- ChimeraX-users - RBVI Mailing Lists

New color picker alpha channel and custom color
by Daniel Asarnow 30 Nov '20

30 Nov '20

I noticed in a recent ChimeraX build the color picker has been simplified: [image: image.png] It seems we can still set the alpha channel within the "custom" color dialog, but the default color there is some shade of red regardless of the currently selected color. Could the custom dialog start at the current color by default? Setting the alpha channel via the picker is the fewest number of clicks, and starting at the current color will make slight adjustments much easier as well. Best, -da

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Problem with C2 symmetric assemblies
by Y. Mutum 30 Nov '20

30 Nov '20

Hi I have a a C2-symmetric pdb: 1be3 and have created a symmetric assembly using the command. >>> sym #1 assembly 2 newModel false The idea is to superimpose Chain /C of 1be3 and its symmetry partner with that of 3cx5 (corresponding chains -C and N) to get of deviations b/w the chains. However, when I try to 'match #1/C with #2/C, then I am getting only half of the C2 symmetric assembly superimposed. Is there a way to superimpose both of the chains-C of 1be3 to 3cx5? I could open the model 1be3 twice and then superimpose to the equivalent subunits (chains C and N) of 3cx5, one at a time. But the resulting superimposed assembly 1be3 (from 2 different models) is not going to be the C2 symmetric. In short, for 1be3: pdb, is it possible to rename the symmetry mate with different chains and get the C2 symmetric assembly as a single model? Say, for this new 1be3 C2-symetric assembly, you rename the second symmetry partners chains - Chain C as C1, Chain B as B1 for example in that new model. The idea is to have a C2 symmetric model with different chains, so that it can be compared with other models easily. Thanks Yaikhomba

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User defined color values for each residue/position
by Niccolò Arecco 30 Nov '20

30 Nov '20

Hi, I’m using ChimeraX to visualise the structure of a complex of 4 proteins. I generated a sequence alignment of protein sequences of 1 of the 4 proteins and at each column (amino acid) of the multi protein alignment I assign a score from 0 to 1, where 0 represents no sequence conservation and 1 represent perfect sequence conservation. I’d like to colour-code these values on a publicly available structure. Can I do it with ChimeraX? I tried to google a bit and read the docs but couldn’t fine a way. The input “colouring” file could be something like this tab delimited file: #POS AA SCORE 1 M 0.2 2 V 0.5 …. n N 0.8 But I can reshape it in a better format if necessary. If this is not possible to do it with ChimeraX are you aware of any other tool / software that would allow me to do this? In the end I’d like to be able to do something like ConSurf (https://consurf.tau.ac.il <https://consurf.tau.ac.il/>) does but I’d like to avoid if possible always having to use the web interface as I’d like to semi-automatise this process for every protein in the complex at least. Thanks a lot! Best wishes Nicco

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Coloring pdb surface by different colors
by Y. Mutum 27 Nov '20

27 Nov '20

Hi I have a pdb with 10 TMH (single polypeptide protein, so only 1 chain in pdb). The first TMH are colored in green and the rest in yellow. Is there a way to create a surface that consists of both these colors? i.e. Surface corresponding to TMH's 1-5 is colored in green, while the surface corresponding to TMH's 6-10 in yellow? I tried the surface command option but it seems to color the entire surface in a uniform color. Any suggestions would be very helpful. Thanks Yaikhomba

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Measuring Angles in ChimeraX
by Y. Mutum 27 Nov '20

27 Nov '20

Hi I am trying to measure angles between three atoms using ChimeraX by typing >>> angle #1/a:1001@FE, #1/d:1001@FE,#1/a:141@C However, the log reports: angle #1/a:1001@FE, #1/d:1001@FE,#1/a:141@C Unknown command: angle #1/a:1001@FE, #1/d:1001@FE,#1/a:141@C I have also tried to check if 'angle' is a valid command in the ChimeraX window I have opened. >>>usage angle In Log ---> "angle" is not a command name However, angle does seem to be a valid command in ChimeraX. In the documentation here -- http://www.cgl.ucsf.edu/chimerax/docs/user/commands/angle.html. I am using ChimeraX-1.0 ( version: 1.0 (2020-06-04)) I might have missed things out - Could you please give an idea of how i could measure angles using the command line in ChimeraX? Thanks Yaikhomba

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Build DNA structure in Chimera X
by Andreas Göransson 27 Nov '20

27 Nov '20

Dear Chimera X users, I have recently switched to Chimera X from the previous version. Do anyone know if there still is a possibility to build DNA structures as in the previous versions of Chimera? THanks in advance, Andreas Best regards Andreas Göransson PhD Student ITN Linköping University Phone +46 11 36 30 79 Visiting address: Hus Kopparhammaren, G518, Campus Norrköping

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Use of EnumOption
by Daniel Esteban Palma Igor 26 Nov '20

26 Nov '20

Hi, when using the chimerax.ui.options.EnumOption, are you supposed to create a subclass that specifies the attributes "labels" and "values"? the documentation doesn't say anything about it. Regards, Daniel Palma Igor

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access to private chimeraX github
by Johannes Maier 25 Nov '20

25 Nov '20

Hi there, I really like chimeraX and I would like to have access to the github to play around more. Thanks so much in advance, Cheers, Johannes

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Specify GPU id for ChimeraX
by Shasha Feng 25 Nov '20

25 Nov '20

Hi, Is there any way to specify which GPU device for ChimeraX to run on? Currently, it uses the default GPU 0, which can disturb the existing jobs. Thanks. Best, Shasha

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Re: [chimerax-users] Set up to take pictures of structure with a specific angle
by Elaine Meng 24 Nov '20

24 Nov '20

Hi Emilie, How to use the command is shown in the "view matrix" help: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#matrix> There is no colon, you would want a command something like the following, all on one line (the Mail app may show it as broken into multiple lines but it should all be one line): view matrix camera -0.97114,-0.2031,0.12509,57.651,-0.030537,0.62598,0.77924,221.24,-0.23657,0.75293,-0.61412,-21.353 I hope this helps, Elaine > > On Nov 24, 2020, at 10:31 AM, EMILIE MONTELLIER <emilie.montellier(a)univ-grenoble-alpes.fr> wrote: > > Dear Elaine, > > Thanks for your answers, it really helps me to understand how to use ChimeraX. > > For the question 2 > I manage to get the camera matrix by using view matrix in the command. Then I moved my structure and tried to apply the camera matrix I had, but I did not suceed. > I did view matrix :the number obtained in camera position > Here is a picture of the log : > Please do you know what I did wrong? > > Thanks by advance for your help, > Best regards, > > Emilie > > > De: "Elaine Meng" <meng(a)cgl.ucsf.edu> > À: "EMILIE MONTELLIER" <emilie.montellier(a)univ-grenoble-alpes.fr> > Cc: "chimerax-users" <chimerax-users(a)cgl.ucsf.edu> > Envoyé: Mardi 24 Novembre 2020 17:09:33 > Objet: Re: [chimerax-users] Set up to take pictures of structure with a specific angle > > Hi Emilie, > (1) Cartoon thickness. You would use the "cartoon style" command to change the ribbon dimensions and shape. It can be done separately for helix, strand, and coil. For example: > > cartoon style coil thickness 1.0 > > There are many options, see: > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/cartoon.html#style> > > (2) Multiple images from different sessions with same orientation. > > (A) If all your different sessions were made with either the same starting structure (same PDB file) or structures that were already fit on each other when they were opened, you could get matrix from the view that you want and apply the matrix to all the others. You would use "view matrix" without arguments in the session that already has the view you want, to report the camera matrix in the Log. Then you would use "view matrix" specifying that camera matrix in your other sessions to put them into the same view. > > (B) If all your different sessions were made with different PDBs that weren't already fit on each other, then I believe the only way is to include a reference structure in each one, make sure the reference structure is in the position you want as in (A) above, and match the structure for the image onto the reference structure (e.g. with matchmaker or align), and then hide the reference structure. > > 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 24, 2020, at 12:45 AM, EMILIE MONTELLIER <emilie.montellier(a)univ-grenoble-alpes.fr> wrote: > > > > Dear ChimeraX users, > > > > I have worked on p53 structure, and the goal was to highlight certain residues on the structure. I have about 10 files of the same p53 structure (same PDB) with different groups of residues highlighted and now I would like to take pictures of them with the same display of the protein (same angle, rotation) in order to compare the 10 pictures together on a same figure. Is there a way to copy the angle/rotation of one p53 structure, and to apply it to another p53 structure? > > > > Also, is there a way to increase specifically the thickness of what is not alpha helix or beta sheet (the kind "spaghetti" structure)? > > > > Thanks by advance for your help, > > Regards, > > Emilie

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Set up to take pictures of structure with a specific angle
by EMILIE MONTELLIER 24 Nov '20

24 Nov '20

Dear ChimeraX users, I have worked on p53 structure, and the goal was to highlight certain residues on the structure. I have about 10 files of the same p53 structure (same PDB) with different groups of residues highlighted and now I would like to take pictures of them with the same display of the protein (same angle, rotation) in order to compare the 10 pictures together on a same figure. Is there a way to copy the angle/rotation of one p53 structure, and to apply it to another p53 structure? Also, is there a way to increase specifically the thickness of what is not alpha helix or beta sheet (the kind "spaghetti" structure)? Thanks by advance for your help, Regards, Emilie ------------------------------- Emilie Montellier, PhD MSCA Post-doctoral Researcher Institute for Advanced Biosciences - Grenoble, France Prof. Pierre Hainaut's laboratory Tel: +33 (0)4 76 54 95 76 Email: emilie.montellier(a)univ-grenoble-alpes.fr

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Problems to save my file
by EMILIE MONTELLIER 22 Nov '20

22 Nov '20

Dear ChimeraX Users, I am a new user of ChimeraX and I struggled with saving my files. I have a very naive question. I have downloaded a PDB file for p53 protein structure, then I did some modifications of the structural representation using ChimeraX. Then, I would like to save my file, with this new representation to work on it later. The problem is when I save and open again, it shows the representation from the PDB I originally downloaded, but without the work I have been doing on it. In other words: which settings should I use to save my file to keep all the visual modifications I have been doing? I would like to open the file on Chimera later, and continue my work on this file. Thanks by advance for your help, Regards, Emilie ------------------------------- Emilie Montellier, PhD MSCA Post-doctoral Researcher Institute for Advanced Biosciences - Grenoble, France Prof. Pierre Hainaut's laboratory Tel: +33 (0)4 76 54 95 76 Email: emilie.montellier(a)univ-grenoble-alpes.fr

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Animation feature in ChimeraX?
by Eric Pettersen 21 Nov '20

21 Nov '20

> Begin forwarded message: > > From: "Tweten, Rodney K. (HSC)" <Rodney-Tweten(a)ouhsc.edu> > Subject: Animatin feature in ChimeraX? > Date: November 20, 2020 at 10:05:00 AM PST > To: "chimerax-users(a)cgl.ucsf.edu" <chimerax-users(a)cgl.ucsf.edu> > > > Hi, > I have used Chimera for years for my publications and for generating animations for lectures and invited talks. I found the animation feature incredibly easy to use and intuitive. However I did not find a similar feature in ChimerX. I read about the Morph command but to me this seems much more complicated to use and much less intuitive. Is there a graphical interface to the Morph command or is this going to remain a command line feature only? I often use the animation feature of chimera to morph between two structural states, which is really easy. > Cheers, > Rodney Tweten, Ph.D. > George Lynn Cross Professor > Presidential Professor > > "Anti-intellectualism has been a constant thread winding its way through our political and cultural life, nurtured by the false notion that democracy means that my ignorance is just as good as your knowledge.” > Isaac Asimov > > BMSB-1053 > 940 Stanton L. Young Blvd. > The University of Oklahoma Health Sciences Center > Oklahoma City OK 73104 > USA > Work phone: 405 271-1205 > Web page: https://basicsciences.ouhsc.edu/mi/Faculty-and-Staff/Primary-Faculty/rodney… <https://basicsciences.ouhsc.edu/mi/Faculty-and-Staff/Primary-Faculty/rodney…> > Skype: toxlab1

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ChimeraXClassifier platform attribute
by Daniel Esteban Palma Igor 21 Nov '20

21 Nov '20

Hi, I have a command that will work in mac and linux but not in windows, Should I create a separate ChimeraXClassifier for linux and mac with the corresponding platform attribute or there is a way to create only one ChimeraXClassifier for both? Regards, Daniel Palma Igor

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Transparency for atoms selected only
by Gabriele Cerutti 21 Nov '20

21 Nov '20

Hello, I am trying to display transparency only for selected residues in my protein model but I am having a hard time trying to restrict the transparency only to the selected set of atoms (it sets the transparency to all residues). Do you have any suggestions and/or examples about this? Thanks, Gabriele

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Saving biomt record for generated icosahedral
by Moustafa, Ibrahim M. 20 Nov '20

20 Nov '20

Hi all, I built a full icosahedral model from ASU in chimeraX, how can I save the coordinates and BIOMT record of the generated full-model? Thanks for helping. Ibrahim

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Re: [chimerax-users] [Chimera-users] color by zone in chimeraX
by Elaine Meng 20 Nov '20

20 Nov '20

Hi Pranav, I’m Cc'ing the chimerax-users(a)cgl.ucsf.edu list (recommended for ChimeraX questions). I believe the problem is that when coloring the chains you are using “target c” which means to color only cartoons, whereas coloring by zone uses the atom colors. Since you only colored the cartoons, the atoms probably still had heteroatom color-coding. If you use “target ac” instead (even if the atoms aren’t shown), then as long as the color zone distance is big enough, I think you will get the color zones you expect. <http://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#simple> <http://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#zone> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Aug 20, 2019, at 10:54 AM, Pranav Shah <p.shah.lab(a)gmail.com> wrote: > > Hi Elaine and Co., > > I am trying to color a virus map with the relevant pdb file, the > series of commands I am running are as follows, > open virus.mrc > open virus.pdb > color /A plum target c > color /B lightgreen target c > color /C dodger blue target c > color zone #1 near #2 dist 3 > However, the resultant surface is rendered in splotches of red and > blue, which leads me to think the it is coloring the surface using > atom type. Could you tell me how I can get Chimera X to color the > surface using the colors of the chains only? FYI, color by zone works > flawlessly in chimera. > > Cheers, > Pranav

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tips on how to use the "bond rotation" right mouse tool
by M. Elizabeth Stroupe 19 Nov '20

19 Nov '20

Hi all, I am working on a little side project to use ChimeraX with high school students to explore protein structures. I am looking for tips on how to make the program as intuitive as possible! I can't seem to make the "bond rotation" tool work easily. I gather you should be able to just highlight that, depress the right button, and move the mouse over the bond you want to move. Sometimes it works and sometimes it doesn't. What am I doing wrong? (and other tips besides having students do some of your tutorials before starting the activity would be very welcome!) Thank you! Beth

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General question about MODELLER
by Moradkhan, Tiglath A 19 Nov '20

19 Nov '20

Hi I have a question about using MODELLER. I've built models of a protein that I'm currently studying and wanted to know if it's necessary to minimize regions of the protein that may have poor quality based on the QMEAN score. Or does MODELLER minimize these regions when building homology models? Thanks Tiglath

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question about lighting options
by Ryan Cammarota 18 Nov '20

18 Nov '20

Hi, I am wondering whether there is a simple way in ChimeraX to set one point (or atom) as a light source, which could allow for the shadows cast by the surrounding atoms to be visualized? Thanks for your help, Ryan

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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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