- ChimeraX-users - RBVI Mailing Lists

ChimeraX: chashes in no-gui execution
by Enrico Martinez 17 Jun '22

17 Jun '22

Dear ChimeraX users! I noticed that sometimes ChimeraX crashes while being executed in batch mode using bash script. Here is an example of my script that calculates hbonds and contacts between protein and ligand open mypdb.pdb #calculate h-bonds and contacts in each frame hbonds #1.1-24&protein restrict #1.1-24&ligand coordsets false interModel false makePseudobonds false log true distSlop 0.5 angleSlop 20 intraRes false saveFile hbondsALL_rep1.log clashes #1.1-24&protein& :41,49 restrict #1.1-24&ligand overlapCutoff 0.3 interModel false makePseudobonds false log true intraRes false saveFile contactsALL_rep1.log wait wait exit as you may see I added two times wait in the end of the script that could reduce the frequency of crashes. May you specify what is the default value for each wait (in seconds??) and how I could use just one wait command to set up the pause in the proper way? Many thanks in advance! Cheers Enrico

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Centos7 version of ChimeraX version 1.4 possible?
by Martin Moche 16 Jun '22

16 Jun '22

Dear ChimeraX developers, Thanks for an outstanding piece of software! Is it possible to have a CentOS7 variant of version 1.4 of ChimeraX? Best regards, Martin Head of Macromolecular X-ray Crystallography<https://ki.se/en/mbb/psf-mx> | Protein Science Facility<https://ki.se/en/mbb/protein-science-facility> Medical Biochemistry and Biophysics<https://ki.se/en/mbb/department-of-medical-biochemistry-and-biophysics> 171 65 Solna | Solnavägen 9 +46 8 524 868 43 | +46 73 322 93 27 martin.moche(a)ki.se<mailto:martin.moche@ki.se> | ki.se<https://ki.se/> ______________________________________ Karolinska Institutet - a medical university När du skickar e-post till Karolinska Institutet (KI) innebär detta att KI kommer att behandla dina personuppgifter. Här 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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ChimeraX 1.4
by Eric Pettersen 10 Jun '22

10 Jun '22

UCSF ChimeraX version 1.4 has been released! ChimeraX includes user documentation and is free for noncommercial use. Download for Windows, Linux, and MacOS from: https://www.rbvi.ucsf.edu/chimerax/ This will be the last release to support macOS 10.14 (Mojave). Also, ChimeraX 1.4 is not available for CentOS 7, Ubuntu 16.04 and 18.04 because the Qt 6 window toolkit does not support those older Linux distributions. Updates since version 1.3 (Dec 2021) include: - search/retrieve from EBI AlphaFold DB 3rd release, ~1 million structures - display AlphaFold predicted aligned error (PAE) plots - can BLAST UniRef100,90,50 (+ previous choices AlphaFold, PDB, NR) - AlphaFold prediction of multimers (of limited size) on Google Colab - independent centers of rotation available as mouse mode - join models with Build Structure tool or command - define axes for display and/or use in measurements - increase/decrease VDW radii relative to their current values - switch PDB residue numbering scheme (author/canonical/uniprot) - align sequences with Clustal Omega or MUSCLE - calculate % identity in sequence alignments - window toolkit updated to Qt 6.2.3 from 5.15.2 For details, please see the ChimeraX change log: https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog

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Saving PDB file as a string
by Sophie Liu 08 Jun '22

08 Jun '22

Hi, My organization has some extra information at the end of a PDB file that I would like to be printed onto the Log Console of ChimeraX. I am currently writing a bundle to do so by adding a command (however if this is best implemented by overriding the open command for PDB files then I would switch to that). I am wondering how I can have the bundle work like so: 1. the user types a command call it, "showdata" 2. the bundle would read all Models (that are pdb files) that are being displayed 3. for each model it would read the PDB text file, and say go to indices 200-251 of the string and display that in the Log console I hope this makes sense. I am mainly struggling on how to access the original PDB text of the model. Best, Sophie

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Licensed software source
by Jeya Priya Senthilkumaran 07 Jun '22

07 Jun '22

Hi Community, To use ChimeraX licensed software. I have few queries Do we have a separate source {tar file} to be downloaded or the same source from https://www.cgl.ucsf.edu/chimerax/download.html should be used? While purchasing the license, will we be provided with separate source to download the software? We have bought license, now we need to upgrade to newer version of ChimeraX ,do we have instructions to upgrade to the newer version? In case, we have installed open source of the software, how should we upload the license to the ChimeraX? Kind Regards, Jeya Priya Scientific Cloud Computing [cid:image001.png@01D874F0.89D1F100]<https://www.zifornd.com/> [cid:image002.png@01D874F0.89D1F100] M +91 8098223555 [cid:image003.png@01D874F0.89D1F100] www.zifornd.com<http://www.zifornd.com/> [cid:image004.png@01D874F0.89D1F100] IST (Time Zone) [cid:image005.png@01D874F0.89D1F100] Follow us on [cid:image006.png@01D874F0.89D1F100]<https://www.linkedin.com/company/zifo-technologies/> ******************* CAUTION ******************* This e-mail is intended exclusively for the individual(s) to whom it is addressed and may contain information that is PRIVILEGED and CONFIDENTIAL. If you are not the intended recipient, please notify the sender and delete the original message. Further, you are not to copy, disclose or disseminate this e-mail or the information contained to any other person and any such actions are unlawful. Zifo Technologies has taken every reasonable precaution to ensure that this e-mail and attachment(s) has been swept for viruses, but is not liable for any damage you may sustain as a result of any virus in this e-mail. You should carry out your own virus checks before opening the e-mail or attachment(s). Zifo Technologies is neither liable for the proper and complete transmission of the information contained in this e-mail nor for any delay in its receipt. *************************************************

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Save the map after surface dust
by Dai, Xin 07 Jun '22

07 Jun '22

Dear ChimeraX developers, I'm trying to save a density map following the command "surface dust". However, the map saved remains to be the original one. Is there any command to save the cleaned map? I found this old post http://www.cgl.ucsf.edu/pipermail/chimera-dev/2015/001263.html asking the same question using Chimera. But unfortunately, it's not working for me. Thank you, Xin

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Analog of Chimera "addcharges" command in ChimeraX
by Rafi Brent 06 Jun '22

06 Jun '22

To whom it may concern, I have about 20,000 pdb files to which I'd like to add Hydrogens, add partial charges, and convert to the mol2 format using either Chimera or ChimeraX. I have not had much success with Chimera, as the process slows down quite drastically over time when run through the GUI, and when I run Chimera from the terminal (using chimera --nogui python_script.py), I run into errors with ANTECHAMBER that do not occur when my script is run through the GUI. I'll write to the Chimera support email with more details, and I'd appreciate any advice if you have any, but based on these errors I'm thinking that there is likely a better way to perform this task using ChimeraX. I noticed that the "addcharges" command no longer exists in ChimeraX, and the "write" command which I was using to convert to mol2 files in Chimera appears to have been replaced as well. Because of this, any recommendations about how to run my operation using the closest analogs to the original Chimera methods would be greatly appreciated. Thanks so much for any advice you may have. Sincerely, Rafi Brent

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Docking window for html viewer automacially
by Shubham Devesh Ramgoolam 03 Jun '22

03 Jun '22

Hi all, I hope you are doing well. I am using the following code to open chimeraX along with an HTML file when a condition is met: subprocess.call([path_chimeraX, path_html]) Now, in this scenario, is it possible include some codes(perhaps as arguments for subprocess?) that will dock the window for the HTML viewer automatically while also hiding the log and command line interface upon startup of chimeraX? Or should I use a different approach? Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

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Rescaling IMOD segmentation models in ChimeraX
by Martinez, Matthew 02 Jun '22

02 Jun '22

Hi everyone, I have a question regarding the rescaling of data in ChimeraX. I'm depicting a subtomogram average at their aligned positions in a tomogram, which doesn't contain scaled pixel information, and I want to also load in IMOD segmentation data to depict with the subtomogram average. I'm able to readjust the pixel size of the tomogram easily with the Map Coordinates dialog box, but is there a way to rescale IMOD segmentation models once in ChimeraX? I can do this within IMOD, but it would be more convenient to do it in ChimeraX with the volume. Thanks in advance for any help! Best regards, Matt

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Isolde | ARG Sidechain Bond Angle Outliers
by Anderson, Jacob 31 May '22

31 May '22

I have been using Isolde inside Chimerax 1.3 - it works fantastic! However, when I go to validate on OneDep, invariably all the ARG have outliers, specifically the NE-CZ-NH1 bond angle. Has anyone else observed this and overcome it? Perhaps something wrong with my build?

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ChimeraX - XMAS pluggin modification questions
by Moya Clark, I.O. de (Isabel) 31 May '22

31 May '22

Good morning, I am a student intern at the Richard Scheltema Laboratory, and I am going to be continuing with the modification of the XMAS bundle submitted to ChimeraX recently. Right now, we are trying to extend the bundle to be able to extract specific distances between specific amino acids for two different proteins but for a molecular dynamics simulation. Either by loading a trajectory coordinates + topology files or by using the “morph” command and then “coordset slider”. So, the idea would be to extract the distances between the alpha carbons, of a set of pre-selected amino acids, in each frame of the simulation. Do you have any suggestions about any modules or methods that I should look into to extract this information in each frame? I saw there is a CooordSets class but I do not know if this would be the right way to go about it. Kind regards, Isabel de Moya Clark

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no text in log gui after ubuntu 22.04 upgrade
by Sean Connell 30 May '22

30 May '22

Hi, I was wondering if you have some suggestions for me to solve a problem I have after upgrading to ubuntu 22.04. I am running UCSF ChimeraX version: 1.3 (2021-12-08) and after upgrading ubuntu the log window in the GUI has no text. If I use the command "log save chimerx.html" and open chimerax.html in a browser I can see everything I expect in the log. It is just not being displayed. I installed using the Ubuntu 20.04 (Linux) 64-bit deb on the download page. many thanks for your help in advance sean -- --------------------------------- Sean Connell, PhD Ikerbasque Associate Structural Biology Unit, BioCruces Bizkaia Health Research Institute, Plaza Cruces s/n, 48903, Barakaldo, Spain Phone: +34 634 623 493 sean.connell(a)gmail.com https://www.biocrucesbizkaia.org <https://www.biocrucesbizkaia.org/areas-investigacion/bc3.19> frozenribosomes.com ---------------------------------

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Filled helix tube when clipped
by Zheng Ruan 27 May '22

27 May '22

Dear ChimeraX users, I'm curious to know if there is a way to have the helix tube filled when after using the clip command? I know that the clip plane of surface representation can achieve this as found in this example (https://www.rbvi.ucsf.edu/chimerax/feature_highlights/pmc.png) However, I'm not able to make it when I display my structure in cartoon cylinder representation. I attached an example image that I made. Thank you for your input. Best, Zheng

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Nonstandard residues
by Abhilash Padvannil 27 May '22

27 May '22

Hi, I am trying to open PDB (multi subunit complex) from phenix refinement in ChimeraX. One of the chains is A7. While the PDB’s open normally in coot, ChimeraX recognizes a couple of chains as nonstandard residues and is showing XXXX for the entire length of the amino acid sequence (ALA as ALAA 7 , MET as META 7) and so on. The residues correspond to subunit with chain ID A4. Attached is the sequence view Please suggest how to fix this. Thanks Abhilash. [cid:10AB2EAB-7B93-4DBA-8BFF-7329E82724B0@mcb.ucdavis.edu]

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lighting Flat + ambiant Occlusion ?
by Thibault TUBIANA 27 May '22

27 May '22

Dear Chimera X community and developpers :) I would like to create a flat representation for a protein but with ambiant occlusion, a little bit like on the example joined (made with [ https://3dproteinimaging.com/ | https://3dproteinimaging.com ] ). Is it something that it is possible with ChimeraX ? I've been playing with the shaddows but the "flat effect" is disappearing then :/ Thank you :) Thibault. -- Thibault Tubiana, PhD Postdoctoral Fellow @ [ https://www.i2bc.paris-saclay.fr/equipe-interactions-and-assembly-mechanism… | IMAPP ] Institute for integrative biology of the cell ( [ https://www.i2bc.paris-saclay.fr/ | I2BC ] ) - CNRS UMR 9198

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chimerax-1.4-rc2022.05.25 generic Linux 64-bit doesn't work
by Xiaoguang Xue 26 May '22

26 May '22

Dear developers, It seems the most recent chimerax-1.4-rc2022.05.25 generic Linux 64-bit doesn't work correctly for me. I got the following errors: NOTE: Traceback (most recent call last): File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/runpy.py", line 197, in _run_module_as_main return _run_code(code, main_globals, None, File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/runpy.py", line 87, in _run_code exec(code, run_globals) File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/site- packages/ChimeraX_main.py", line 1021, in <module> exit_code = init(sys.argv) File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/site- packages/ChimeraX_main.py", line 573, in init from chimerax.ui import initialize_qt File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/site- packages/chimerax/ui/__init__.py", line 21, in <module> from .gui import MainToolWindow, initialize_qt, menu_capitalize File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/site- packages/chimerax/ui/gui.py", line 130, in <module> from Qt.QtWidgets import QApplication ModuleNotFoundError: No module named 'Qt' BUG: ModuleNotFoundError: No module named 'Qt' File "/home/test/Downloads/chimerax-1.4-rc2022.05.25/lib/python3.9/site- packages/chimerax/ui/gui.py", line 130, in from Qt.QtWidgets import QApplication _See log for complete Python traceback._ Best, XG

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Coordset command not working in nogui mode
by Shubham Devesh Ramgoolam 26 May '22

26 May '22

Hi all, I hope you are doing well. I have a python script for measuring the distance between aromatic rings of specific residues for different frames of a trajectory. To measure the distance, I am first defining centroids at the center of aromatic rings and then use the command distance. This process is repeated for each frame to be analyzed. To navigate between frames, I am using the command ‘coordset #1 {desired frame}’. When executing the script in no gui mode, the centroids are always defined with respect to the residue’s location in frame 1 even though the command coordset has changed the frame. In gui mode, the script only works if a delay is created between changing the frame and defining the new centroids. I introduced that delay by asking for a dummy user input (I ran the script from python Shell): run(session, 'coordset #1 ' + {new_frame}) y = input('dummy') run (session, 'define centroid /A:8 & aromatic-ring radius 0.3 color yellow mass false name d1’) My chimeraX version: 1.4rc202205060510 (2022-05-06) Should I be using a different command for changing frames of trajectories when in nogui mode? Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

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Display the boundary of a density map
by C.J. 25 May '22

25 May '22

Hi, If a similar function to chimera to show the boundary of a density map in ChimeraX? In Chimera, it is in "Volume viewer" > "Features" > "Data display options" > "Show outline box using color" option. Thanks! Jianhao

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relative position of a marker
by C.J. 25 May '22

25 May '22

Hi, I place a marker in a cryoEM map with "Volume Tracer" tool. How can I know the relative position of the marker to the origin or center of the map? Thank you! Best, Jianhao

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Surface Coloring of EM density maps by radius
by Das, Sayan 25 May '22

25 May '22

Hi, I'm trying to figure out if there is any way to color the electron density map by radius(something similar to the surface color feature on Chimera) in ChimeraX. I'm trying to color the map of a virus from the center to the outside of the capsid proteins using a series of color range based on its radius from the center. Is this feature available in ChimeraX? Any leads will be helpful. Thanks, Sayan.

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Executing a script in chimerax python shell for an interactive session
by Shubham Devesh Ramgoolam 25 May '22

25 May '22

Hi all, I hope you are doing well. I have a python script that allows the user to visualize specific residue pairs. Here is an overview of how the script functions: * Ask the user to input the path of a .cxs file (created previously) and a text file containing the pairs to be visualized * Print the names of the pairs along a uniquely assigned number * Ask the user to input a number in order to visualize the pair assigned to it To run the script currently, I have to do the following: i)Open chimerax ii)Show the shell iii) Call the script from the shell Now, is it possible to include some codes in the script that would allow me to just open chimerax, click on File -> Open -> this script, and then the shell would show up and the execution would continue there? Right now, if I ran the script using File -> Open -> this script, I would get this error: Traceback (most recent call last): File "C:/Users/Shubham/Desktop/this_script.py", line 8, in session_path = input('Enter file (.cxs) to be visualized with path: \n') RuntimeError: input(): lost sys.stdin Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

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How to get all values from Fit List table
by Ioannis Skalidis 25 May '22

25 May '22

Hello all, I am doing some fit searches in Chimera X and I would like to use the values reported not only for "Correlations and times found" (which is reported in the log and can be copied) but also the "Ave" and "Inside" values reported for each fit in the Fit list. But unfortunately, I cannot copy any of the values in the Fit List. Is there any workaround available so I can get all these values? Thanks a lot, Yiannis. -- Skalidis Ioannis, MSc Biochemistry & Cryo-EM Scientist PhD Candidate Kastritis Laboratory for Biomolecular Research Cryo-Electron Microscopy & Computational Structural Biology ________________________________________________ Martin-Luther-Universität Halle-Wittenberg Biozentrum, Room A.2.21 IWE ZIK HALOmem NWG III "Kryo-Elektronenmikroskopie an Membranproteinkomplexen" Weinbergweg 22, 06120 Halle tel: +49 345 5524986 web (Lab): https://blogs.urz.uni-halle.de/kastritislab/ web (HALOmem): https://www.halomem.de/en/

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Multi color information export for 3D printing in ChimeraX
by M. Elizabeth Stroupe 24 May '22

24 May '22

Hi- Is there a way to export the multi-color information in ChimeraX for 3D printing? I have figured out how to combine the .mtl and .x3d information in Chimera, but would like to use rendering in ChimeraX that is not available in Chimera. Thank you (and sorry if you have answered this a million times - I couldn't find it in the archive despite my best efforts!). Beth --- Dr. M. Elizabeth (Beth) Stroupe Professor, Department of Biological Science Director, Graduate Program in Molecular Biophysics Institute of Molecular Biophysics Florida State University Tallahassee, FL 32306

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Assembling 2 proteins
by SANTOSH RAMA BHADRA RAO TATA 24 May '22

24 May '22

Hi, I would like to create a pentamer, how can I assemble 5 different proteins subunits into a pentamer. I was trying to use matchmaker but I couldn't. can you please help me with some video how to get in use it or if there is any other way to use the software and create pentamer please let me know. Thanking you, With best wishes, Tata Santosh Rama Bhadra Rao, PhD Scholar, C/O Prof Helen Irving, La Trobe university, Bendigo, Vic-3550, Australia. Email: 19807877(a)students.latrobe.edu.au; S.Tata(a)latrobe.edu.au Phone: 0499263974

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(no subject)
by Andrea Dallapè 24 May '22

24 May '22

Dear ChimeraX Team, I would like to ask you if there's a simple and easy method (without using external software) to label the steric clashes, as in the attached image (the red line between the ball densities). Thank you for your help and attention! Andrea

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