February 2021 - ChimeraX-users - RBVI Mailing Lists

Issue with ChimeraX
by Anas Khawaja 19 Feb '21

19 Feb '21

Hello, I am a postdoc research fellow at Karolinska Institute, Stockholm, Sweden. I have been using ChimeraX for quite sometime. I recently updated my MacBook (macOS Big Sur, version 11.2.1) and installed the latest version of Chimera X (version: 1.1.1). I am having an issue with the ChimeraX. Whenever I use graphics silhouettes on a model protein structure, it gives me tiny boxes all over the whole structure. Apparently, without graphics silhouettes the image is fine. It does the same when I use graphics silhouettes with the density map (surface representation with opacity). I am sending an image in attachment so you know how it is. I have tried reinstalling but the problem persists. Kindly let me know asap what is needed to make the software run normally. Thanks a lot for the help. Best regards, Anas. [cid:EA8EC179-1591-4C3B-AE48-AEE81A4FC329] N?r du skickar e-post till Karolinska Institutet (KI) inneb?r detta att KI kommer att behandla dina personuppgifter. H?r finns information om hur KI behandlar personuppgifter<https://ki.se/medarbetare/integritetsskyddspolicy>. Sending email to Karolinska Institutet (KI) will result in KI processing your personal data. You can read more about KI's processing of personal data here<https://ki.se/en/staff/data-protection-policy>.

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install on debian
by Francesco Pietra 18 Feb '21

18 Feb '21

Regrettably, even here ubuntu is implicitly taken as the standard for .deb packages, while ubuntu is not compatible with debian. Therefore, which ubuntu deb package, if any, is suitable to install chimerax on debian 10? thanks francesco pietra

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Re: [chimerax-users] [Chimera-users] Installing chimerax linux
by Greg Couch 18 Feb '21

18 Feb '21

This question is better answered on the chimerax-users mailing list. Debian 10's codename is Buster. The Ubuntu versions that are based on Buster are 18.04, 18.10, 19.04, and 19.10. So I'd recommend trying the ChimeraX release for Ubuntu 18.04. If you were using Debian 9, aka Stretch, try the Ubuntu 16.04 release, and if you are using Debian 11, aka Bullseye, try the Ubuntu 20.04 release. And please let us know if it works or not. The most likely problem is a dependency on a package that is only in Ubuntu. And it would be good to know if that is the case or not. -- Greg On 2/18/2021 8:15 AM, Francesco Pietra wrote: > Hello > I would like to change to chimerax, installing it on Debian (10 Buster) > > Regrettably, it has become practice to refer to ubuntu when .deb > packages are concerned. I would appreciate being informed which u. > version, if any, is suitable for Debian 10 > > thanks > francesco pietra > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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volume flip
by Boyer, Joshua A 18 Feb '21

18 Feb '21

Hello, I am new to chimera and trying to flip the handedness of a cryo density map. I have opened the *.mrc file in chimera and its current ID # is 1. It seems I should use the command 'vop zflip #1' based on the online documentation I could find. The error output says: "Expected a density maps specifier or a keyword". I am running the current ChimeraX (daily). Apologies if I am missing something simple, but I could use some assistance. Thank you in advance. ~J

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Sequence specification for comparative modelling
by Haselbach,David 17 Feb '21

17 Feb '21

Hi, I am trying to make a comparative model using modeler. I downloaded my sequence from uniprot and a homolog protein from the pdb. I associated the sequence with the homologe and the alignment is okay however there are definitely regions where there is no match at all. So when I run modeler it fails with the following output: get_ran_648E> Alignment sequence does not match that in PDB file: 1 ./6opc_1.pdb (You didn't specify the starting and ending residue numbers and chain IDs in the alignment, so Modeller tried to guess these from the PDB file.) Suggestion: put in the residue numbers and chain IDs (see the manual) and run again for more detailed diagnostics. You could also try running with allow_alternates=True to accept alternate one-letter code matches (e.g. B to N, Z to Q). I have been trying to figure out how exactly to specify the chain IDs and residue numbers but I really didn’t get it. May I ask you to provide an example please? Best, David

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Save image error
by Zhe Wang 17 Feb '21

17 Feb '21

Hi, I am trying to generate an image for a tomogram (1.6G). It can run through if I use a value that produces 33651412 triangles. But if I use my target level value, it will need 825273846 triangles and it threw the following error: (I am wondering if this is an edge case and how should that be dealt with if I want the image at my target level value?) Many thanks, Zhe PS: MacOS 11.01.1 with ChimeraX 0.9 Executing: save image test.map_z.jpeg supersample 3 width 1200 height 1200 Traceback (most recent call last): File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/ChimeraX_main.py", line 734, in init commands.run(sess, 'open %s' % arg) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/run.py", line 31, in run results = command.run(text, log=log) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2632, in run result = ci.function(session, **kw_args) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/open.py", line 64, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/models.py", line 604, in open session, filenames, format=format, name=name, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/io.py", line 477, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/io.py", line 431, in open_data models, status = open_func(*args, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/scripting.py", line 115, in open_command_script run(session, text) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/run.py", line 31, in run results = command.run(text, log=log) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2632, in run result = ci.function(session, **kw_args) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/save.py", line 61, in save fmt.export(session, filename, fmt.nicknames[0], **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/io.py", line 213, in export result = self.export_func(session, path, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/image.py", line 150, in save_image transparent_background=transparent_background) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 434, in image self.draw(c, drawings, swap_buffers = False) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 162, in draw self._draw_scene(camera, drawings) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 192, in _draw_scene shadow, multishadow = self._compute_shadowmaps(opaque_drawings + transparent_drawings, camera) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 541, in _compute_shadowmaps shadow_enabled = r.shadow.use_shadow_map(camera, drawings, self._shadow_bounds) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/opengl.py", line 1272, in use_shadow_map draw_depth(r, sdrawings, opaque_only = not r.material.transparent_cast_shadows) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1413, in draw_depth draw_opaque(r, drawings) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1394, in draw_opaque _draw_multiple(drawings, renderer, Drawing.OPAQUE_DRAW_PASS) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1405, in _draw_multiple d.draw(renderer, draw_pass) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 698, in draw self.draw_self(renderer, draw_pass) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 705, in draw_self self._draw_geometry(renderer, opaque_only = any_transp) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 770, in _draw_geometry ds.draw(self.display_style) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1575, in draw eb.draw_elements(etype, ni) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/opengl.py", line 2483, in draw_elements GL.glDrawElementsInstanced(element_type, ne, GL.GL_UNSIGNED_INT, eo, ninst) File "src/latebind.pyx", line 32, in OpenGL_accelerate.latebind.LateBind.__call__ File "src/wrapper.pyx", line 318, in OpenGL_accelerate.wrapper.Wrapper.__call__ File "src/wrapper.pyx", line 311, in OpenGL_accelerate.wrapper.Wrapper.__call__ File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/PyOpenGL-3.1.3b2-py3.7.egg/OpenGL/platform/baseplatform.py", line 409, in __call__ return self( *args, **named ) File "src/errorchecker.pyx", line 53, in OpenGL_accelerate.errorchecker._ErrorChecker.glCheckError OpenGL.error.GLError: GLError( err = 1281, description = b'invalid value', baseOperation = glDrawElementsInstanced, pyArgs = ( GL_TRIANGLES, 2475821538, GL_UNSIGNED_INT, None, 1, ), cArgs = ( GL_TRIANGLES, 2475821538, GL_UNSIGNED_INT, None, 1, ), cArguments = ( GL_TRIANGLES, 2475821538, GL_UNSIGNED_INT, None, 1, ) ) ReplyForward

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Coloring Atoms by Hydrohpobicity and Electrostatic potential
by Y. Mutum 16 Feb '21

16 Feb '21

Hi I tried looking up on colouring atoms by hydrophobicity/ electrostatic potential, but couldn't find a way to work in my current model. So, please excuse me if this is redundant. I am working with a pdb: 6j5k and was thinking of a way to color the atoms by hydrophobicity. From this, the idea is to also use this atomic model to color a map (a cryoEM map MRC format) based on hydrophobicity, using the command 'color zone'. First, I tried to generate a 'mlp' using the command: >>> mlp #1 map true color true Even after saving the volumes in .mrc format, I am not sure how to load them up to 'color the atoms by hydrophobicity'; the command 'color sample' only seems to accept the surfaces for colouring. I also looked up coloring by attribute - but the hydrophobicity/ electrostatic doesn't seem to be a part of it. Also, there are lots of subunits/ chains, so is there a more straightforward way to load these hydrophobic-potential-maps later and color the atoms by hydrophobicity? In this particular case, I am trying to color the 'whole' pdb model and the cryo-EM map by hydrophobicity EMD-0667<https://www.emdataresource.org/EMD-0667>. Any workaround suggestions would be helpful for electrostatic too. Thanks Yaikhomba

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Double and triple bond sticks
by Ruben Meerman 16 Feb '21

16 Feb '21

Dear ChimeraX, Greetings from Australia. I use ChimeraX animations to teach elementary school children how food is converted into the CO₂ we exhale, so: A) thank you for this invaluable resource B) is there any way to display double and triple bonds? And, if not, are you planning to add this feature in future versions? C) apologies for repeating this question - originally asked by Chase Smith (28 November 2019) - but I couldn’t find a response Many thanks in advance, Ruben ______________________ Ruben Meerman M: 0414 680 271 E: rubenmeerman(a)me.com

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win10 chimeraX1.1 cannot open after adding a RAM to computer
by Jianping Wu 14 Feb '21

14 Feb '21

Hi all, I cannot open chimeraX1.1 in my PC after I adding a memory to the computer (Win10 system). All other programs in my PC are not affected. The GUI just did not show up after I click the icon. There was no error message. The wired thing was even after I removed the added memory, I still cannot open it. Re-installation of chimeraX was also not helpful. Can anyone help me with it? Thanks a lot! Jianping

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Replacing regular residues with unusual ones
by anaa2 14 Feb '21

14 Feb '21

Hi, In ChimeraX can a regular residue be replaced with an unusual one using the swapaa function(pdb code 2MR)? Best wishes, Noor

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ChimeraX-users February 2021