb > seq chain /A > Then I highlighted the chain A > color sel blue > > I can see the chain A color is blue. Now ChimeraX has really nice color scheme. I tried to color chain A to royal blue (#4169E1 26,41,88). When I use the above commands > seq chain /A > highlighted the chain A > color sel royal blue > Didn't change the color blue to royal blue. Cod you please assist me how to fix theis? > > 2. pdb of the protein has three chains (A, B and C). I have a cryo-EM structure of the same protein. How can I extract only chain A density from cryo-EM structure. I think I have to use a segment map command. Could you please assist me how to do this in ChimeraX. > > Thank you so much. > Kind regards, > Priyanka > > > > On Mon, Oct 12, 2020 at 3:41 AM Guillaume Gaullier <guillaume(a)gaullier.org <mailto:guillaume@gaullier.org>> wrote: > Hi Priyanka, > > If what you need is a command that can restore the camera’s position to a previously saved state after you moved it, then this should be helpful: > > 1. set the scene the way you want it > 2. run command "view name myview" ("myview" can be any name); what this does is assign a name to the current view (camera settings) > 3. rotate or translate, move around, etc. > 4. run command "view myview", which should reset the camera settings to what they were when you did step 2 above > > I believe named views are saved with the session, so you should be able to use them even after you save and close, then reopen your .cxs file. > > You will find more details in the documentation, with command "help view". Also here: https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#name <https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#name> > > I hope this helps, > > Guillaume > > >> On 11 Oct 2020, at 22:10, Priyanka Abeyrathne <pabeyrat(a)gmail.com <mailto:pabeyrat@gmail.com>> wrote: >> >> Hi All, >> >> Is there a save scene command in ChimeraX? >> >> Thanks, >> Priyanka >> _______________________________________________ >> 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

Set transparency on DNA stubs
by Siyu Chen 16 Oct '20

16 Oct '20

Dear chimerax developers, I am writing to ask about an issue regarding to the transparency of DNA bases. I set the double strand DNA as stubs and colored cyan, and I wanted to set it as transparent (trans 70 tar c). However, it looks like only the DNA backbones become transparent, and the bases are still bright and solid. I even tried to throw in all possible targets into the 'trans' command (acrsbpfl) and got the same looking images. I am just wondering if this is because of the style or color that makes the bases look solid? Also, do you have other suggestions to get around this issue? Thanks in advance for your time and help! Best, Siyu Chen

2 1

Chnage Chain IDs
by Kazan Ramy (M.) 13 Oct '20

13 Oct '20

Greetings to all, In UCSF Chimera tools, there's an option to change chains ID/names. Unfortunately, I can't save my model under a cif format. While in Chimera X , I can save a model under a cif format but can't change the name of my chains, or at least I'm not able to find the command for that. My main goal is to have my model under a cif format with my new naming system, any idea on how I can solve this problem? Ramy Kazan PhD Student

2 2

Assistance: ChimeraX save scene
by Priyanka Abeyrathne 12 Oct '20

12 Oct '20

Hi All, Is there a save scene command in ChimeraX? Thanks, Priyanka

3 3

Resources to get started with toolshed development
by Florian Wernert 12 Oct '20

12 Oct '20

Hi there, I'm looking forward to integrate a processing algorithm I coded into a toolshed for ChimeraX. Are there any available resources in order to get started with plugin/toolshed development for ChimeraX ? Thanks, Florian Wernert

2 1

Measure Motion / Blob Detection
by Scott, Brandon L. 09 Oct '20

09 Oct '20

Hello all, I had two questions: 1) I see there is now the option in measure area to ignore dusted objects, is it possible to have this feature in the measure motion as well? 2) For measure and mark blobs, Is there any way to use the output of the measure motion function to link the blobs since the triangle number changes in each frame, but following measure motion we know where it goes in the next frame. Thanks, Brandon Scott, PhD CZI Imaging Scientist, Research Assistant Professor Nanoscience & Nanoengineering South Dakota Mines 501 E. Saint Joseph St., Rapid City, SD 57701 724.510.1253 | Brandon.Scott(a)sdsmt.edu<mailto:Brandon.Scott@sdsmt.edu> [South Dakota Mines]<https://www.sdsmt.edu/> [South Dakota Mines on Facebook]<https://www.facebook.com/SouthDakotaMines/>[South Dakota Mines on Instagram]<https://www.instagram.com/southdakotamines/>[South Dakota Mines on Twitter]<https://twitter.com/sdsmt>[South Dakota Mines on Snapchat]<https://www.snapchat.com/add/sdsmt>

2 4

Option Include non-water HETATM in Modeller Comparative
by Marta Martinez 09 Oct '20

09 Oct '20

Hi all, I am running a very simple example in Modeller Comparative (a small alignment including the template structure and the target sequence to model). Since the template harbors a HEME group, I decided to select the Advanced option "Include non-water molecules HETATM residues from template". However, no one of the retrieved models contains the HEME group. Does anyone know what could be happening? Thanks in advance: MARTA -- Marta Martinez Gonzalez Biocomputing Unit (Lab B13) National Center for Biotechnology-CSIC Darwin, 3. Campus de la Universidad Autonoma de Madrid 28049 Madrid. Spain Tel:+34 915854510 Fax:+34 913720112 E-mail: mmmtnez(a)cnb.csic.es

3 3

right mouse zone selection labels
by Sarah Piper 09 Oct '20

09 Oct '20

HI ChimeraX team, I really like the feature in ChimeraX that creates a map clipping zone in the right mouse tools - zone with automatic labelling. However, the default labels are black background and yellow text, and only the residue 3 letter code and number. Is it possible to change these labels to a white bg and customise the labels to include e.g. the one letter code and chain ID? I tried to do this with the selection - labels tool but it did not seem to change it for the zone labels. Many thanks and keep up the great work :) Sarah

2 2

Error "Cannot determine format for"
by Karjalainen, Mikael 09 Oct '20

09 Oct '20

Hi! I am trying to get transparent background in png pictures, but it is not working and I get error "Cannot determine format for". Only way to get this is by using command line? I am writing something like: save C:\Users\a\Desktop\k [ format png ] [ supersample 4 ] [ transparentBackground true ] or save C:\Users\a\Desktop\k format png supersample 4 transparentBackground true Also, I have tried different variations. Regards, Mikael

4 6

Exporting 3D models from ChimeraX?
by Karjalainen, Mikael 07 Oct '20

07 Oct '20

Hi! Is it possible to export 3D models from ChimeraX? Preferably in formats GLB (best for powerpoint), FBX, OBJ or 3MF? You can in old Chimera, but for powerpoint presentations it can only give STL files which do not have textures. Here are supported file formats for Office products: https://support.microsoft.com/en-us/office/3d-content-guidelines-for-micros… Regards, Mikael

4 10

Request for access to ChimeraX GitHub repository
by Chen, Xiang 05 Oct '20

05 Oct '20

Dear Sir or Madam, I am a graduate student at the Memorial University of Newfoundland, and I am working on the development of virtual reality applications that can be used to visualize biological microscopic data. May I get access to the ChimeraX GitHub repository for further non-commercial research? Looking forward to your reply. Thank you very much! Best Regards, Xiang Chen --- Xiang Chen, Student # 201992538 Department of Computer Science Memorial University of Newfoundland St. John's, NL, Canada T (709) 219-2960 / E xiangc(a)mun.ca

2 1

Access ChimeraX GitHub repository
by 唐翊国 05 Oct '20

05 Oct '20

Hi Dear, I'm learning Python 3 now, and I think one good way is to refer to a good application like ChimeraX, so please allow me to access ChimeraX repository, thanks a lot! BR, Eagle

5 5

orientation
by Fabian Glaser 02 Oct '20

02 Oct '20

Dear chimerax experts, I have maybe a trivial question, I am willing to show a figure with several copies of the same protein, but when I move one copy of them using the "move x 10 model #1” etc command, they rotate upon probably the center of mass of all the models, such as when I separate all of them, they are rotated slightly different. I would like to show them in exactly the same orientation, is there a trick to move them in such a way that will be show in exactly the same orientation? Thanks a lot! Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ <https://lokey.technion.ac.il/bioinformatic-knowledge-unit/> Tel +972 (0) 4 8293701 Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ Tel +972 (0) 4 8293701

2 2

ensemble match; ensemble cluster; plotting RMSD
by Cristina Marino Buslje 25 Sep '20

25 Sep '20

Dear ChimeraX users, After a hole evening trying everything, reading every possible page, I can not do what I want that is superposing models of an NMR PDB (ej 20 models) all by all and compare their RMSD (a matrix if possible). And also compare this ensemble (NMR with 20 models) with another (let's say another NMR with 30-50 models). My chimeraX has not the option "Structure comparison" in the tools bars. The web manual doesn't give the commands needed to do so. Below is what is written in the manual but, as I said, structure comparison is not in my tools bar. " Ensemble Match, a tool in the Structure Comparison and MD/Ensemble Analysis categories". I know that there are tools to work with MD simulations (several conformers), but also can not find in the version install in my windows 10 computer. I know this is passible from chimeraX. Could you please help me find the solution? has anybody try this? Is very important for me to do it. Thank you very much in advanced, Cristina Cristina Marino Buslje MS, PhD Researcher, National Research Council (CONICET) Head of Bioinformatics Unit Fundación Instituto Leloir Av. Patricias Argentinas 435. Buenos Aires, Argentina Tel: +54(11)5238-7500 | Fax: +54(11)5238-7501 http://www.leloir.org.ar<http://www.leloir.org.ar/>

2 1

Re: [chimerax-users] [Chimera-users] Is RTX support planned?
by Tom Goddard 25 Sep '20

25 Sep '20

Hi Gökhan, We haven't considered working on raytracing in ChimeraX yet. What advantage do you think it would have? One that I can think of is that having multiples models with transparency could work correctly with raytracing. ChimeraX uses the same material for all surfaces now which defines how light bounces off it, how shiny it is. The ChimeraX material command controls those settings https://www.cgl.ucsf.edu/chimerax/docs/user/commands/material.html <https://www.cgl.ucsf.edu/chimerax/docs/user/commands/material.html> We may in the future allow different models to use different materials. ChimeraX also allows using textures on surfaces with the "color image" command, although good use cases are hard to come by: https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#image <https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#image> Generic 3D modeling packages like Blender, Cinema4d, Maya, ... work poorly or not at all with vertex colors which ChimeraX uses for multi-color surfaces like coloring a molecule surface by electrostatic potential. But sometimes people want to export those colorings from ChimeraX, for instance to print a 3D color surface and so they want the colors in a texture. So I have been looking at that use and will probably try to allow electrostatic and hydrophobic coloring to use a texture and to export as GLTF, OBJ, Collada or other 3D formats using texture colors in the next several months. Tom > On Sep 25, 2020, at 1:42 AM, Gokhan Tolun <gokhan(a)uow.edu.au> wrote: > > Hi Tom, > > Are there any plans to implement RTX (real-time ray tracing) support to ChimeraX (and even better, allow the use of physically modelled materials and textures)? > > Thanks, > > Gökhan > > > Gökhan Tolun <https://scholars.uow.edu.au/display/gokhan_tolun>, M.S., Ph.D. > Senior Lecturer > School of Chemistry and Molecular Bioscience <https://www.uow.edu.au/science-medicine-health/schools-entities/school-of-c…> | Faculty of Science, Medicine and Health (SMAH) <https://smah.uow.edu.au/index.html> | Room 125 / Building 18 > Molecular Horizons Research Institute <https://www.uow.edu.au/molecular-horizons/index.html> > Illawarra Health and Medical Research Institute <https://www.ihmri.org.au/researchers/gokhan-tolun/> > University of Wollongong NSW 2522 Australia > T +61 2 4221 3365 > uow.edu.au <http://uow.edu.au/> | Facebook <https://www.facebook.com/UOW> | Twitter <https://twitter.com/uow> | Instagram <https://www.instagram.com/uow/> | LinkedIn <http://www.linkedin.com/edu/school?id=10255> > > NOTICE: This email is intended for the addressee name and may contain confidential information. If you are not the intended recipient, please delete it and notify the sender. Please consider the environment before printing this email. > > _______________________________________________ > 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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Center of cube in mrc
by Luis José Castillo Valverde 24 Sep '20

24 Sep '20

Hello, I want to move a mrc near another mrc from terminal controlled, the problem is that I don't know how ChimeraX defines the center point of movement when loading a mrc file. So I wanted to know if you can explain to me that ChimeraX defines the X, Y, Z coordinates in which it will load the center of the cube? Best regards, Luis -- Luis José Castillo Valverde Ingeniero en Computación, TEC Costa Rica Estudiante de maestría (MSc) académica en Computación, TEC Costa Rica Telegram: @LCastillo98 LinkedIn: luisjosecastillo98

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Re: [chimerax-users] Exporting image in 300 DPI
by Fabian Glaser 22 Sep '20

22 Sep '20

Dear all, I saw Elaine mail regarding the 300 DPI question, but I am not able to get more than 72, I played with the width and heigh as follows: save /Users/fglaser/test2.tiff pixelsize 0.1 save /Users/fglaser/test2.tiff width 900 But I am not able to get more than 72. Could you please help me to get 300 DPI? Thanks! Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ <https://lokey.technion.ac.il/bioinformatic-knowledge-unit/> Tel +972 (0) 4 8293701 Elaine Meng meng at cgl.ucsf.edu <mailto:chimerax-users%40cgl.ucsf.edu?Subject=Re:%20Re%3A%20%5Bchimerax-users%5D%20Exporting%20image%20in%20300%20DPI&In-Reply-To=%3C439F4072-9421-4196-8095-5824C8FB5DB4%40cgl.ucsf.edu%3E> Tue Jan 21 08:17:48 PST 2020 Previous message: [chimerax-users] Exporting image in 300 DPI <http://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-January/000813.html> Next message: [chimerax-users] silhouettes on mesh in ChimeraX <http://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-January/000819.html> Messages sorted by: [ date ] <http://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-January/date.html#816> [ thread ] <http://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-January/thread.html#…> [ subject ] <http://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-January/subject.html…> [ author ] <http://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-January/author.html#…> Hi Ahmed, Currently the saving dialog does not show many options, but the “save” command includes all of these controls. Use the “save” command with “width” and/or “height” option, where the values are numbers of pixels. You would just calculate the pixels by multiplying the desired size in inches by the dpi. E.g. 3 inches wide X 300 dpi = 900 pixels wide. See: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#image <http://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#image>> 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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Keep mouse or pointer active in recorded movies
by Sarah Piper 21 Sep '20

21 Sep '20

Hi ChimeraX team, I was wondering whether there is an option to make a mouse/cursor (or some sort of other pointer) visible when movies are recorded? E.g. When I want to point to my model or run simulations in Isolde and move atoms around, my mouse/cursor is not visible in the recording. Is it possible to keep the cursor visible in the recording, so that it becomes clear what was moved/pointed at in a movie recording? I hope the question make sense! Many thanks for all your work on this, awesome piece of software! Regards, Sarah

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best desk-top for Chimerax
by Homer Guy 21 Sep '20

21 Sep '20

What are the best desk-tops for Chimerax using Windows 10 64 bit? H. Robert Guy

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Registration of ChimeraX
by Raymond P. Cox 19 Sep '20

19 Sep '20

I would like to register ChimeraX but I cannot enter @ in the box for my email address. Instead, the @ appears on the command line. Best regards Raymond Cox University of Southern Denmark

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