- ChimeraX-users - RBVI Mailing Lists

Re: [chimerax-users] spin movie error
by Sven Lange (PG Research) 02 May '18

02 May '18

Hi, I ran into the same error (related to _clock_gettime) today on macos 10.11, but found a workaround. I build ffmpeg using homebrew (brew -v install ffmpeg --with-fdk-aac --with-ffplay --with-freetype --with-libass --with-libquvi --with-libvorbis --with-libvpx --with-opus --with-x265) and then replaced the ChimeraX.app/Contents/bin/ffmpeg with the homebrew ffmpeg. Movies encoding now works in ChimeraX on my macos 10.11. Best wishes Sven The University of Dundee is a registered Scottish Charity, No: SC015096

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mutitouch mac
by Edoardo Gianni 01 May '18

01 May '18

Hello, I was wondering if multitouch was available on chimerax for mac, or if you had plans to implement it in the future. Thanks and best wishes, Edoardo

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Change the size of the model
by Shuto Araki 01 May '18

01 May '18

Dear Chimera X developers, I am trying to create a VR protein tour video by using the movie command. There is no problem and it works perfectly fine, but I was wondering if I could change the size of molecule models themselves so that, when the camera is inside a model, I can look around the inner structure of the model with the surface further placed. Right now, the model is so small that the surface feels too close to the camera when it is inside the model. Is it possible to change the size of a model with the coordinate being fixed? Thanks, Shuto

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Equivalent of surface colour by radius in tools/Volume viewer of Chimera
by Shabih Shakeel 17 Apr '18

17 Apr '18

Hi, In ChimeraX, is there an equivalent of surface colour by radius in tools/Volume viewer of Chimera? I would like to colour an EM density map of a virus from its centre to the outside of the capsid with direct colour range in ChimeraX. Thanks. Regards, Shabih

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Re: [chimerax-users] [Chimera-users] ConSurf script on ChimeraX
by Eric Pettersen 10 Apr '18

10 Apr '18

Hi Fabian, As a stopgap, you can color by bfactor by using a script I’ve attached. I’m attaching two scripts, one a generic color-by-bfactor that can be used for anything in the bfactor column. You would edit the values at the top of the script to choose low-high coloring or low-mid-high coloring, and what values to associate to what colors. The other script is tailored to ConSurf output in that it knows the nine ConSurf colors and colors only those residues whose bfactors are all equal and are integers in the range 1-9. You just open the ConSurf-generated PDB and then open the script (which runs it). I’ve attached an example output image (2gbp). —Eric > On Apr 10, 2018, at 12:26 AM, Fabian Glaser <fabian.glaser(a)gmail.com> wrote: > > Dear Eric, > > Thanks for your detail answer, so maybe the only thing it will be really useful now is to be able to color the residues with consurf colors in ChimeraX, with that I will be able to make figures for a paper, which is what I am after at this point. > > Of course we would be very happy to get a script for ChimeraX at some point that could be included in our output pages. > > Best, > > Fabian > > Fabian Glaser PhD > > Head of the Structural Bioinformatics section > Bioinformatics Knowledge Unit - BKU > The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering > Technion - Israel Institute of Technology, Haifa, Israel > Web http://bku.technion.ac.il/ <http://bku.technion.ac.il/> > Tel +972 (0) 4 8293701 > > >> On 10 Apr 2018, at 1:59, Eric Pettersen <pett(a)cgl.ucsf.edu <mailto:pett@cgl.ucsf.edu>> wrote: >> >> Hi Fabian, >> ChimeraX is not backwards compatible with Chimera, so a Chimera session file cannot be opened in ChimeraX — such as what you tried to do below. We want to add a tool to Chimera that will write out a file that ChimeraX can read to restore the Chimera session as best it can, but we haven’t gotten there yet. >> Furthermore, although ChimeraX can display sequence alignments, its capabilities in that regard are currently much less than what Chimera offers. The features it lacks that ConSurf uses are: >> >> 1) Read Clustal ALN alignments >> 2) Show alignment headers >> 2b) Make header values available as residue attributes >> 3) Show Phylogeny trees >> 4) Color alignment/structures from coloring file >> >> To show ConSurf results in even bare bones form would require #1 and #4, and obviously #2 and #3 add a lot of value. So I’d say ChimeraX is not “ConSurf ready” yet. What I will do is open an “enhancement request” ticket in our bug database with you on the recipient list. As the above features get added I will update the ticket and at whatever point you feel it’s worthwhile you could work on getting ConSurf to deliver ChimeraX results. I would help with any questions or issues that popped up. Sorry I don’t have better news. >> >> —Eric >> >> Eric Pettersen >> UCSF Computer Graphics Lab >> >>> On Apr 8, 2018, at 7:56 AM, Fabian Glaser <fabian.glaser(a)gmail.com <mailto:fabian.glaser@gmail.com>> wrote: >>> >>> Hi, >>> >>> I would like to use Chimera ConSurf scripts in ChimeraX, but I get the following error when I try to run the script on ChimeraX >>> >>> ModuleNotFoundError: No module named 'cPickle' >>> >>> File "consurf_final_zn.py", line 1, in >>> >>> See log for complete Python traceback. >>> >>> If you wish to report this error, send mail to chimerax-bugs(a)cgl.ucsf.edu <mailto:chimerax-bugs@cgl.ucsf.edu> and describe what you were doing and include a copy of the contents of the log. Don't include any data you wish to remain private since a publicly viewable bug report will be created. >>> >>> Is this something that can be fixed or updated? >>> >>> More generally I would like to update ConSurf with a version of the script for ChimeraX, can you help me with that? >>> >>> Here is the beginning of the original chimera script >>> >>> import cPickle, base64 >>> try: >>> from SimpleSession.versions.v65 import beginRestore,\ >>> registerAfterModelsCB, reportRestoreError, checkVersion >>> except ImportError: >>> from chimera import UserError >>> raise UserError('Cannot open session that was saved in a' >>> ' newer version of Chimera; update your version') >>> checkVersion([1, 12, 41623]) >>> import chimera >>> from chimera import replyobj >>> replyobj.status('Restoring session...', \ >>> blankAfter=0) >>> replyobj.status('Beginning session restore...', \ >>> blankAfter=0, secondary=True) >>> beginRestore() >>> >>> def restoreCoreModels(): >>> from SimpleSession.versions.v65 import init, restoreViewer, \ >>> restoreMolecules, restoreColors, restoreSurfaces, \ >>> restoreVRML, restorePseudoBondGroups, restoreModelAssociations >>> molInfo = >>> >>> Thanks a lot, >>> >>> Best, >>> >>> Fabian >>> >>> Fabian Glaser PhD >>> >>> Head of the Structural Bioinformatics section >>> Bioinformatics Knowledge Unit - BKU >>> The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering >>> Technion - Israel Institute of Technology, Haifa, Israel >>> Web http://bku.technion.ac.il/ <http://bku.technion.ac.il/> >>> Tel +972 (0) 4 8293701 >>> _______________________________________________ >>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >>> Manage subscription: http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users <http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users> >> >

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Re: [chimerax-users] [Chimera-users] CjimeraX PDB save
by Eric Pettersen 02 Apr '18

02 Apr '18

Hi John, The PDB format only supports single-character chain IDs (one of the reasons for mmCIF format), so it is impossible to save structures with more than 36 chains in PDB format without losing chain information. A semi-workaround is to: 1) In ChimeraX: split the structure into multiple structures, one per chain (“split #1”) 2) Save those models into a multi-MODEL PDB file (“save ~/rib.pdb models #1”) 3) Read them into Chimera. 4) If there are <= 36 models, combine them into a single model (“combine” button of the Model Panel), otherwise you just have to work with them as separate models. —Eric Eric Pettersen UCSF Computer Graphics Lab > On Apr 2, 2018, at 2:29 PM, John Mercer, Ph.D. <jmercer(a)duke.edu> wrote: > > Hi Elaine, > > I load a ribosome mmcif file in ChimeraX and save it at as a PDB file. It loads and works fine in Chimera but all the chain identifiers have disappeared. Is there away to save a PDB file from ChimeraX that retains the identifiers? I am wanting to use the larger set of tools in Chimera when only mmcif files are available. > > Best, > -John > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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morph and surfaces
by Giorgio Luciano 02 Apr '18

02 Apr '18

Hello ! I was looking at the script for morphing among structures that can be found here http://www.cgl.ucsf.edu/chimera/data/movie-howto-mar2012/movie_examples.html (*coordset #1 1,161). * I've tried to use the surfacecat command in the script in order to obtain a morph through volumes since my idea was to create the movie and then export all the surface perframe in order to use them in another 3d software. I've seen that surfcat can actually create volumes for all the surfaces included in the 1r7w but morph start does not seems to work among the surface created. I've seen also that it could be a solution to create density maps from the surface and them morph them using volume viewer but it seem quite an awkard solution (at least for me that I'm no expert :) I've tried to find the limitation of morph command but it does not report anything regarding surfaces. Any help is very appreciated. Sorry for the cross-posting

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I suggest the addition of a "Automatic Styling (Smart Initial Display)" button
by JEAN-YVES SGRO 29 Mar '18

29 Mar '18

Greetings, thank you for your quick reply about the "non-bug" request relating to the initial display and the explanation. After your reply I searched more intensely in the documentation and indeed found page help:user/autostyle.html with these details about the number of chains. As I am preparing to demonstrate ChimeraX in the department (tutorial I find that some inherent aspect of the Automatic Styling (Smart Initial Display) is very quickly lost. e.g. simply by clicking on the "Show atoms" button in the Molecular display toolbar and then the "Hide atoms". I found commands for selection at http://www.rbvi.ucsf.edu/chimerax/docs/user/commands/atomspec.html which are useful and one can reconstruct the initial display. As I example I am using myoglobin (1mbo.) The molecule opens as a ribbon, heteroatoms as stick models, the iron ion as sphere, and AA close to the ligands as sticks as well. Simply pressing the "Show atoms" button will display all water molecules as small spheres. But now if I click "Hide atoms" only the ribbon is left. Yesterday I tried to find a way to select heteroatoms in general and use the sel ~ sel selection inversion found on the pipermail<http://plato.cgl.ucsf.edu/pipermail/chimerax-users/2017-December/000169.html> but that was not the best solution. Today I could reconstruct the initial display with these commands if all I did was to toggle the "Show atoms" and "Hide atoms" buttons: show ions show ligand select ligand:<3.8 & protein show selAtoms For novices this is a bit complicated to understand. Therefore I would like to suggest the addition of a "Automatic Styling (Smart Initial Display)" button, perhaps at the First position in the Molecular display toolbar. I firmly believe that this would avoid lots of frustration for many new users! P.S. One more thing: would it be possible to Copy from the built-in browser to Paste elsewhere as I am trying to do with the email address? Sincerely, Jean-Yves Sgro

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Export as .obj
by Boris Chaumette 28 Mar '18

28 Mar '18

Dear colleagues, I am currently using ChimeraX and would like to save my file as a .obj I tried the following command line: save "ATPtest.obj" obj But model is expected. I don't understand how I can specify it to incorporate the whole figure. Thank you, Best, Boris Chaumette MD/PhD - postdoctoral researcher Laboratory of Guy A. Rouleau Montreal Neurological Institute McGill University Irving Ludmer Building 1033, Pine av. Room: 327 Montréal, Québec, H3A 1A1 Phone: +1 514-398-6821

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Matrixset equivalent
by Reza Khayat 15 Mar '18

15 Mar '18

Hi, Is there a matrixset (from Chimera) equivalent for ChimeraX? Thanks. Best wishes, Reza Reza Khayat, PhD Assistant Professor City College of New York Department of Chemistry New York, NY 10031

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VR mode not working
by Sebastian Poelsterl 13 Mar '18

13 Mar '18

Hi, I'm trying to view a PDB structure (2fha) in vr mode, but get the following error after executing 'vr on': An error occurred in drawing the scene. Redrawing graphics is now stopped to avoid a continuous stream of error messages. To restart graphics use the command "graphics restart" after changing the settings that caused the error. Traceback (most recent call last): File "C:\Program Files\ChimeraX-0.5\bin\lib\site-packages\chimerax\core\updateloop.py", line 61, in draw_new_frame view.draw(check_for_changes = False) File "C:\Program Files\ChimeraX-0.5\bin\lib\site-packages\chimerax\core\graphics\view.py", line 178, in draw r.draw_background() File "C:\Program Files\ChimeraX-0.5\bin\lib\site-packages\chimerax\core\graphics\opengl.py", line 677, in draw_background GL.glClear(flags) File "zr\accelerate\src\errorchecker.pyx", line 53, in OpenGL_accelerate.errorchecker._ErrorChecker.glCheckError (src\errorchecker.c:1270) OpenGL.error.GLError: GLError( err = 1282, description = b'invalid operation', baseOperation = glClear, cArguments = (16640,) ) I'm using ChimeraX 0.5 with an Oculus Rift (1.24.0.545657), NVIDIA GeForce GTX 1060 (driver version 391.01) and SteamVR Version 2018-02-10 (1518226924) under Windows 10 (10.0.0.14393). Any suggestions would be appreciated. Thank you. Sebastian The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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Some core modules moving
by Eric Pettersen 07 Mar '18

07 Mar '18

Hi all, In the interest of making ChimeraX’s core smaller and less likely to need frequent updating (since it can’t be updated incrementally via the ToolShed), we will be moving some modules out of the core and into bundles, so those at least will be individually updatable via the ToolShed. Those core modules are atomic, map, surface, and ui. As of tomorrow’s daily build, you can and should use the the new import paths for these modules (e.g. from chimera.atomic import Atom rather than from chimerax.core.atomic import Atom). Old-style imports will continue to work for several months at least, at which time a warning will be raised if the import is still in use (but the import will work). Probably several months after that we will disable the old-style imports. One further note is that the MainToolWindow class can now be imported directly from the ui module, rather than from its gui submodule, so: from chimerax.ui import MainToolWindow is preferred over: from chimerax.ui.gui import MainToolWindow —Eric Eric Pettersen UCSF Computer Graphics Lab

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Surfaces & color by attribute
by Hernando J Sosa 06 Mar '18

06 Mar '18

Dear ChimeraX Is it possible to color a surface by atom/residue attribute (hydrohobicity, charge)? I know it is possible to do it in ucsf-chimera but unfortunately surface calculation does not work in chimera for the files I am working on. Thanks Hernando Hernando Sosa Dept. of Physiology and Biophysics Albert Einstein College of Medicine 1300 Morris Park Av. Bronx NY 10461 phone (718) 430-3456 FAX (718) 430-8819 email hernando.sosa(a)einstein.yu.edu<mailto:hernando.sosa@einstein.yu.edu>

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Cororing by B-factor
by Rajiv G Govindaraj 23 Feb '18

23 Feb '18

Hello, I am NOT able find the coloring atoms by bfactor in ChimeraX. I have a b-factor values range from negative to positive, and wants to color them from min to max(blue to red) as normal bfactor colors. Appreciated if you could tell me how it can be done in ribbons and surface using ChimeraX? Thank you. Regards, RJ

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ChimeraX user guide display issue
by Jerry Honts 19 Feb '18

19 Feb '18

Unlinked and linked text is *invisible* in user guide (and elsewhere in interface) because font color is *white* on white background. The apparently invisible text can be selected and displayed after copy and paste to another text field. Hyperlink underlines remain visible. Is this a CSS style sheet problem? Jerry E. Honts -- Jerry E. Honts, Ph. D. Associate Professor of Biology Drake University 2507 University Avenue Olin Hall 324 (office)

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open local pdb files "containing no atoms and bonds"
by Fekete Attila 15 Feb '18

15 Feb '18

Dear Colleagues, I have tried to open several local *.pdb files, but in each case I got the error: "Opened PDB data containing 0 atoms, 0 bonds and 0 coordinate sets", and a series of warnings (for each lines of the files) and ChimeraX doesn't show the structure. I have also tried different versions of ChimeraX (0.1/0.5 and even alpha releases, recently I'm using 0.5 under Ubuntu 16.04). I can open any online files (*pdb,*mmCIF) from the RCSB database, however if I download the same file, I got the above mentioned error message, so I have absolutely no clue to resolve the problem because I suppose this isn't related to pdb format issues but a bug can be somewhere in the softwere. I am really impressed by the visualization capabilities of ChimeraX so please help me if you can. Yours, Attila

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ChimeraX surface coloring
by Nadishka Jayawardena 14 Feb '18

14 Feb '18

Hi there, I recently installed ChimeraX and been trying to figure out a way to colour a cryo-EM map by radius- however, I couldn't find a way to get this done? Is this feature not implemented on ChimeraX as yet? Is there a way to colour the map by using a python script? Many thanks Nadishka P.S. Must say that this new version is a huge improvement!

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spin movie error
by Andrey Feklistov 05 Feb '18

05 Feb '18

Dear chimera X developers, upon trying to record a spin movie with a corresponding button I get an error: dyld: Symbol not found: _clock_gettime,Referenced from: /Volumes/ChimeraXInstaller 2/ChimeraX.app/Contents/bin/ffmpeg,Expected in: /usr/lib/libSystem.B.dylib Typing the command manually results in the same error. I remember that the feature used to work when I first tested ChimeraX last year. Thanks for any advice.. Andrey

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2dimage?
by Emmott, Ed 31 Jan '18

31 Jan '18

Hi, Is there (or likely to be in future) a 2d image feature, allowing you to overlay 2d graphics (.tif, .png) in the same way as the 2dlabel command (e.g. Xpos Ypos )? My use case is wanting to add additional 2d graphics (e.g. color bar or graphs) over a pdb structure prior to rendering images/generating movies. Whilst I can get ChimeraX to open the images easily e.g. (open "...test.tif"), they are acquiring edges (white background image on white background scene -> grey borders) I assume as a result of being interpreted as a 3d object. Otherwise loving the software! Thanks a lot, Ed Using ChimeraX build v0.5 (2018-01-12) Dr Edward Emmott Research Associate Slavov Lab Northeastern University 332 Mugar, 360 Huntington Ave. Boston, MA.

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Ignored bad PDB record found
by Maurício Menegatti Rigo 31 Jan '18

31 Jan '18

I don't understand, my .pdb file seems perfectly fine, but I keep getting this error: *Ignored bad PDB record found on line 1ATOM 1 N ASN A 1 61.433 13.168 52.787 1.00 69.56 N Ignored bad PDB record found on line 2ATOM 2 CA ASN A 1 62.543 13.695 51.962 1.00 69.56 C Ignored bad PDB record found on line 3ATOM 3 C ASN A 1 61.990 14.337 50.735 1.00 69.56 C Ignored bad PDB record found on line 4ATOM 4 O ASN A 1 60.999 13.878 50.167 1.00 69.56 O Ignored bad PDB record found on line 5ATOM 5 CB ASN A 1 63.479 12.547 51.555 1.00 69.56 C2610 messages similar to the above omitted* I can open it in Chimera, PyMol, VMD, among others. But in ChimeraX is always the same error. I'm working on Linux (Ubuntu 14.04) with ChimeraX version 0.5 (2018-01-24). Any help? Thanks in advance, Mauricio M Rigo, Ph.D

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Consultation about software use
by dejesusm＠sloankettering.edu 30 Jan '18

30 Jan '18

Good day. I am Miguel de Jesus, a graduate student in the lab of Morgan Huse at the Sloan-Kettering Institute, NY. We are embarking on a new project that may require some sophisticated analysis of morphology from time-series imaging data. I have encountered a recent paper (Fritz-Laylin et al., eLife 2017) that used UCSF ChimeraX to analyze lattice light sheet data on neutrophils. I suspect my project may benefit from the same tools, but I have no experience with computational or image analysis as of yet. Would it be possible for me to consult with someone from the dev team, perhaps over Skype or e-mail, to ask rather rudimentary questions about how I might be able to conduct analysis for the planned work? Thanks so much. Miguel DJ Miguel Francisco M. de Jesus Graduate Student (Huse Lab) Memorial Sloan Kettering Cancer Center Zuckerman Research Center, 417 E 68th Street, New York City, NY 10065, USA

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Cannot load Chimera X session
by Donghyun Park 29 Jan '18

29 Jan '18

Dear Chimera X users, I have trouble opening saved session in Chimera X. It loads my session for few seconds that shows following error messages: KeyError: 12 File "/private/var/folders/z_/sd6vflps0hs03gjrv5gt73yw0000gr/T/AppTranslocation/A86A6FCF-9B92-4C93-98CE-D4ADBB890140/d/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/chimerax/core/tools.py", line 333, in remove del self._tool_instances[tid] See log for Python traceback. Can anyone please help me? Thanks, Raphael Park

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Question regarding making movies & changing voxel size
by Donghyun Park 18 Jan '18

18 Jan '18

Dear Chimera X community, Currently, I am in a transition from the old Chimera to Chimera X. So far, I am very much enjoying Chimera X. 1) I was wondering if there's Chimera X equivalent of 'savepos' and 'movie recorder' . 2) Also, how can I change the voxel size in Chimera X? I tried to find answers in the User Guide but I couldn't find the right answer. I hope I can get some advice here. Thank you! Best, Raphael Park

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making color zone transparenct
by Yashar Sadian 05 Jan '18

05 Jan '18

Dear all Is there a command or a way to make a zone colored EM map transparent? -- Best, Yashar Sadian Christoph Mueller's group Structural and computational Biology Unit European Molecular Biology Laboratory (EMBL) Meyerhofstrasse 1 69117 Heidelberg, Germany Phone: 0049-6221-387-8496 Email: sadian(a)embl.de

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invert selection in ChimeraX
by Yashar Sadian 26 Dec '17

26 Dec '17

Hi is there a command to invert selection like in chimera? or simply hide whatever that is not selected -- Best, Yashar Sadian Christoph Mueller's group Structural and computational Biology Unit European Molecular Biology Laboratory (EMBL) Meyerhofstrasse 1 69117 Heidelberg, Germany Phone: 0049-6221-387-8496 Email: sadian(a)embl.de

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windows compatibility
by Sandrine Le Goff 19 Dec '17

19 Dec '17

Hi I would like to know if ChimeraX can be downloaded on a computer using windows 7 operating system Thanks a lot Best regards Sandrine Le Goff -- ___________________________________________ Sandrine VADON - LE GOFF Equipe Moali - Métalloprotéases et remodelage tissulaire Institut de Biologie et Chimie des Protéines UMR 5305 - Biologie Tissulaire et Ingénierie Thérapeutique - CNRS/Université de Lyon 7, passage du Vercors 69 367 LYON Cedex 07 FRANCE tel : 33(0)437652928

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Export formats
by Mike Goodstadt 11 Dec '17

11 Dec '17

Hi Tom, What formats are you planning to support for exporting scenes? Many thanks, Mike Goodstadt mikegoodstadt(a)gmail.com skype: mikegoodstadt +34 653 756 614

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Mapping local correlation between two maps
by Reza Khayat 06 Dec '17

06 Dec '17

Hi, Chimera allows one to map the CC between two maps onto a map and color the surface using the following commands: vop localCorrelation #0 #1 scolor #0 volume #2 cmap 0.6,red:0.7,white:1,blue I'm having difficulty executing the second command -mapping the values onto the first volume and assigning colors. Any help would be appreciated. Best wishes, Reza Reza Khayat, PhD Assistant Professor City College of New York Department of Chemistry New York, NY 10031

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activate model selectively
by Gabor PAPAI 29 Nov '17

29 Nov '17

Dear ChimeraX developers, I have a very naive question: how can I activate models selectively, like in Chimera? I would like to superimpose a density map with a pdb, but I don’t find how I can only activate and move the pdb. Thank you in advance for your help! Best regards, Gabor --- Gabor Papai IGBMC Integrated Structural Biology 1, rue Laurent Fries, Bp 10142 67404 Illkirch, France Tel: +33-3-69485288

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VR and optional functions
by Matthias Wolf 26 Oct '17

26 Oct '17

Hi Tom et al, Great job on chimeraX! The rendering engine is incredible. I have tried to view our cryo-EM volumes in VR with a new HTC Vive – it’s amazing and it works really well! ChimeraX supporting VR was one of the reasons for me to buy the Vive. Thank you! Now I haven’t used chimeraX before (I have used chimera since many years). I understand that the program is still work in progress. However, I am really missing some of the nice functions of chimera that make it so useful with a “clicky” interface - e.g. color surface by radius or by pdb properties, segmented isocontoured maps, clipping planes, subvolumes, combined shaded and wireframe surfaces, biological assembly, etc – I find these functions very useful and there don’t seem to exist any command line options for this, or I just haven’t studied them enough yet. Many of the existing menus in chimeraX have a fraction of the functionality of their sister program chimera. E.g. volume viewer, model panel, side view – I still have not figured out how to activate only one of several objects for rotation, when in chimera a click on the activate check box in the model panel does that (there is no active checkbox in the model panel of chimeraX and I couldn’t find a command to activate an object). It would be nice if one could simply grab an object in VR and rotate by itself it instead of the entire scene. Do you have a plan to add or port some of these beloved GUI functions from chimera into chimeraX? Could they be added by copying python modules from chimera? It would be great, if one could press a button in VR on the hand controller to display the menu and select functions “by virtual laser pointer”. This could preserve the development effort that went into the GUI design of chimera by reusing it in chimeraX as an identical projected 2D menu in VR and it would prevent having to take the goggles off for simple model adjustments. Best regards, Matthias

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Re: [chimerax-users] error when save sessions of chimeraX in Ubuntu
by Elaine Meng 19 Oct '17

19 Oct '17

> On Oct 18, 2017, at 2:07 AM, Yahui Yan <yahuiuk(a)gmail.com> wrote: > > Hi Elaine, > > I am a new user of chimeraX. I run it (the daily builds on 17th Oct 2017) in my Ubuntu system. All went well until I tried to save the session. An error message '[Errno 25] Inappropriate ioctl for device' popped out. Could you please give me some advice to fix it? Many thanks. > > Kind regards, > Yahui > Hi Yahui, I don’t know the answer, but I’m sharing it to the mailing list: chimerax-users(a)cgl.ucsf.edu … that is the recommended address for ChimeraX questions. Regards, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Fly function in ChimeraX
by Cheng, Tat 17 Oct '17

17 Oct '17

Hi, I have trying to make movies using Chimerax. But I am not sure I can find the command "fly" in Chimerax. Is there any replacement for the "fly" command? Thanks. Tat Cheng

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no distinguishing between capital and non-captital chain IDs in morph
by Haselbach, David 16 Oct '17

16 Oct '17

Hi everyone, I am using morph with same true to interpolate between two models. Unfortunately the models have each so many chains that there are capital and non capital letters used. The problem I have is, if I want to color the chains in the morph result I cant distinguish between capital and non capital chain ids anymore. So if I do "color #10/R green" not only chain R gets green but also chain r. I guess this is a bug. But is there a workaround? Best David

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mini info
by Bruno Villoutreix 02 Oct '17

02 Oct '17

Dear Colleagues do you think chimeraX could run on mac el capitan (10.11) or it requires the version above ? many thanks Bruno -- Dr. Bruno Villoutreix, PhD Structural Bioinformatics-Molecular Medicine, Chemoinformatics DR1 Inserm Head Inserm-Paris 7 Unit U973 Therapeutic molecules in silico (MTi) Inserm U973 - Lamarck Building 35 rue Helene Brion 75013 PARIS In silico tools and databases and more in my updated website : http://www.vls3d.com <http://www.vls3d.com/>

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Feature Request: Named selections
by Jared Adolf-Bryfogle 15 Sep '17

15 Sep '17

Hi All! I just started playing around with the alpha, and I’m very happy with it so far! Really love to windows and the ability to easily select models. One thing that is missing is a similar list of selections (yes, ala PyMol). I find these to be extremely useful in a long running session and I was wondering if something like that is planned. It would be similar to the model window, where you could control each selection and maybe apply view controls to each selection as well - like having components that are cartoon and others stick, etc. Thanks for any info! Sincerely, -Jared Jared Adolf-Bryfogle, Ph.D. Research Associate Lab of Dr. William Schief The Scripps Research Institute

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Fitmap enhancements?
by Oliver Clarke 14 Sep '17

14 Sep '17

Hi, fitmap can currently sequentially fit different models, but it would be really handy if fitmap could also sequentially fit parts of an individual model (in a single fitmap command). It would be great for a quick fit of a large complex if there was an `eachChain` and maybe `eachSegment` command, to sequentially fit each chain or each contiguous stretch of polypeptide. `eachSelection` would also be useful, allowing the user to give a list of atom selections for sequential fitting in fitmap. Cheers Oli

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Color palettes - ColorBrewer support?
by Oliver Clarke 12 Sep '17

12 Sep '17

Hi, I see in the help for the “rainbow” command that there is an option for web-fetched palettes – any chance for integrating support for ColorBrewer ( http://colorbrewer2.org/#)? It has different very well-designed palettes for sequential (e.g. color by residue) divergent (e.g. color by charge or hydrophobicity) and qualitative (e.g. color by chain) data, and they are designed to be colorblind-safe etc. It’s intended for cartography, but I have manually used their palettes for structural biology with pleasing results – the full set of palettes can be downloaded as JSON or in an excel spreadsheet. Cheers Oli

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Re: [chimerax-users] [Chimera-users] 3D-SNFG symbol representation for carbohydrate molecules
by Eric Pettersen 06 Sep '17

06 Sep '17

Hi Oliver, We discussed this at the meeting today and the upshot is that we are very interested in doing this, but it will take us awhile to get to it. We intend to make a beta release of ChimeraX by the end of the year and there’s a lot of work to get done between then and now. Part of that work is to implement the “Nucleotides” representation that you see in regular Chimera but that isn’t yet available in ChimeraX. The “alternative atom depiction” that Nucleotides provides requires much of the same underlying support that showing the alternative carbohydrate depictions will require. Implementing Nucleotides first will allow us to iron out the issues involved in supplying that support and debug it. That will make implementing the 3D-SNFG representation much faster and improve its reliability. So we hope to be able to provide the carbohydrate depictions not long after the beta release date. I’d like to provide something faster, but as a practical matter I think this is the best we can do. I’m sure we will have questions about the details once we get onto the implementation, and hope you won’t mind if need to bug you a bit. :-) —Eric Eric Pettersen UCSF Computer Graphics Lab > On Aug 31, 2017, at 4:22 PM, Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > > Dear Dr. Grant, > We are definitely interested, though we would be more likely to implement it in ChimeraX than Chimera, since most of our new work is in ChimeraX and also ChimeraX has better underlying support for adding new depictions like this. We will discuss this in a meeting on Tuesday and get back to you with further details. > > —Eric > > Eric Pettersen > UCSF Computer Graphics Lab > >> On Aug 31, 2017, at 7:18 AM, Oliver Grant <olivercgrant(a)gmail.com <mailto:olivercgrant@gmail.com>> wrote: >> >> Dear developers, >> >> The carbohydrate community has decided on a standard symbol representation for carbohydrates. The article is here <https://academic.oup.com/glycob/article-lookup/doi/10.1093/glycob/cwv091>, and the webpage is here <https://www.ncbi.nlm.nih.gov/books/NBK310273/>. Our group has created a 3D version <http://glycam.org/docs/othertoolsservice/2016/06/03/3d-symbol-nomenclature-…> of the symbols within the software VMD. Here's a video showing both versions. <http://glycam.org/docs/othertoolsservice/wp-content/uploads/sites/15/2016/0…> We have also worked with David Sehnal to implement this into LiteMol, here is an example <https://webchemdev.ncbr.muni.cz/LiteMol/Viewer/?loadFromCS=5a6z>. I wanted to reach out and see if you are interested to implement this representation within Chimera? We can discuss the details if so. >> >> Regards, >> >> Dr. Oliver Grant >> Associate Research Scientist >> Complex Carbohydrate Research Center >> Athens, GA, USA. >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >> Manage subscription: http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users <http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users> > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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Not a software whiz!!!!!!!!!
by Arthur Szabo 05 Sep '17

05 Sep '17

Have downloaded ChimeraX as I would like to include a ribosome structure or part of it in my work. ChimeraX is, I am aware, largely a command based operational process. I feel like a real dummy because I do not understand how to achieve the imagery that I would like I have been able to open PDB 4WPO can rotate it and similar things, and there seem to be two molecules in the unit cell. I stumbled on a list of all the proteins, rRNAs and some other components in the structure such as EFG, an elongation factor. Can't figure out how to delete one of the model units from the image, as I was able to do with Chimera. I find it virtually impossible to understand the logic of the commands. Of course the command structure is similar to that in Chimera, but I only used that infrequently. I used the menu driven tools etc almost exclusively. I could achieve what I wanted with them and the learning curve was quite tolerable. Then when I got stuck I received excellent advice from Chimera staff on how to use the commands when needed. For example color spec<atomspec.html> colorname general-options What is the designation or meaning of spec ? How would I select the EGF protein from the ribosome to color it. 4wpo #1, chain DZ: 50S ribosomal protein L9,Elongation factor G. 4WPO is the pdb number, #1, I believe to one of the two units in the model. Chain DZ refers to the protein. I tried several permutations of this information and only received error messages. color<help:user/commands/color.html> 4wpo #1, chain BZ: 50S ribosomal protein L9,Elongation factor G Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'bymodel', 'bypolymer', 'fromatoms', or 'random' or a keyword color<help:user/commands/color.html> red 4wpo #1, chain BZ: 50S ribosomal protein L9,Elongation factor G Expected one of 'atoms', 'bonds', 'cartoons', 'pseudobonds', 'ribbons', or 'surfaces' or a keyword color<help:user/commands/color.html> ribbons red 4wpo #1, chain BZ: 50S ribosomal protein L9,Elongation factor G Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'bymodel', 'bypolymer', 'fromatoms', or 'random' or a keyword color<help:user/commands/color.html> ribbons red 4wpo #1, chain BZ Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'bymodel', 'bypolymer', 'fromatoms', or 'random' or a keyword Colorname I think I understand, and I think that I have found a log of the different colors. Have no idea of what general-options might refer to. Here is more of my log. show<help:user/commands/show.html> selAtoms ribbons help<help:user/commands/help.html> help:user select<help:user/commands/select.html> 4wpo #1, chain BZ Expected an objects specifier or a keyword help<help:user/commands/help.html> help:contact.html help<help:user/commands/help.html> help:contact.html color<help:user/commands/color.html> #1 BZ red Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'bymodel', 'bypolymer', 'fromatoms', or 'random' or a keyword Similarly I can't understand what the terms in select spec<atomspec.html> [ polymer chain-spec<atomspec.html> ] might mean. The learning curve will be very much steeper than that for Chimera. Please allow me to make a suggestion. It would be useful to have a list with the definition of the terms used in the commands with clear examples. One example is spec another would be ref-spec or general-options I couldn't find one if it was there. These are only a few examples. Such terms are not defined anywhere. The persons most familiar with them are the persons who have written the programs, and those who have used the programs extensively. Some things like ( cartoon | ribbon ) atom-spec<atomspec.html> [ smooth factor | default ] [ suppressBackboneDisplay true | false ] appear to be well explained but again atom-spec is not defined nor an example given at least none that I could find. Kindly consider my comments as questions and friendly suggestions. I downloaded Pymol the other day, and couldn't get to first base. Would have to take a course on how to use it. I removed it from my computer. I don't have the time to learn even the basics about Pymol, and there are no clear explanations anywhere. I assume students learn from their colleagues who have spent considerable time learning the nuances of the program. I have a similar view of Photoshop - huge learning curve. Maybe an interactive course on YouTube video might be useful for ChimeraX Regards And thanks. AGS

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Re: [chimerax-users] Color protein by residue
by Elaine Meng 29 Aug '17

29 Aug '17

Hi Tom, Could you say more about what you mean about “collaborative” in terms of VR, what program(s) you used, how you controlled the display (e.g. typed commands to color and show/hide or something else like menus in the VR or voice control) or and whether you were looking at atomic details of proteins or just overall structures? (If you don’t want to send that info to the whole list, can just e-mail me individually.) For the most part, what we’ve done with ChimeraX is described here: <http://www.cgl.ucsf.edu/home/meng/chimerax/docs/user/vr.html> Best, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > > Hi Elaine, > > Wow, your .cxc file works perfectly. Thanks for showing me how to do this, great help. > > On the VR stuff, yes, I’ve been using the VR on/off with our HTC Vive system. Works great if you keep the lighting effect simple. It is why I was suggesting your team take a look at what is possible in an immersive collaboration VR environment. I look forward to hearing from someone on your team. > > Best, and again thanks, > Tom >

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Color protein by residue
by Tom Skillman 28 Aug '17

28 Aug '17

I can’t figure out the command for coloring the proteins of a protein with standard colors.. Can you help? Thx. ________________________________ --CONFIDENTIALITY NOTICE--: The information contained in this email is intended for the exclusive use of the addressee and may contain confidential information. If you are not the intended recipient, you are hereby notified that any form of dissemination of this communication is strictly prohibited. www.benaroyaresearch.org

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Re: [chimerax-users] 4D imaging - metadata and time slider
by Mateusz Biesaga 23 Aug '17

23 Aug '17

Hi all, I use ChimeraX for 4D visualization and so far I am very satisfied with the results, thank you for this amazing tool! I have a two questions: - While presenting data that changes in time (xyt or xyzt as I do in Chimera) it is usually required to display the timing on the image. Is there a way to access the metadata and display it, possibly using 2dlabels function? I work particularly with TIFF files. - After I upgraded Chimera to second alpha release, I can see no time slider above the command line. I open my 4D data using asterisk in the filename, as described in tutorial: http://www.rbvi.ucsf.edu/chimera/data/light-apr2017/light4d.html Is there a new way of accessing this slider? Thanks, Mateusz

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ChimeraX alpha 2 release available
by Elaine Meng 17 Aug '17

17 Aug '17

Hi everybody, Earlier this week, we made a second alpha release of ChimeraX. It’s available in the download page, along with the earlier alpha release and the ongoing daily builds. <http://www.rbvi.ucsf.edu/chimerax/download.html> To help you decide when and if to update, we’ve also created a change log listing some of the more significant changes and when they occurred. We intend to keep adding to it as development proceeds. <https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog> Enjoy! Elaine ---------- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Remote control?
by Simon Smith 24 Jul '17

24 Jul '17

I'm trying to find a way to mirror ChimeraX commands from one machine onto several others running on a network. Could someone tell me if the 'remotecontrol' command would be a good way to do this, and if so, how I could get started using it? As far as I can tell there's no documentation available for it yet. Thanks, Simon

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VR Features
by Fortney, Christopher (NIH/OD/ORS) [C] 21 Jul '17

21 Jul '17

Hello Chimera X Team, My name is Chris Fortney - I run the VR Program at the NIH Library. We've been using ChimeraX for VR demonstrations here for some time now, ever since James Tyrwhitt-Drake (3D Print Exchange, NIAID) and I first installed it here earlier this year. The word has spread at NIH - people like ChimeraX for VR! I was hoping I could just email you to introduce myself, and to give feedback on the main features that have been requested. The first being the ability to make selections and then view/add labels while in VR. The second being the ability to add additional cameras to the scene. This would be especially useful for mixed reality. We have a green screen here, and would love the ability to drop a 3rd camera into the scene for that. Being able to add additional cameras could be very useful to run multiple headsets in the same scene, so that two scientists could work on the same structure at the same time. Looking forward to hearing back, keep up the excellent work! It definitely has not gone unnoticed over here. Thanks, Chris Fortney

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Tool autostart
by Eric Pettersen 19 Jul '17

19 Jul '17

You can now control which tools are auto-started when ChimeraX starts by bringing up a context menu over the tool (typically by right clicking) and toggling “Start this tool at ChimeraX startup” on/off. This works for all tools/toolbars. It’s a little tricky for the Python shell tool in that that tool’s builtin context menu is pretty handy so we didn’t want to replace it. To control that tool’s autostart you have to position the mouse on the thin border that surrounds the type-in area and bring up a context menu there. That menu will have the autostart entry in it. —Eric Eric Pettersen UCSF Computer Graphics Lab

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Saving PDB files
by Eric Pettersen 18 Jul '17

18 Jul '17

ChimeraX can now save PDB files. See the documentation for the ‘save’ command <http://www.cgl.ucsf.edu/chimerax/docs/user/commands/save.html> for details. You can also save PDB files from the File->Save dialog, but since the dialog does not yet display the command options, they will have their default values. That may be good enough in some cases. —Eric Eric Pettersen UCSF Computer Graphics Lab

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Re: [chimerax-users] [Chimera-users] Is it possible to dump out the SAS surface points calculated by ChimeraX?
by Elaine Meng 10 Jul '17

10 Jul '17

Hello Francois, (There is a chimerax-users e-mail list, CC’d here.) Note that the surface displayed in Chimera and ChimeraX is the SES, not the SAS. For spacing of points, see the “surface” command option “gridSpacing” — use ChimeraX command “help surface” or view the help at our website: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html#options> Use ChimeraX command “save formats” to see what formats you can save. STL or X3D would include the surface vertices, I believe. For full details on “save” use command “help save” or see the copy here: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/save.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 Jul 10, 2017, at 2:01 AM, Francois BERENGER <berenger(a)bioreg.kyushu-u.ac.jp> wrote: > > Hello, > I am not interested by surface normals, > the 3D coordinates would be enough. > > Is it possible to control the surface sampling of the surfacing algorithm? > Like with a number of points per Angstrom^2 parameter? > Thanks a lot, > Francois. >

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H bonds
by Eric Pettersen 30 Jun '17

30 Jun '17

ChimeraX can now find hydrogens bonds. The “hbonds” command is very similar to the same command in Chimera 1. The principal difference is that since ChimeraX uses cylinders instead of lines to depict the hydrogen bonds, the “lineType” and “lineWidth” keywords have been replaced with “dashes” and “radius” (and the hydrogen bonds are now dashed by default). Full details are available with “help hbonds” or at this link: http://www.cgl.ucsf.edu/chimerax/docs/user/commands/hbonds.html <http://www.cgl.ucsf.edu/chimerax/docs/user/commands/hbonds.html> Unfortunately, the hydrogen bond computation is also slower than in Chimera 1. We are working on that. —Eric Eric Pettersen UCSF Computer Graphics Lab

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From Arun: Request for information
by Arun Prasad Chopra 23 Jun '17

23 Jun '17

Dear Sir, I was using Chimerax software to identify the residues (aminoacids and nucleotide) that are interacting and also if we can know the binding energy of this transcription factor with DNA motif. I would be thankful for helping me identifying the residues. The PDB file is enclosed Thanks and Best Regards Arun -- Arun P. Chopra, Ph.D. Associate Prof., Department of Biotechnology Hindustan College of Science and Technology, Farha, Mathura 281 122 UP, India Cell # + 921 969 7932, 956 800 6057 http://hcst.edu.in/ http://www.sgei.org/

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