- ChimeraX-users - RBVI Mailing Lists

Adding models as a group/subgroup using Python
by huybk81＠gmail.com 14 Dec '25

14 Dec '25

I tried to read the Programming API but was unable to find out. Right now: I created surface A1,A2,B1,B2,D1,D2, etc.. I added these surfaces in a list surfs = [] surfs.append(A1) surfs.append(A2) ... surfs.append(D2) session.models.add_group(surfs, name="All surface") This make A1,A2 as models #1.1,#1.2 etc Interestingly, I cannot even find the document for add_group. I learned this from ChimeraX recipes. Anyway, I want to organize the data a bit better to have it like this #1; Surface ---> #1.1 Surf A -------> #1.1.1 A1 -------> #1.1.2 A2 ---> #1.2 Surf B -------> #1.2.1 B1 -------> #1.2.2 B1 How can we do that? Best,

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ChimeraX Boltz prediction running eternally
by Sam Allen 10 Dec '25

10 Dec '25

Hello Tom and co., I am currently trying to use ChimeraX Boltz tool to predict the structure of some small ligands onto a GPCR and my prediction running timer just never stops. I initially attempted to install and run the tool on Windows but the install failed to import the mols folder properly multiple times (uninstall and reinstalled), after manually untaring the folder in Powershell it still didn't run (Timeout while submitting to MSA server). I then decided to switch over to my mac (M1 16GB) and while the install of Boltz in ChimeraX no longer had any error and the prediction didn't error either, the timer just continued to go up (to 26000 eventually). I figured the protein was too large (471 residues, makes sense), so I tried to rerun one of your test examples (8rf4, https://www.rbvi.ucsf.edu/chimerax/data/boltz-apr2025/runtimes.html) and still no prediction output after 20 minutes. I've tried switching from default compute device to GPU or CPU and still no difference. Additionally, in activity monitor it shows ChimeraX is taking up nearly no GPU or CPU usage, so I'm confused as to what is happening. Do you have any advice or know anything that might be going wrong that I can fix? Regards, Sam

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ChimeraX Boltz prediction running eternally or failing submission to MSA server
by Sam Allen 10 Dec '25

10 Dec '25

Hello, I am currently trying to use ChimeraX Boltz tool to predict the structure of some small ligands onto a GPCR and my prediction running timer just never stops. I initially attempted to install and run the tool on Windows but the install failed to import the mols folder properly multiple times (uninstall and reinstalled), after manually untaring the folder in Powershell it still didn’t run (Timeout while submitting to MSA server). I then decided to switch over to my mac (M1 16GB) and while the install of Boltz in ChimeraX no longer had any error and the prediction didn’t error either, the timer just continued to go up (to 26000 eventually). I figured the protein was too large (471 residues, makes sense), so I tried to rerun one of your test examples (8rf4, https://www.rbvi.ucsf.edu/chimerax/data/boltz-apr2025/runtimes.html) and still no prediction output after 20 minutes. I’ve tried switching from default compute device to GPU or CPU and still no difference. Additionally, in activity monitor it shows ChimeraX is taking up nearly no GPU or CPU usage, so I’m confused as to what is happening. Do you have any advice or know anything that might be going wrong that I can fix? Update: After this email I downloaded the daily ChimeraX version and attempted to run Boltz through that. Instead now the same error as the windows appeared (No authentication provided for MSA server; Failed to process; Skipping. Error: Too many failed attempts for the MSA generation request..) Below is the error in its entirety: Running boltz prediction failed with exit code 0: command: /Users/samuelallen/boltz22/bin/boltz predict /Users/samuelallen/Desktop/boltz_testingtesting123/testingtesting123.yaml --use_msa_server --accelerator gpu --no_kernels stdout: Boltz version 2.2.0 MSA server enabled: https://api.colabfold.com MSA server authentication: no credentials provided Checking input data. Processing 1 inputs with 1 threads. Generating MSA for /Users/samuelallen/Desktop/boltz_testingtesting123/testingtesting123.yaml with 1 protein entities. Calling MSA server for target testingtesting123 with 1 sequences MSA server URL: https://api.colabfold.com MSA pairing strategy: greedy No authentication provided for MSA server Failed to process /Users/samuelallen/Desktop/boltz_testingtesting123/testingtesting123.yaml. Skipping. Error: Too many failed attempts for the MSA generation request.. stderr: 0%| | 0/1 [00:00<?, ?it/s] 0%| | 0/150 [elapsed: 00:00 remaining: ?][A SUBMIT: 0%| | 0/150 [elapsed: 00:00 remaining: ?][AError while fetching result from MSA server. Retrying... (1/5) Error: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) Error while fetching result from MSA server. Retrying... (2/5) Error: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) Error while fetching result from MSA server. Retrying... (3/5) Error: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) Error while fetching result from MSA server. Retrying... (4/5) Error: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) Error while fetching result from MSA server. Retrying... (5/5) Error: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) Error while fetching result from MSA server. Retrying... (6/5) Error: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) SUBMIT: 0%| | 0/150 [elapsed: 01:04 remaining: ?] Traceback (most recent call last): File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/connectionpool.py", line 534, in _make_request response = conn.getresponse() ^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/connection.py", line 571, in getresponse httplib_response = super().getresponse() ^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/http/client.py", line 1395, in getresponse response.begin() File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/http/client.py", line 325, in begin version, status, reason = self._read_status() ^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/http/client.py", line 286, in _read_status line = str(self.fp.readline(_MAXLINE + 1), "iso-8859-1") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/socket.py", line 706, in readinto return self._sock.recv_into(b) ^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/ssl.py", line 1314, in recv_into return self.read(nbytes, buffer) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/ssl.py", line 1166, in read return self._sslobj.read(len, buffer) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TimeoutError: The read operation timed out The above exception was the direct cause of the following exception: Traceback (most recent call last): File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/requests/adapters.py", line 667, in send resp = conn.urlopen( ^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/connectionpool.py", line 841, in urlopen retries = retries.increment( ^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/util/retry.py", line 474, in increment raise reraise(type(error), error, _stacktrace) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/util/util.py", line 39, in reraise raise value File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/connectionpool.py", line 787, in urlopen response = self._make_request( ^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/connectionpool.py", line 536, in _make_request self._raise_timeout(err=e, url=url, timeout_value=read_timeout) File "/Applications/ChimeraX_Daily.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/urllib3/connectionpool.py", line 367, in _raise_timeout raise ReadTimeoutError( urllib3.exceptions.ReadTimeoutError: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/boltz/data/msa/mmseqs2.py", line 77, in submit res = requests.post( ^^^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/requests/api.py", line 115, in post return request("post", url, data=data, json=json, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/requests/api.py", line 59, in request return session.request(method=method, url=url, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/requests/sessions.py", line 589, in request resp = self.send(prep, **send_kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/requests/sessions.py", line 703, in send r = adapter.send(request, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/requests/adapters.py", line 713, in send raise ReadTimeout(e, request=request) requests.exceptions.ReadTimeout: HTTPSConnectionPool(host='api.colabfold.com', port=443): Read timed out. (read timeout=6.02) During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/boltz/main.py", line 581, in process_input compute_msa( File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/boltz/main.py", line 477, in compute_msa unpaired_msa = run_mmseqs2( ^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/boltz/data/msa/mmseqs2.py", line 201, in run_mmseqs2 out = submit(seqs_unique, mode, N) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/samuelallen/boltz22/lib/python3.11/site-packages/boltz/data/msa/mmseqs2.py", line 92, in submit raise Exception( Exception: Too many failed attempts for the MSA generation request. 100%|██████████| 1/1 [01:04<00:00, 64.69s/it] 100%|██████████| 1/1 [01:04<00:00, 64.69s/it] GPU available: True (mps), used: True TPU available: False, using: 0 TPU cores HPU available: False, using: 0 HPUs /Users/samuelallen/boltz22/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/logger_connector/logger_connector.py:76: Starting from v1.9.0, `tensorboardX` has been removed as a dependency of the `pytorch_lightning` package, due to potential conflicts with other packages in the ML ecosystem. For this reason, `logger=True` will use `CSVLogger` as the default logger, unless the `tensorboard` or `tensorboardX` packages are found. Please `pip install lightning[extra]` or one of them to enable TensorBoard support by default Regards, Sam

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Boltz run- Kd values
by Malik, Radhika 08 Dec '25

08 Dec '25

Hello, I am a Research Scientist at Mount Sinai School of Medicine, NY. I have run Boltz in ChimeraX on a protein-ligand complex, however, I am not able to locate the file for the predicted Kd values. Can you please direct me to the file/location? I am attaching a screenshot of what I see after the run. Thanks a lot, Radhika ________________________________ Confidentiality Notice: This electronic mail transmission and any documents, files, or previous email messages attached to it may contain confidential information and are intended solely for the use of the individual or entity to which they are addressed. If you are not the intended recipient, or a person responsible for delivering such information to the intended recipient, you are hereby notified that any further review, disclosure, copying, dissemination, distribution, or use of any of the information contained in or attached to this email transmission is strictly prohibited. If you have received this message in error, please notify the sender immediately by email, discard any paper copies, and delete all electronic files of the message. Thank you for your cooperation.

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NEED HELP TO INSTALL BOLTZ2 in CHIMERAX.
by Dr. V.N. Balaji 07 Dec '25

07 Dec '25

Subject: Bug Report: "Intel Mac" Error Blocking Boltz Install on Windows 11 (NVIDIA 3080 Ti) Dear ChimeraX Team, I am writing to report a platform detection bug in the Boltz installer within ChimeraX (Daily Build 1.12.dev202512040236). When attempting to install Boltz via the boltz install command on a Windows 11 system with a compatible NVIDIA GPU, the installation fails immediately with the following error: "Boltz requires newer Torch versions that are not available on Intel Macs." This appears to be a false positive in the installer's logic, erroneously flagging my Windows/x86_64 system as an unsupported Intel Mac. System Configuration: OS: Windows 11 Pro (x86_64) CPU: Intel Core i9-7940X GPU: NVIDIA GeForce RTX 3080 Ti (12GB VRAM, CUDA 12.x active) ChimeraX Version: 1.12.dev202512040236 (2025-12-04) Context & Troubleshooting: Verified Hardware: I have already successfully installed and verified boltz (v2.2.1) in a standalone PowerShell environment on this same machine; it runs protein-ligand docking with GPU acceleration without issue. Workarounds Attempted: I have tried running ChimeraX in admin mode, using different daily builds, and attempting to manually intervene with pip, but the internal installer aborts before package retrieval begins due to this platform check. Request: Could you advise on a command-line flag or manual workaround to bypass this platform check and force a Windows/CUDA installation? Alternatively, if this requires a patch to the installer script to correctly identify Windows environments, please let me know. Thank you for your assistance. Best regards, V.N. Balaji, Ph.D. Computational Chemist Bangalore, India vnbalaji(a)gmail.com | LinkedIn: vnbalaji

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Can ISOLDE-refined models be directly deposited to the PDB?
by man6ny＠virginia.edu 05 Dec '25

05 Dec '25

Dear all, Maybe an ignorant or previously-asked question... I believe most people refine cryo-EM models using e.g. Phenix real-space-refine before depositing them to the PDB. Is there a strict reason (practical or philosophical) why cryo-EM models refined in ISOLDE cannot be directly deposited without subsequent refinement in Phenix or Refmac? I have a high-resolution map (2.2 A) but the latter programs seem to actually make my model worse (e.g. Phenix tends to give me rotamers that are not supported by the experimental data). I would prefer to use the model refined in ISOLDE but perhaps I am missing something? Many thanks for your insight! Louis

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Opening multiple chimeraX windows at the same time?
by Choy, Jon 05 Dec '25

05 Dec '25

Hi Oliver and Tom or whom it may concern, I was interested in whether it is possible to open multiple .cxs files at the same time? I am comparing structural features across many different proteins and their corresponding maps—and it is very annoying to be only able to open one map and its protein at a time. Although it is possible to load multiple resolved structures and their maps into a single .cxs file, these structures all load onto different spots on the chimeraX interactive space—making side by side comparison a bit cumbersome. Assistance in this would be massively appreciated! Thank you so much and looking forward to hearing from you. Best, Jon

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Calcium ions labeled as solvent, not as ions
by Ute Roehrig 05 Dec '25

05 Dec '25

Hello, I am not sure if this is a problem in the structure or in ChimeraX or intentional, but I remarked that in PDB structure 7tba the calcium ions are labeled as "solvent" and not as "ions", although the element and atom type seem to be OK. I did not see the same in other PDB structures with calcium. Thank you for your help, Ute

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Subject: Request for Detailed Clarification on ChimeraX RMSD, Alignment Metrics, and Pruning Calculations
by EMMANUEL JAIME SIBAYAN 05 Dec '25

05 Dec '25

Hello, Good day. I am using ChimeraX for an academic research project involving protein structure comparison. Before proceeding with my analysis, I would like to request detailed clarification on how ChimeraX obtains specific structural comparison values. In particular, I would like to understand: how ChimeraX gets these values and what formulas or computational methods are used for each measurement. Specifically, I would like to ask about the following: 1. The recommended procedure for computing RMSD between two protein structures in ChimeraX, including the appropriate steps, commands, and settings to ensure a correct and reproducible measurement. 2. How ChimeraX determines aligned residue pairs during Matchmaker or similar alignment tools, including how residues are selected or excluded based on sequence alignment and structural fit. 3. The exact meaning and calculation method for “pruned atom pairs” in the alignment results. In particular, I would like clarification on the pruning process (for example, removal of atom pairs whose distances exceed a threshold) and how this affects the final reported values. 4. Whether RMSD in ChimeraX is calculated using all aligned atom pairs, pruned atom pairs only, or whether both values are available. I would also like to understand how to correctly interpret RMSD before pruning versus RMSD after pruning. 5. How ChimeraX performs structural alignment when the two sequences are identical but the predicted models have local deviations such as altered loops, turns, flexible regions, or insertions. 6. Recommended best practices when comparing three types of structures: • an experimental PDB crystal structure • an AlphaFold predicted structure • a Swiss-Model homology model 7. Any documentation, reference materials, or example workflows that explain the statistical reporting of structural comparison in ChimeraX, especially the following values: • RMSD, calculated as √(1/N Σ di²) • distance measurements between paired atoms, defined as √[(x1 − x2)² + (y1 − y2)² + (z1 − z2)²] • aligned residue counts • pruning thresholds and post-pruning atom pair counts This information will help ensure that the statistical evaluation in my study (including RMSD, aligned residues, and pruned atom pairs) is methodologically correct and consistent with ChimeraX standards. Thank you very much for your time and assistance. Your guidance will greatly improve the accuracy and reliability of my research analysis. Best regards, [Your Name] -- *The information or attachment(s) in this email is(are) strictly confidential and is(are) for the intended recipient only. Any unauthorized use, dissemination, or copy of this message or the information it contains is prohibited. The recipient has the responsibility to ensure the protection of any personal data included in this e-mail and its attachment(s). If you are not the intended recipient or you receive this email by mistake, please notify the sender immediately and delete the original message and attachment(s).*

2 1

bug report - pip list failure
by replacement2＠gmail.com 04 Dec '25

04 Dec '25

Hi, My apologies if this is not the best place to report a bug. There appears to be an issue with `pip list`, which may be caused by a typo in `pip.py`. Please see the traceback. It'd be great if someone can verify. Thanks. Traceback (most recent call last): File "/Users/cui5/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/cmd_line/tool.py", line 319, in execute cmd.run(cmd_text) File "/Users/cui5/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/commands/cli.py", line 3221, in run result = ci.function(session, **kw_args) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/cui5/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/commands/pip.py", line 71, in pip pip_cmd.appendf("list") ^^^^^^^^^^^^^^^ AttributeError: 'list' object has no attribute 'appendf' cui5

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Recording High Quality MD Trajectory Movie in ChimeraX
by Gourav Das 03 Dec '25

03 Dec '25

Dear ChimeraX users, I am recording the MD trajectory of a simulation as a movie in ChimeraX. However, the output quality of the movie is very low. How can I improve the quality of the movie? I would appreciate your guidance regarding this issue. Thank you for your support. With regards, Gourav Das Research Scholar Indian Institute of Technology Kharagpur West Bengal, India-721302 Mob: +91-6295251060 --

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RHEL/Rocky/AlmaLinux/etc 10 releases available
by Greg Couch 03 Dec '25

03 Dec '25

We are pleased to announce that you can now get 1.11 release candidates and daily builds for Red Hat Enterprise Linux 10 and derivatives. For example, Rocky 10 and AlmaLinux 10. A more complete list can be found on wikipedia, https://en.wikipedia.org/wiki/Red_Hat_Enterprise_Linux_derivatives. Since this is a new platform for ChimeraX, it hasn't been tested as thoroughly as the other platforms. We expect the RHEL 10 releases to be bug-for-bug compatible with the RHEL 9 releases, but there is a chance that they aren't. So please try one out and report any bugs you find. -- Greg

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Colouring Amino Acids Within A Selected Region
by Nusrat Tazkia 03 Dec '25

03 Dec '25

Hello ChimeraX developpers, I hope you are doing well. I was trying to colour each amino acid present within a selected region of my model and couldn't figure out how to do it. Could you please guide me on how to do it? I ran these commands (for examples for chains A and E) and have attached my model in this email as well: interfaces select /A contacting /E bothSides true color sel red Please let me know at your earliest convenience. Thank you, Nusrat Tazkia

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How to measure the correlation length of a map in ChimeraX
by 张楠 02 Dec '25

02 Dec '25

Dear ChimeraX Developers, I have an EM density map and need to measure its diameter and height. I used the "measure and color blob" tool, which displays the length, width, and height of the entire EM density when clicked. However, the values are measured around the entire density map, making them slightly larger than the actual diameter. Therefore, I tried using the "tape" tool to measure, but it is difficult to select two perfectly horizontal points for an accurate measurement. I would like to ask how to measure the correlation length of a map in ChimeraX. Looking forward to your answer, thank you! Best regards, Nan Nan Zhang zhangnan(a)nankai.edu.cn

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Alpha-fold-chimerax-coot - incompatibility
by Abhilash Padavannil 01 Dec '25

01 Dec '25

Hi All, I am having trouble with .cif files in Chimerax — I re-built the model (Model-Angelo) in coot using alpha-fold models for completion and saved it as a .cif file. When I open the file in Chimerax certain proteins in the complex show up differently and the their chain IDs are missing in the Chimerax list. Could you help me fix this ? Previously I was able to combine the individual alpha-fold models to a single in Chimerax .cif file. However, if I do local refinement in coot the chains go back to being different. Please suggest. Attached is the screen shot for reference. Thank you. [cid:d13d01b7-12bf-4117-8bbe-f63d6679629a@namprd08.prod.outlook.com]

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GPU/CUDA support for toolshed deep learning plugin
by HAWICKHORST, BRYAN 01 Dec '25

01 Dec '25

Hello, I am a student from Professor Jing He's lab at Old Dominion University. I am trying to enable GPU acceleration for our deep learning plugin, DeepSSETracer. The problem I am running into is that python in the chimerax environment cannot see cuda. Varying cuda versions seems to rule out including cuda as a dependency. Additionally, we would like to avoid custom cuda installations via the chimerax terminal, as it would greatly complicate installation for the users of our plugin. Is there a way to support cuda or GPU acceleration in another way (that ideally does not require user interaction with the chimerax terminal)? Or, could you point me towards tools that have managed to do this? I found this library, ONNX Runtime and wonder if it may be useful: https://onnxruntime.ai/docs/get-started/with-python.html#install-onnx-runti… Best regards, Bryan Hawickhorst Old Dominion University

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Permission to create winget manifest?
by Joshua Raphael Uy 25 Nov '25

25 Nov '25

Hi Chimerax Dev team, My name is Josh Uy. I'm a graduate student at Arizona State University, and I frequently use ChimeraX as a visualization tool on both Windows and Linux! I'm wondering if you guys would be ok if I were to submit a winget <https://github.com/microsoft/winget-cli> manifest for ChimeraX? ChimeraX is a wonderful piece of software that I am using for my Ph.D and having an automated way to get and install via cli package manager tools would be incredibly handy to have. I wouldn't mind being the guy responsible for maintaining this if approved. Thank you, Josh Uy

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Unable to restore session: need to install missing bundle
by GOVAERTS Cédric 25 Nov '25

25 Nov '25

Hi Team, I’m switching between computers and platforms, but now I try to reopen CXS session it fails and I get To restore session: install Animations bundle version 1.0 or newer Unable to restore session: need to install missing bundle I’ve tried the very last version of chimeraX (daily built). How can I solve this ? Thanks a bunch Cedric Prof. Cedric Govaerts, Ph.D. Universite Libre de Bruxelles Campus Plaine. Phone :+32 2 650 53 77<tel:+3226505377> Building BC, Room 1C4 203 Boulevard du Triomphe, Acces 2 1050 Brussels Belgium http://govaertslab.ulb.ac.be/

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command history pulldown very short
by Alan Cheung 25 Nov '25

25 Nov '25

Hi There - i’m using chimerax on mac. Whenever i try to view my command history, either by tapping the up cursor or using the pop-out window, i can only ever recall 16 previous commands despite being set to remember 500 commands. However, the command file in ~/Library/Application Support/ChimeraX/commands contains (at least) 500 commands. Can you help? Alan

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Unable to install boltz - please help
by Aggarwal, Aneel 25 Nov '25

25 Nov '25

Hello, I am a new user and trying to use boltz on my iMac (Tahoe OS) and get the error below. Any suggestions? Thanks, Aneel Successfully created Boltz Python virtual environment /Users/aneel/boltz22. Now installing Boltz and required packages from PyPi. This may take tens of of minutes since Boltz uses many other packages totaling about 1 Gbyte of disk space including torch, scipy, rdkit, llvmlite, sympy, pandas, numpy, wandb, numba... /Users/aneel/boltz22/bin/python -m pip install https://github.com/RBVI/boltz/archive/chimerax_boltz22.zip Collecting https://github.com/RBVI/boltz/archive/chimerax_boltz22.zip Using cached https://github.com/RBVI/boltz/archive/chimerax_boltz22.zip Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' INFO: pip is looking at multiple versions of boltz to determine which version is compatible with other requirements. This could take a while. ERROR: Could not find a version that satisfies the requirement torch==2.7.1 (from boltz) (from versions: 2.0.0, 2.0.1, 2.1.0, 2.1.1, 2.1.2, 2.2.0, 2.2.1, 2.2.2) ERROR: No matching distribution found for torch==2.7.1 [notice] A new release of pip is available: 24.0 -> 25.3 [notice] To update, run: /Users/aneel/boltz22/bin/python -m pip install --upgrade pip Boltz installation failed. See ChimeraX Log for details

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Activation webcam macos sequoia MacBookAir M3 CimeraX 1.10
by GIUSEPPE DOMENICO TOCCHINI VALENTINI 25 Nov '25

25 Nov '25

Hello, I am trying to activate the webcam but I get the following message: [Screenshot 2025-11-25 alle 15.53.15.png] The application does not appear on the camera preferences/privacy. Do you have any suggestion? Thank you in advance. Giuseppe

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Fwd: Boltz predictions and SMILES
by Eric Pettersen 25 Nov '25

25 Nov '25

> Begin forwarded message: > > From: Krishnan Raman <RKrishnan(a)BIOCRYST.com <mailto:RKrishnan@BIOCRYST.com>> > Subject: RE: Your message to chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> awaits moderator approval > Date: November 25, 2025 at 8:19:02 AM PST > To: "chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>" <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> > > > Hi Guys, > This is about the behavior of smiles uploaded for boltz predictions. Some of the small molecule structures are incorrect after the predictions. My cyclohexyl ring was flattened to a benzene like ring; my protonated amine group in a benzyl amine ended up looking like a cyano group. Anything we can do about it? > Thanks > Krish > CONFIDENTIALITY NOTICE > > This email, including any attachments, may contain confidential or legally privileged information that is intended only for the individual or entity to whom it is addressed. If you are not the intended recipient, please be advised that any dissemination, distribution or copying of this email and any attachment is strictly prohibited. If you have received this email in error, please reply to the sender so that BioCryst Pharmaceuticals, Inc. can take corrective measures and then permanently delete this email and any attachment, including any printed copies. Thank you. >

2 1

Re: Problem with modeller execution location
by Alexandra Zahradnikova 24 Nov '25

24 Nov '25

Dear Vinita Now I see that the window I mentioned is not present when you run Modeller from your computer. Maybe you should first try a computation with the web service? I have never used a local installation of the Modeller. The licence key may bi different when working from inside ChimeraX. Best Sasha From: Alexandra Zahradnikova [mailto:alexandra.zahradnikova@savba.sk] Sent: Monday, November 24, 2025 10:13 To: 'Vinita Pant' Cc: chimerax-users(a)cgl.ucsf.edu Subject: RE: [chimerax-users] Re: Problem with modeller execution location Dear Vinita, In the menu item Structure Prediction/Model Loops or Modeller Comparative there are boxes in which you insert the license key (password) – see the screenshots. Best regards Sasha From: Vinita Pant [mailto:vinipant78@gmail.com] Sent: Saturday, November 22, 2025 18:26 To: Alexandra Zahradnikova Subject: Re: [chimerax-users] Re: Problem with modeller execution location Thank you for your response. However, I did not find any option to input the MODELLER password. Since I am not very tech-savvy, could you please guide me? Thanks and Regards Vinita Pant Doctoral Student (SRF) ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal Mobile No.: +91 9536940943 On Sat, 22 Nov 2025 at 21:22, Alexandra Zahradnikova <alexandra.zahradnikova(a)savba.sk> wrote: Dear Vinita, You have to input the MODELLER password into the ChimeraX interface before starting the program. You will get the password by e-mail when you register with the Modeller web-page. Best Sasha From: Vinita Pant via ChimeraX-users [mailto:chimerax-users@cgl.ucsf.edu] Sent: Saturday, November 22, 2025 15:43 To: ChimeraX Users Help Subject: [chimerax-users] Re: Problem with modeller execution location Dear Elaine, I also tried reinstalling Modeller. But the problem persists. I have attached the image showing the error. Is there a way to manually fix this in Chimera? Thanks and Regards Vinita Pant Doctoral Student (SRF) ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal Mobile No.: +91 9536940943 On Tue, 18 Nov 2025 at 22:41, Vinita Pant <vinipant78(a)gmail.com> wrote: Thank you for the clarification. Thanks and Regards Vinita Pant Doctoral Student (SRF) ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal Mobile No.: +91 9536940943 On Tue, 18 Nov 2025, 10:39 pm Elaine Meng, <meng(a)cgl.ucsf.edu> wrote: The errror message is not about the path/location. It is about the license key, which you have to enter into the dialog directly. Please read the help: > https://rbvi.ucsf.edu/chimerax/docs/user/tools/modelloops.html#key If you can't find the key in your local installation just follow the instructions/links in the above to get another key from the Modeller developers. Elaine > On Nov 18, 2025, at 8:59 AM, Vinita Pant via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Thank you for the information. Yes I have been using the academic version of Modeller directly. I tried locating the modeller path inside chimera. It still didn't work. > > Thanks and Regards > Vinita Pant > Doctoral Student (SRF) > ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal > Mobile No.: +91 9536940943 > > On Tue, 18 Nov 2025, 10:26 pm Elaine Meng, <meng(a)cgl.ucsf.edu> wrote: > Hi Vinita, > This error message is not about the location. As it says in the message, you have to get a license key for Modeller, which is obtained from the Modeller developers. > > This is all explained in the documentation, e.g. shown by clicking the Help button on the Model Loops dialog. See requirement #3 in the documentation: > <https://rbvi.ucsf.edu/chimerax/docs/user/tools/modelloops.html#key> > > You would need to enter that license key into the tool as described. When you say "successfully using Modeller for homology modeling" I don't know if you meant from inside ChimeraX, or just using Modeller directly. If you were doing it from inside ChimeraX, you should have already gotten this license key and entered it into the ChimeraX dialog. If you were doing it directly with Modeller installed on your own computer, I don't know where the license key is kept. Probably somewhere in the Modeller installation. > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Resource for Biocomputing, Visualization, and Informatics > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > On Nov 17, 2025, at 11:04 PM, Vinita Pant via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > > > Dear ChimeraX Team, > > I am using ChimeraX (version: 1.10.1 (2025-07-24)) for filling missing residues, for which Chimera uses Modeller in the background. However, I've encountered an issue regarding the executable location of Modeller. Although I am successfully using Modeller for homology modeling, I am receiving a notification in ChimeraX stating that the license key is unavailable. I have attached an image of the error message for your reference. > > I would appreciate your guidance in resolving this matter. > > > > Thanks and Regards > > Vinita Pant > > Doctoral Student (SRF) > > ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal > > Mobile No.: +91 9536940943 > > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

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Re: Problem opening local small-molecule CIF file
by Starborg, Toby (RFI,RAL,BPSUP) 24 Nov '25

24 Nov '25

Oh dear. Sorry Ute, I'm afraid that I miss-read your original email. I was using the command open:ccd pim, which, I've just realised, you said worked. Sorry for the confusion. Out of interest where did you download the PIM.cif file and I will try opening it in the GUI. TobyS ________________________________ From: Ute Roehrig <Ute.Roehrig(a)sib.swiss> Sent: 24 November 2025 10:30 To: Starborg, Toby (RFI,RAL,BPSUP) <tobias.starborg(a)rfi.ac.uk> Subject: Re: Problem opening local small-molecule CIF file This is an external email. Please take care when clicking links or opening attachments. When in doubt, contact the helpdesk. Hi Toby, Which command is working for you? "open PIM.cif" does not work for me on linux/version 1.11.dev2025*, linux/version 1.10, macOS Tahoe/version 1.11.dev2025*, macOS Tahoe/version 1.10.1 Thanks, Ute ________________________________ From: Starborg, Toby (RFI,RAL,BPSUP) <tobias.starborg(a)rfi.ac.uk> Sent: Monday, November 24, 2025 10:56 To: Mailing List <chimerax-users(a)cgl.ucsf.edu>; Ute Roehrig <Ute.Roehrig(a)sib.swiss> Subject: Re: Problem opening local small-molecule CIF file Hi Ute, I'm by no means an expert, but I just tried the same command and it worked fine for me. Perhaps you need to expand the info to include what version of ChimeraX you are using and on what system? [FYI, I'm using version 1.10 on a Macbook Pro running Sequoia 15.7.1). TobyS ________________________________ From: Ute Roehrig via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> Sent: 24 November 2025 09:49 To: Mailing List <chimerax-users(a)cgl.ucsf.edu> Subject: [chimerax-users] Problem opening local small-molecule CIF file This is an external email. Please take care when clicking links or opening attachments. When in doubt, contact the helpdesk. Hello, I'm having problems opening a locally stored small-molecule cif file. For example, the following runs without problems: open ccd:pim But if I download the file (PIM.cif) and try to open it with ChimeraX, I get an error: open PIM.cif -> No mmCIF models found. open PIM.cif format corecif -> No small molecule CIF models found. Perhaps this is a mmCIF file? open PIM.cif format smallcif -> No small molecule CIF models found. Perhaps this is a mmCIF file? Thank you in advance for your help, Ute

1 0

Problem opening local small-molecule CIF file
by Ute Roehrig 24 Nov '25

24 Nov '25

Hello, I'm having problems opening a locally stored small-molecule cif file. For example, the following runs without problems: open ccd:pim But if I download the file (PIM.cif) and try to open it with ChimeraX, I get an error: open PIM.cif -> No mmCIF models found. open PIM.cif format corecif -> No small molecule CIF models found. Perhaps this is a mmCIF file? open PIM.cif format smallcif -> No small molecule CIF models found. Perhaps this is a mmCIF file? Thank you in advance for your help, Ute

2 1

Re: Problem with modeller execution location
by Alexandra Zahradnikova 24 Nov '25

24 Nov '25

Dear Vinita, In the menu item Structure Prediction/Model Loops or Modeller Comparative there are boxes in which you insert the license key (password) – see the screenshots. Best regards Sasha From: Vinita Pant [mailto:vinipant78@gmail.com] Sent: Saturday, November 22, 2025 18:26 To: Alexandra Zahradnikova Subject: Re: [chimerax-users] Re: Problem with modeller execution location Thank you for your response. However, I did not find any option to input the MODELLER password. Since I am not very tech-savvy, could you please guide me? Thanks and Regards Vinita Pant Doctoral Student (SRF) ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal Mobile No.: +91 9536940943 On Sat, 22 Nov 2025 at 21:22, Alexandra Zahradnikova <alexandra.zahradnikova(a)savba.sk> wrote: Dear Vinita, You have to input the MODELLER password into the ChimeraX interface before starting the program. You will get the password by e-mail when you register with the Modeller web-page. Best Sasha From: Vinita Pant via ChimeraX-users [mailto:chimerax-users@cgl.ucsf.edu] Sent: Saturday, November 22, 2025 15:43 To: ChimeraX Users Help Subject: [chimerax-users] Re: Problem with modeller execution location Dear Elaine, I also tried reinstalling Modeller. But the problem persists. I have attached the image showing the error. Is there a way to manually fix this in Chimera? Thanks and Regards Vinita Pant Doctoral Student (SRF) ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal Mobile No.: +91 9536940943 On Tue, 18 Nov 2025 at 22:41, Vinita Pant <vinipant78(a)gmail.com> wrote: Thank you for the clarification. Thanks and Regards Vinita Pant Doctoral Student (SRF) ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal Mobile No.: +91 9536940943 On Tue, 18 Nov 2025, 10:39 pm Elaine Meng, <meng(a)cgl.ucsf.edu> wrote: The errror message is not about the path/location. It is about the license key, which you have to enter into the dialog directly. Please read the help: > https://rbvi.ucsf.edu/chimerax/docs/user/tools/modelloops.html#key If you can't find the key in your local installation just follow the instructions/links in the above to get another key from the Modeller developers. Elaine > On Nov 18, 2025, at 8:59 AM, Vinita Pant via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Thank you for the information. Yes I have been using the academic version of Modeller directly. I tried locating the modeller path inside chimera. It still didn't work. > > Thanks and Regards > Vinita Pant > Doctoral Student (SRF) > ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal > Mobile No.: +91 9536940943 > > On Tue, 18 Nov 2025, 10:26 pm Elaine Meng, <meng(a)cgl.ucsf.edu> wrote: > Hi Vinita, > This error message is not about the location. As it says in the message, you have to get a license key for Modeller, which is obtained from the Modeller developers. > > This is all explained in the documentation, e.g. shown by clicking the Help button on the Model Loops dialog. See requirement #3 in the documentation: > <https://rbvi.ucsf.edu/chimerax/docs/user/tools/modelloops.html#key> > > You would need to enter that license key into the tool as described. When you say "successfully using Modeller for homology modeling" I don't know if you meant from inside ChimeraX, or just using Modeller directly. If you were doing it from inside ChimeraX, you should have already gotten this license key and entered it into the ChimeraX dialog. If you were doing it directly with Modeller installed on your own computer, I don't know where the license key is kept. Probably somewhere in the Modeller installation. > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Resource for Biocomputing, Visualization, and Informatics > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > On Nov 17, 2025, at 11:04 PM, Vinita Pant via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > > > Dear ChimeraX Team, > > I am using ChimeraX (version: 1.10.1 (2025-07-24)) for filling missing residues, for which Chimera uses Modeller in the background. However, I've encountered an issue regarding the executable location of Modeller. Although I am successfully using Modeller for homology modeling, I am receiving a notification in ChimeraX stating that the license key is unavailable. I have attached an image of the error message for your reference. > > I would appreciate your guidance in resolving this matter. > > > > Thanks and Regards > > Vinita Pant > > Doctoral Student (SRF) > > ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal > > Mobile No.: +91 9536940943 > > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

1 0

Problem with modeller execution location
by Vinita Pant 22 Nov '25

22 Nov '25

Dear ChimeraX Team, I am using ChimeraX (version: 1.10.1 (2025-07-24)) for filling missing residues, for which Chimera uses Modeller in the background. However, I've encountered an issue regarding the executable location of Modeller. Although I am successfully using Modeller for homology modeling, I am receiving a notification in ChimeraX stating that the license key is unavailable. I have attached an image of the error message for your reference. I would appreciate your guidance in resolving this matter. *Thanks and Regards* *Vinita Pant* *Doctoral Student (SRF)* *ICAR- Central Institute of Coldwater Fisheries Research, Bhimtal* *Mobile No.: +91 9536940943*

3 6

Chimera X with Apple Vision Pro
by Wolf, Inga 21 Nov '25

21 Nov '25

Dear Chimera X and Chimera developers, I'm a staff member of the Max-Planck-Institute of Biochemistry near Munich, Germany. At the moment we use Vive Pro virtual glasses to create a 3D picture of our biological structures that have extensions to be showed in Chimera X (.wrl, .mrc ...). Chimera X and the glasses can be connected. Vive Pro is now 8 years old and we think of buying Apple Vision Pro glasses. Can you please tell me if Chimera X or Chimera can talk to these glasses? Is there a possibility to see the structures in these glasses? Thank you in advance for your answer. Best regards, Inga Wolf Inga Wolf Cell and Virus Structure John Briggs [1685544407897] MAX PLANCK INSTITUTE OF BIOCHEMISTRY Am Klopferspitz 18 | 82152 Martinsried | Germany Phone: +49 (89) 8578 - 2634 iwolf(a)biochem.mpg.de<mailto:name@biochem.mpg.de> http://www.biochem.mpg.de/briggs<http://www.biochem.mpg.de/>

2 1

Predicting and modeling post-translationally modified C-terminal endings
by Parks, Ryssa 21 Nov '25

21 Nov '25

Hello, I am trying to predict and model a peptide docking to a receptor protein using ChimeraX's AlphaFold interface, and I was wondering if there is any way to specify post-translational modifications in the AlphaFold input function in ChimeraX? Our peptide has an amidated C-terminus, and my searches online have not yielded much success. Thank you, Ryssa Parks

4 9

Navigating to a OneDrive folder prompts a wholesale download
by David Bhella 20 Nov '25

20 Nov '25

Dear ChimeraX users and team, I am wondering if anyone can advise how to stop OneDrive trying to download the contents of every folder I navigate through when trying to e.g. save an image or open a file? I haven’t seen this behaviour with any other software, but as I maintain a lot of my work on OneDrive, it would be nice to be able to interact directly with the working folder. At the moment I need to work on a local folder and then copy files across when saving, and open files through finder rather than the ChimeraX dialog, otherwise my Mac locks up while it tries to download everything in every folder it sees. Thanks, D David Bhella Professor of Structural Virology Director, Scottish Centre for Macromolecular Imaging Associate Director, MRC - University of Glasgow Centre for Virus Research +44 (0)141 330 3685<tel:+441413303685> [cid:image002.png@01DAE420.99202CC0] [Logo, company name Description automatically generated]

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AI spam
by Eric Pettersen 18 Nov '25

18 Nov '25

Hi all, We have made some further adjustments to try to prevent these AI spams posts you have seen over the last few days. We are hopeful, but you never can be sure... --Eric Eric Pettersen UCSF Computer Graphics Lab

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ChimeraX languages
by Nicolas Caudron - IA-IPR SVT 18 Nov '25

18 Nov '25

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Listing cavity contacting residues
by George Tzotzos 17 Nov '25

17 Nov '25

Hi everyone, I’ve used kvfinder and the command: coulombic (#1 & protein) surfaces #1.1.1 offset -1 select #!1 & (#!1.1.1 @< 3.5)185 atoms, 163 bonds, 34 residues, 1 model selected Is there a way to list the 34 residues? Have a good day George

2 2

Colouring a morph anim
by Pranav Shah 17 Nov '25

17 Nov '25

Hi Team, I am seeking advice on the most effective way to visualize a morphing trajectory within ChimeraX. Specifically, I have a multi-chain model transitioning (morphing) from its starting state to its final state, and I would like to know if there is a method in ChimeraX to apply a color gradient along this trajectory. Additionally, I would greatly appreciate guidance on how to color specific atoms, such as Cα atoms, based on their overall displacement. Ideally, the color intensity (hue) would increase in proportion to the magnitude of the displacement. Best regards, Pranav Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

2 2

Converting .stl to .mrc or .pdb
by mitchell.gulkis＠ufl.edu 17 Nov '25

17 Nov '25

Hello everyone, For instructional purposes, I am trying to generate simulated cryo-EM micrographs from a .stl file, in this case Mickey Mouse. This way, students can hold the 3D printed Mickey up to the micrograph to better understand projection images and angular assignment. I am able to open the .stl file in ChimeraX, but I can not figure out how to convert it to a format that is accepted by micrograph simulation programs, either .mrc or .pdb. Has anyone else figured out how to do this? Thanks! Sincerely, Mitch

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PyPI Chimerax Package for Windows
by Berenice E Cowfer Chavez 14 Nov '25

14 Nov '25

Hello, Do you have a PyPI ChimeraX package for windows? I can online find a .whl file for macOS. Sincerely, Berenice E. Cowfer Chavez, M.S. Lab Manager, Profs. Johnson and Shoulders Labs Massachusetts Institute of Technology

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A fixed clipping plane?
by jon_choy＠g.harvard.edu 14 Nov '25

14 Nov '25

Hi all, Prior to this I was an avid IMOD user. There I was able to set a clipping plane and move/rotate the model such that the model clipping plan would NOT clip any other parts of the model. Essentially i want to create a clipping plane, set it and then transform the model such that no other parts of the model will be clipped. Is this possible? I could not figure it out for the life of me. It's pretty simple in IMOD, just not sure if it's possible in ChimeraX. Would love to hear what you guys think. -Jon

4 6

color of capped surface
by stokes＠nyu.edu 12 Nov '25

12 Nov '25

I am having trouble with the surface color and specifically of capped surfaces. To start, surfaces of individual chains are given a single color, despite individual domains having been assigned a variety of colors. I can change the colors of the surface for individual domains subsequently, so that is not so bad. However, the color of the capped surface remains the initial color adopted when the surface was created. When I change colors of the individual chains, or domains, the surface color changes, but not the color of the capped/clipped surface. If I change the color of the entire model, then the surface cap changes. But it does not respond to subsequent changes of individual chains and domains. Hiding/showing the surface does not solve the problem (though I have a dim memory of this working in the past - maybe that was the old chimera). I am only using near/far clipping planes - not front/back. ChimeraX 1.10.1 on Ubuntu and 1.8 on Windows behave the same. Thanks in advance for any insight, David

2 2

Blurry Volume Rendering in ChimeraX ≥1.7 on macOS (HiDPI Regression Affecting ArtiaX)
by Yaroslav Tsytsyura 11 Nov '25

11 Nov '25

A little comment to the message: The following text was generated with help of an AI, because I’ve got frustrated trying to solve the issue myself and ran out of strength; I apologise for that. Yet it describes the problem well: Dear ChimeraX/ArtiaX developers, I would like to report an issue with volume rendering quality on macOS that appears to have been introduced in ChimeraX versions 1.7 and later, and that affects ArtiaX-based tomography workflows. System details macOS 26.0.1 on Apple Silicon (M2 Pro; RAM 16GB) ChimeraX 1.6.1 (works correctly) ChimeraX 1.7–1.10.1 (affected) ArtiaX 0.3 (works correctly) ArtiaX 0.6 (affected) Native ARM64 ChimeraX binary used (not via Rosetta) Tested both on the built-in display and external 4K monitor Issue summary When displaying reconstructed tomograms (binned 4x to pixel value 10A) in ChimeraX 1.7 and newer, the volume appears blurry, pixelated, and significantly lower in resolution compared to Fiji or ChimeraX 1.6.1. The same tomogram, same hardware, same display settings, and same scaling factors show correct high-quality sampling in ChimeraX 1.6.1 + ArtiaX 0.3. In contrast, ChimeraX ≥1.7 + ArtiaX ≥0.6 consistently produce a downsampled-looking rendering. Troubleshooting performed To rule out common macOS/Qt/HiDPI issues, I have tested: Forcing HiDPI mode (QT_ENABLE_HIGHDPI_SCALING, QT_SCALE_FACTOR, etc.) Launching via arch -arm64 Removing and reinstalling ChimeraX completely (including preferences) Disabling external 4K monitor scaling Resetting ChimeraX user settings None of these affected the outcome. Only reverting ChimeraX to version 1.6.1 restores correct rendering quality. Behavior differences observed In ChimeraX 1.6, tomograms appear crisp and match Fiji’s display quality. In ChimeraX 1.7–1.10.1, the same tomograms appear visibly blurred and pixelated. The command graphics quality high or similar parameters appear unsupported or ineffective in newer versions. ArtiaX toolbar loads but seems to use lower-resolution textures for slice volumes. This strongly suggests a rendering pipeline change around the transition from ChimeraX 1.6.1 → 1.7 that affects ArtiaX’s volume display on macOS (possibly due to Qt scaling, offscreen framebuffer size, or texture sampling changes). Request Could you please check whether: ArtiaX 0.6 is triggering half-resolution internal textures on macOS? The new rendering pipeline introduced in ChimeraX ≥1.7 affects HiDPI texture sampling? There is a fallback path on macOS ARM that reduces framebuffer resolution? Any configuration options can restore full-resolution sampling? To illustrate the difference between the two options (ChimeraX 1.6 vs 1.10.1) I have included the snapshots from two different M2 MacBooks running two different versions of ChimeraX/ArtiaX combinations; the tomogram file, tomogram optical slice position are the same, the screen magnification and the regions displayed are very similar. Thank you very much for your work and for looking into this. Best regards, Yaroslav ------------------------------------------- Dr. Yaroslav Tsytsyura Cellular Biophysics Institute of Medical Physics and Biophysics University of Muenster Robert-Koch Str., 31 48149, Muenster GERMANY phone: +49 251 8351 010 fax: +49 251 8355 121 Mobile: +49 157 895 47789 web-page: https://www.medizin.uni-muenster.de/impb/das-institut/elektronenmikroskopie…

2 2

Offscreen/headless render acceleration
by Roden Deng Luo 07 Nov '25

07 Nov '25

Hi, In https://www.cgl.ucsf.edu/chimerax/docs/user/options.html, under `--offscreen`, it says "It cannot use a graphics card or hardware-accelerated rendering because OpenGL does not support rendering without a window." I wonder if there are any possible ways to utilize graphics cards in the headless mode, or if you have any best practices for saving pictures/movies for hundreds to thousands of structures, with or without a GUI. Thanks, Roden -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.

2 2

front-back shadow
by Citterico, Matteo 07 Nov '25

07 Nov '25

Hello, I’m having trouble changing the depth cue start and end settings in ChimeraX 1.8. I’ve tried several commands, but none of them seem to work. Could you please help me with this? Thank you in advance, Matteo

5 6

Recent spam
by Eric Pettersen 06 Nov '25

06 Nov '25

It seems that the era of AI bots signing up for and posting to mailing lists is upon us. I have banned the email address of the recent spam source and we are investigating methods to prevent these kinds of sign-ups/posts in the future. --Eric Eric Pettersen UCSF Computer Graphics Lab

2 1

The House Always Wins
by johncarry9t＠gmail.com 06 Nov '25

06 Nov '25

The word "casino" conjures specific imagery: the clinking of chips, the hypnotic spin of the roulette wheel, the electric chorus of a slot machine jackpot. For centuries, these establishments have been temples of chance, promising glamour, excitement, and the life-changing possibility of a big win. But behind the flashing lights and free-flowing cocktails lies a meticulously engineered ecosystem designed for one ultimate goal: profitability. The modern casino is a fascinating blend of psychology, architecture, technology, and entertainment, far removed from the smoky, simplistic gambling halls of the past. https://hamiltongardens.org/visit/ The Architecture of Addiction: Designed to Disorient From the moment you step inside, the casino environment is carefully crafted to keep you playing. There are no clocks or windows, creating a timeless bubble where the outside world ceases to exist. Labyrinthine floor plans encourage exploration and make it difficult to find the exit. The air is oxygenated to keep patrons alert, and the constant sensory stimulation—from the ringing of slots to the vibrant carpet patterns—creates an atmosphere of thrilling chaos. This design is no accident. It's a calculated strategy to maximize "time on device." The longer a guest stays, the more the mathematical advantage of the games, known as the "house edge," grinds down their bankroll. Every element, from the placement of popular slots to the complimentary "comps" like drinks and hotel rooms, is a tool to enhance customer retention. The Games: A Calculated Dance of Chance At its core, a casino's business model is a masterpiece of applied mathematics. Every game offered is statistically tilted in the house's favor. Slot Machines: The undisputed king of the casino floor, slots are now sophisticated computers. Their outcomes are determined by Random Number Generators (RNGs), and their payout percentage, or "Return to Player" (RTP), is programmed in advance. Their appeal lies in their simplicity and the potential for massive, albeit infrequent, jackpots. Table Games: Games like Blackjack, Roulette, and Baccarat offer more player agency, but the house edge is immutable. In Blackjack, the dealer plays by fixed rules that disadvantage the player over time. In Roulette, the presence of the "0" and "00" on the American wheel gives the house its built-in advantage. Craps and Baccarat operate on similar statistical principles. Despite the odds, these games thrive because they offer the illusion of control and the social spectacle of a live game, presided over by a skilled dealer. Beyond the Floor: The Rise of the Integrated Resort The 21st-century casino is rarely just a casino. The model of the "Integrated Resort" has transformed these venues into full-scale entertainment destinations. Today's major casinos are home to: World-class hotels and spas Celebrity-chef restaurants High-end retail shopping Arena-sized theaters hosting A-list performers Convention and meeting spaces This diversification is a strategic move. By attracting conventioneers, gourmands, and concert-goers who may not be primary gamblers, resorts ensure a steady revenue stream that isn't solely dependent on the volatility of the gaming floor. It normalizes the casino, repositioning it as a legitimate vacation spot for a broader demographic. The Digital Frontier: Online Casinos and the Future The most significant shift in recent years has been the explosive growth of online casinos and mobile sports betting. The digital realm removes all physical barriers, allowing people to gamble from their living rooms or on their phones. This presents both immense opportunity and significant challenges. Online platforms use sophisticated algorithms and bonus structures to engage players, often with even higher efficiency than their brick-and-mortar counterparts. This accessibility has intensified the focus on responsible gambling. Regulators and ethical operators are now implementing tools like deposit limits, "cool-off" periods, and self-exclusion programs to help mitigate the risks of addiction that are amplified in the always-available online environment. The Final Bet The modern casino is a complex entity. It is a source of employment, tourism revenue, and entertainment for millions. It is also a highly engineered environment that profits from human psychology and mathematical certainty. As the industry continues to evolve with technology and expand into new markets, the balance between entertainment, profit, and social responsibility remains its defining tension. The house may always win in the end, but understanding the intricate machinery behind the magic curtain is the most valuable bet a visitor can make.

1 0

F8BET Payment Methods
by johncarry9t＠gmail.com 06 Nov '25

06 Nov '25

A seamless banking experience is F8BET essential for any online casino player. F8BET provides a variety of safe, fast, and convenient payment methods, ensuring that deposits and withdrawals are hassle-free. Whether you prefer credit cards, e-wallets, or cryptocurrencies, F8BET guarantees secure transactions so you can focus on gaming. https://f8betlv.com/ Why Payment Methods Matter Efficient payment options enhance your online casino experience by: Saving Time: Quick deposits and withdrawals mean more gameplay. Providing Security: Advanced encryption protects your financial information. Offering Flexibility: Multiple options cater to different player preferences. Enabling Bonuses: Many payment methods qualify for deposit promotions. Deposit Options at F8BET F8BET offers multiple deposit methods for player convenience: 1. Credit and Debit Cards Visa, MasterCard, and Maestro are widely accepted. Instant deposits with secure processing. Tip: Ensure your card is enabled for online transactions. 2. E-Wallets Options include Skrill, Neteller, and ecoPayz. Quick deposits with added privacy. Tip: Some e-wallets offer cashback or promotions when depositing. 3. Bank Transfers Direct transfers from your bank account. Reliable and secure, though processing may take longer than e-wallets. 4. Cryptocurrencies Bitcoin, Ethereum, and other popular cryptocurrencies are accepted. Fast and secure with added anonymity. Tip: Check current exchange rates to maximize your deposit value. Withdrawal Methods F8BET ensures smooth and Đăng ký F8BET timely withdrawals: https://f8betlv.com/ E-Wallets: Typically processed within 24 hours. Bank Transfers: May take 2-5 business days depending on your bank. Credit/Debit Cards: Usually processed within 1-3 business days. Cryptocurrency: Withdrawals are fast, often completed within a few hours. Security Measures F8BET prioritizes player safety: SSL Encryption: Protects all financial and personal data. Verified Transactions: Each deposit and withdrawal is monitored for security. Trusted Payment Partners: F8BET works with reputable financial providers. Tips for Smooth Transactions Verify Your Account: Complete KYC (Know Your Customer) to avoid delays. Check Minimums and Maximums: Each payment method has specific limits. Use the Same Method for Deposit and Withdrawal: Ensures faster processing. Monitor Your Bank Statements: Keep track of transactions to avoid errors. Contact Support if Needed: F8BET customer service is available 24/7 for banking issues. Mobile Banking Convenience F8BET’s mobile platform supports all deposit and withdrawal methods. Manage your funds directly from your smartphone or tablet. Mobile banking maintains the same security and speed as desktop transactions. Conclusion Safe and fast banking is a key part of an enjoyable online casino experience, and F8BET excels in this area. With multiple deposit and withdrawal options, advanced security measures, and efficient processing, players can focus on slots, table games, and live casino action without worrying about payments. By following simple tips like account verification, tracking transactions, and using consistent payment methods, you can enjoy a smooth banking experience every time. Deposit, play, and withdraw with confidence at F8BET—your secure online casino destination!

1 0

confirm
by 汪洋 05 Nov '25

05 Nov '25

 confirm c28d09cf0893ee23fc780e120106b9b266ea0623

1 0

ChimeraX VR (specifically LookSee)
by jrj.healey＠gmail.com 02 Nov '25

02 Nov '25

Hi all, I'm trying to get ChimeraX VR standalone working on a Quest 3. Trying to follow the instruction online, but I fall at pretty much the first hurdle trying to subscribe to the release candidate channel on Meta AppLab - I get an error saying the channel is out of date or can no longer be found (or something to that effect). Do you have any more information on this, and does this mean side-loading is my only option potentially? Thanks Joe

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What is the University of Michigan manufacturing partnership with LS Manufacturing?
by altabunny9_at_gmail.com＠mail.d2l.msu.edu 01 Nov '25

01 Nov '25

In today’s rapidly evolving industrial landscape, the manufacturing sector stands at the intersection of innovation and technology. From 3D printing (additive manufacturing) to CNC machining (subtractive manufacturing), modern engineers are required to bridge the gap between theory and real-world application. Recognizing this growing need, the University of Michigan’s College of Engineering has established a ground-breaking partnership with LS Manufacturing, a leading global on-demand manufacturing company. This collaboration—centred around the University of Michigan manufacturing partnership initiative—aims to provide students with hands-on experience in additive and subtractive manufacturing education, bridging academic theory with real-world industrial practices. Together, they are shaping the next generation of manufacturing engineers, innovators, and entrepreneurs. <ol> <li>Introduction</li> </ol> Manufacturing today is not just about producing parts; it’s about producing ideas, efficiency, and sustainability. The rise of additive manufacturing technologies such as 3D printing, alongside traditional subtractive manufacturing methods like CNC machining, has transformed how engineers design, test, and create. Yet, one challenge remains constant in academia—how can students gain real-world manufacturing experience before entering the workforce? Hands-on education is crucial to understanding how concepts like material tolerances, design for manufacturability (DFM), and prototyping translate from theory into production. To address this, the University of Michigan Engineering Department, in partnership with LS Manufacturing, launched a forward-thinking initiative to blend classroom learning with industrial collaboration. This partnership emphasizes rapid prototyping for academic research, student project sponsorship in CNC machining, and opportunities for real-world manufacturing experience for students through capstone project sponsorships and innovation-focused technical grants. <ol start="2"> <li>The Partnership’s Vision & Goals</li> </ol> The University of Michigan manufacturing partnership with LS Manufacturing was born from a shared vision: to cultivate a new generation of engineers fluent in both the digital and physical realms of production. Goal 1: Enhance Student Learning At its core, the partnership focuses on improving how students learn and apply manufacturing principles. By providing access to industrial-grade manufacturing equipment, students can design, prototype, and refine projects using professional tools like high-precision CNC machines and advanced 3D printers. This approach transforms the University of Michigan’s classrooms and labs into dynamic, industry-connected learning environments. Students don’t just learn about manufacturing—they experience it firsthand. Goal 2: Bridge Theory and Practice Engineering theory provides the foundation for design, but practice makes it meaningful. Through this partnership, students engage directly with industry partners from University of Michigan Engineering and LS Manufacturing experts. They receive practical insights into design for manufacturability (DFM), rapid prototyping, and low-volume production—critical skills that align with modern industry expectations. For instance, when developing prototypes, students can leverage rapid prototyping for academic research, gaining experience in both additive and subtractive processes. This real-world engagement ensures they are not only technically proficient but also ready to innovate efficiently. Goal 3: Foster Innovation Innovation thrives at the intersection of creativity and capability. The University of Michigan partnership supports student-led initiatives such as the Solar Car Team, Robotics Club, and Formula SAE by providing manufacturing expertise, technical feedback, and production services. From concept sketches to final assembly, LS Manufacturing’s involvement helps these teams iterate faster and smarter. This collaboration empowers students to push the boundaries of engineering innovation while gaining the confidence to lead future industry breakthroughs. <ol start="3"> <li>How the Partnership Works: The “LS Manufacturing Technical Grant”</li> </ol> At the heart of this collaboration lies the LS Manufacturing Technical Grant, a unique sponsorship-in-kind program designed to empower student innovation. Through this grant, LS Manufacturing offers selected University of Michigan student projects and faculty research initiatives a combination of expert DFM feedback, rapid prototyping services, and production support using state-of-the-art CNC machining, 3D printing, and injection molding technologies. This model represents a corporate sponsorship in manufacturing that prioritizes educational value and accessibility. Rather than a traditional cash grant, it provides students with tangible, high-impact resources—professional-grade components, real-time consultation, and access to global production networks. Application Process The process is simple and inclusive. Student teams, faculty members, or research labs can apply through the University of Michigan Engineering Department’s partnership portal. Applicants outline their project goals, design needs, and desired manufacturing processes. Selected participants receive LS Manufacturing’s technical support to bring their designs to life. This initiative promotes student project sponsorship in CNC machining and similar technologies, encouraging students to prototype and test ideas efficiently. It’s a hands-on, learning-by-doing opportunity that merges academic ambition with industrial capability. <ol start="4"> <li>Expected Impact & Benefits for UM Students</li> </ol> The collaboration’s impact extends far beyond the classroom. It delivers a transformative learning experience by combining advanced technology, mentorship, and real-world exposure. Access to Global Manufacturing Networks Through LS Manufacturing’s online instant quoting platform, students gain access to a vast global manufacturing network. They can upload designs, receive cost estimates instantly, and understand how design choices affect pricing and feasibility. This mirrors real-world industry practices, preparing them for professional engineering roles where digital manufacturing tools are essential. Reduced Project Costs and Lead Times Student projects often face challenges such as limited funding and long turnaround times. LS Manufacturing helps address both issues by providing cost-effective production support and faster lead times. Whether it’s producing a prototype for a capstone project or components for research testing, students can move from concept to prototype at record speed. Skill Development and Industry Interaction Beyond technical proficiency, this partnership develops professional skills—teamwork, communication, and project management. Students interact directly with LS Manufacturing’s engineering experts, gaining feedback on design feasibility and manufacturing optimization. Such exposure provides a window into real-world manufacturing experience, helping them bridge the often-cited gap between academia and industry. Accelerated Research and Innovation For faculty and graduate researchers, access to LS Manufacturing’s rapid prototyping services means faster testing and iteration cycles. Projects that once took months to prototype can now progress in weeks, enabling researchers to focus more on innovation and less on logistical barriers. Ultimately, this partnership enhances not just student outcomes, but the entire research ecosystem at the University of Michigan. <ol start="5"> <li>About LS Manufacturing</li> </ol> LS Manufacturing is a global leader in on-demand manufacturing and rapid prototyping services, empowering innovators and engineers to move from prototype to production with speed and precision. Their core capabilities include CNC machining, 3D printing, injection molding, and sheet metal fabrication—making them a one-stop solution for any stage of the manufacturing process. Through collaborations with academic institutions, LS Manufacturing demonstrates its commitment to supporting education, innovation, and workforce development. By working with the University of Michigan, the company is investing in the future of engineering talent and helping shape the next generation of manufacturing leaders. To learn more about their services and mission, visit <a class="external" href="http://www.lsrpf.com" target="_blank" rel="noreferrer noopener">www.lsrpf.com</a>. <ol start="6"> <li>Conclusion & Looking Ahead</li> </ol> The partnership between the University of Michigan and LS Manufacturing exemplifies what’s possible when academia and industry work hand in hand. By merging additive and subtractive manufacturing education with real-world applications, the collaboration equips students with the tools, experience, and confidence to lead the future of manufacturing. Through the LS Manufacturing Technical Grant, University of Michigan students are not only designing innovative products but also learning how to manufacture them efficiently—a skill set that’s indispensable in the global economy. As this partnership continues to grow, it promises to inspire new research collaborations, support entrepreneurial initiatives, and redefine how engineering education meets the demands of modern manufacturing. The future of the industry depends on creative thinkers, hands-on problem solvers, and innovators—and this program ensures they’re ready to lead. <ol start="7"> <li>Call to Action (For the UM Audience)</li> </ol> Faculty and student teams interested in exploring manufacturing innovation or applying for the LS Manufacturing Technical Grant are encouraged to contact the University of Michigan College of Engineering Department of Mechanical Engineering or visit the UM Engineering Partnership Page for more information. This is more than a sponsorship—it’s a movement toward redefining how students learn, design, and build. Together, the University of Michigan and LS Manufacturing are crafting the future of engineering education—one prototype at a time. FAQs <ol> <li>What is the University of Michigan manufacturing partnership with LS Manufacturing?</li> </ol> The University of Michigan manufacturing partnership with LS Manufacturing is a collaborative program designed to give students hands-on experience in modern manufacturing technologies. It combines additive (3D printing) and subtractive (CNC machining) education, helping students bridge the gap between classroom learning and real-world industrial practice. <ol start="2"> <li>How does the LS Manufacturing Technical Grant benefit University of Michigan students?</li> </ol> The LS Manufacturing Technical Grant provides selected students and faculty projects with in-kind sponsorship. This includes DFM (Design for Manufacturability) feedback, rapid prototyping services, and production support using advanced manufacturing technologies. It reduces project costs, shortens lead times, and gives students direct access to industry-level expertise. <ol start="3"> <li>Who can apply for the LS Manufacturing Technical Grant at the University of Michigan?</li> </ol> The grant is open to University of Michigan students, faculty members, and research teams involved in academic or innovation-based projects. Applications can be submitted through the University of Michigan Engineering Department’s partnership portal, detailing project goals and manufacturing requirements. <ol start="4"> <li>What kind of real-world experience do students gain through this partnership?</li> </ol> Students gain real-world manufacturing experience by collaborating directly with LS Manufacturing engineers, learning about design for manufacturability, rapid prototyping, and low-volume production. They also gain exposure to digital tools like instant quoting platforms and online manufacturing networks, preparing them for careers in modern industry. <ol start="5"> <li>How can faculty or student teams learn more about the LS Manufacturing partnership?</li> </ol> Interested participants can visit the University of Michigan College of Engineering’s Partnership Page or contact the department directly for detailed program information. The page includes application guidelines, eligibility details, and examples of past capstone project sponsorships supported by LS Manufacturing.

1 0

Further help
by Emily Cioppa 29 Oct '25

29 Oct '25

Good evening, In addition to my previous question, I am also having difficulty appending chains. If I import molecular models into Chimera/ChimeraX that each have individual model names and singular Chain IDs, is there a way to combine these into a singular model and renumber the residues as one continuous sequence throughout the combined model? For example, I have three molecular models that are each components of a single RNA molecule, and each have their own pdb file and a singular Chain ID. I know how to physically orient all of them spatially and renumber the residues of each such that when hovering over the molecular model moving from 5’ to 3’ the sequence numbering is continuous and correct across all chains. However, even when I combine the three individual models into one at the beginning and change the chain IDs of all three to be the same ID at the end, when I view the combination model in sequence viewer, it has just appended all three chains together with no regard to residue order. Since each of the three models is a chunk of double helix, I would need the numbering to be in 5’ to 3’ order throughout the entire combination model sequence viewer, in the way that I have renumbered it and in the way that it is in the visible combined model/structure. Thank you for your help.

2 1

Help with Chain ID commands
by Emily Cioppa 29 Oct '25

29 Oct '25

Good evening, I have a quick question regarding the changechains command in Chimera/ChimeraX. If I have a single model open that inherently has one single chain, is there a way to select a continuous strand of residues in the sequence and change the Chain ID of only the selected residues to something else? It seemed from my online research that this is possible, however, I cannot get it to work. Any advice would be appreciated as soon as possible. Thank you. Best, Emily Cioppa Research Assistant The Rockefeller University

2 1

Average attribute
by Reza Khayat 29 Oct '25

29 Oct '25

Hi, How do I average atom attributes to residue attributes? Let's assume the attributes name is mapvalues. Thanks. Best wishes, Reza Reza Khayat, PhD City College of New York Department of Chemistry and Biochemistry

3 3

Align x,y,z axis of Proteins
by Hübbers, Jan 29 Oct '25

29 Oct '25

Hey support, I have defined x, y, z symmetry axis for a protein complex by forcing axis through centroids of the different subunits. I also created x, y ,z axis that meet at the origin of my scene. Is it possible to align the protein axis to the scene axis? Best, Jan ________________________________________________________________ Dr. rer. nat. Jan W. Hübbers Postdoctoral researcher RWTH Aachen University, Institute for Biology I, Unit of Plant Molecular Cell Biology Assistant Features Editor The Plant Cell, American Society of Plant Biologists Worringerweg 1, 52074 Aachen, Germany +49 (0)241 80 28130 http://www.bio1.rwth-aachen.de/PlantMolCellBiology/index.html<https://urldefense.com/v3/__http:/www.bio1.rwth-aachen.de/PlantMolCellBiolo…> “The greatest value of a picture is when it forces us to notice what we never expected to see.” John W. Tukey

3 3

ChimeraX pre-built tar package
by Elaine Meng 28 Oct '25

28 Oct '25

> On Oct 22, 2025, at 3:57 PM, Charitha Belluru Shetty via Chimera <chimera(a)cgl.ucsf.edu> wrote: > > Hi Team, > We have the license for ChimeraX in name of Jim Thorpe. Would it be possible to provide the pre-built tar package of the latest version for Redhat 9. > With the previous version we were able to download the pre-build tar package from your website (example: ChimeraX-0.93.tar.gz), but now I see there is only .rpm package (https://www.rbvi.ucsf.edu/chimerax/download.html ) which will need to be installed in the OS level. I was looking to get a pre-build tar file for the latest version so we can install it without having to do the rpm install. I am aware there is github source for ChimeraX where we can build but would greatly appreciate if you could provide tar installer. Thank you! > $ cat /etc/redhat-release > Red Hat Enterprise Linux release 9.4 (Plow) > Best Regards, > Charitha Shetty Hello Charitha Shetty, ChimeraX usage & support questions should be sent to chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> (without any data that should be kept private) since the commercial licensing team cannot answer that type of thing. I've CCd that address so you don't need to send your question again. I don't see that as an option on our download page, so my guess is probably not, but we can see if others on the list respond. Regards, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco

4 4

Problems with script
by George Tzotzos 28 Oct '25

28 Oct '25

I’d be grateful for your help My script is: # Auto-generated by make_chimerax_assets.py # Visualize L1 composition divergence on delta (1PN9) and epsilon (2IMI) open viz/delta_1PN9.pdb open viz/epsilon_2IMI.pdb defattr viz/delta_div.defattr model #1 defattr viz/epsilon_div.defattr model #2 style #1,#2 cartoon cartoon smoothRibbon true color byattribute divergence palette bluesred range 0,1 #1 color byattribute divergence palette bluesred range 0,1 #2 key colorbar palette bluesred range 0,1 label "Δ composition (L1)" pos 0.85,0.15 size 0.03,0.5 lighting soft zoom true When I try to open the color_delta_epsilon_divergence.cxs (see above), I get: RuntimeError: Not a ChimeraX session file File "/Applications/ChimeraX-1.10.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/session.py", line 798, in restore raise RuntimeError("Not a ChimeraX session file”) Thank you

3 5

MCP for ChimeraX
by Alexis Rohou 27 Oct '25

27 Oct '25

Hi all, I would like to use ChimeraX via an agent. Quick googling suggests I'm not the first person to think of this (here <https://github.com/chatmol/molecule-mcp>, here <https://github.com/GDAmitha/chimerax-alphafold-mcp>), but before I dive in I thought I'd check - anyone else actively working on this? Or maybe you have worked on it and hit a roadblock? Cheers, Alexis

6 14

Problem with Boltz-2
by Dr. Oscar Perez 23 Oct '25

23 Oct '25

Hello ChimeraX Support, I am trying to use Boltz within ChimeraX to analyze ligand binding affinity, but I cannot find the corresponding option. I do not see any menu item or text that says “Predict Binding Affinity for.” [cid:51284bde-0c95-4cd2-bdd4-9570eef8bf69] When I run an example similar to the one shown in your video for the HIV protease<https://www.youtube.com/watch?v=h06yOBcaOqc> to evaluate ligand interactions, I obtain the generated 3D structure, but no table with ligand prediction values is produced. I installed ChimeraX just yesterday, so I assume I am using the latest version. Boltz is installed inside ChimeraX as well. Could you please advise how I can obtain the ligand interaction values? Thank you, Oscar Oscar Perez-Leal, MD Associate Professor Moulder Center For Drug Discovery Research Temple University School of Pharmacy 3307 N Broad St, Room 556 Philadelphia, PA, 19140 Tel: 215-707-4871 [cid:e222d198-ed2f-42a9-91a3-dab997f1387c]<https://outlook.office.com/bookwithme/user/3647ce5c96e849969435512aaf86933a…> Book time to meet with me<https://outlook.office.com/bookwithme/user/3647ce5c96e849969435512aaf86933a…>

2 1

Question about density map visualization for figures using ChimeraX
by Abhipsa Shatarupa 23 Oct '25

23 Oct '25

Hello, I am currently preparing figures for a publication and am using ChimeraX to render a density map. The color of the mesh representation I am using is set to *licorice*, but after I save the image in TIFF/PNG format at 7602 × 5680 resolution, the mesh appears quite faint. Could you please advise on how to make the density appear darker or more prominent in the saved image? Thank you! -Abhipsa

4 3

Building ions using ISOLDE
by Przemyslaw Dutka 22 Oct '25

22 Oct '25

Hello, I am currently encountering an issue while trying to build Na ions with ISOLDE. Despite various attempts, the ions consistently move outside the density as soon as the simulation begins. The ion site is clearly defined by previous crystallography maps. I have also downloaded several EM maps that include modeled Na ions, such as PDB 6VWX (see below). In these cases, the ion still moves up or down the channel once the simulation starts. The only method I've found to keep the ion in place is by pinning it. I would greatly appreciate any advice or tips. [image: Screenshot 2025-10-21 at 10.33.05 PM.png] Best, Przemek

2 1

building on macOS
by Alexis Rohou 21 Oct '25

21 Oct '25

Hello, I'd like to build from source in order to play with (and possibly hack at) the MCP server. I am on macOS 14.7.6 with Xcode 16.2. I think the compilation went well, but at link time I get warnings and an error. Below is the end of the output of `make install`. What do you recommend I try? Cheers, Alexis available bundle cache has not been initialized yet Executing: devel install . user false exit true noDeps true ld: warning: object file (/Users/rohoua/work/git/ChimeraX/src/bundles/atomic_lib/atomic_cpp/pyinstance_cpp/PythonInstance.o) was built for newer 'macOS' version (11.0) than being linked (10.9) ld: warning: object file (/Users/rohoua/work/git/ChimeraX/src/bundles/atomic_lib/atomic_cpp/element_cpp/Element.o) was built for newer 'macOS' version (11.0) than being linked (10.9) ar: src/lib/libatomstruct_tmpl.a is a fat file (use libtool(1) or lipo(1) and ar(1) on it) ar: src/lib/libatomstruct_tmpl.a: Inappropriate file type or format Traceback (most recent call last): File "/Users/rohoua/work/git/ChimeraX/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/setuptools/_distutils/spawn.py", line 87, in spawn subprocess.check_call(cmd, env=_inject_macos_ver(env)) File "/Users/rohoua/work/git/ChimeraX/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/subprocess.py", line 413, in check_call raise CalledProcessError(retcode, cmd) subprocess.CalledProcessError: Command '['/usr/bin/xcrun', 'ar', 'rcs', 'src/lib/libatomstruct_tmpl.a', 'atomic_cpp/atomstruct_cpp/tmpl/Atom.o', 'atomic_cpp/atomstruct_cpp/tmpl/Bond.o', 'atomic_cpp/atomstruct_cpp/tmpl/CoordSet.o', 'atomic_cpp/atomstruct_cpp/tmpl/Molecule.o', 'atomic_cpp/atomstruct_cpp/tmpl/Residue.o', 'atomic_cpp/atomstruct_cpp/tmpl/TemplateCache.o', 'atomic_cpp/atomstruct_cpp/tmpl/amino.o', 'atomic_cpp/atomstruct_cpp/tmpl/camino.o', 'atomic_cpp/atomstruct_cpp/tmpl/findres.o', 'atomic_cpp/atomstruct_cpp/tmpl/general.o', 'atomic_cpp/atomstruct_cpp/tmpl/ions.o', 'atomic_cpp/atomstruct_cpp/tmpl/namino.o', 'atomic_cpp/atomstruct_cpp/tmpl/nucleic.o']' returned non-zero exit status 1.

2 3

questions for ChimeraX
by Jéromine Carret 21 Oct '25

21 Oct '25

Hello, My name is Jéromine, and I am a PhD student at the University of Lille, France. We are working on structural modelling of different protein variants. We have questions about the ChimeraX software tools. We would like to obtain electrostatic maps of protein structures and avoid using the colour scale in order to obtain numerical results. And also for hydrophobicity maps. We also want to study the clashes between the positions of variants. Do you have any advice? For the matchmaker command, can you give me the information I need to understand the results? Thank you in advance for your reply. Kind regards. Jéromine Carret PhD candidate RADEME lab ULR 7364 Université de Lille

2 3

chimeraX daily built, 2025 Oct 20, boltz-2 empty sequence line in yaml file
by Guenter Fritz 20 Oct '25

20 Oct '25

Dear ChimeraX developers, really a great job implementing boltz into chimeraX !! I have just installed the latest daily build 2025 Oct 20 on a Redhat 8 (Rocky 8 derivative) machine. Boltz-2 installs with no visible problem via chimeraX (like before). When I try to run predictions, I get an error which seems to be due to an almost empty yaml file created by chimeraX. Only the first line ("version 1.0") is in the yaml file. Boltz (of course) fails. There should be no problem with permissions. I just installed also the latest release of chimeraX and boltz-1 via chimeraX. Runs as expected. PS: I had no try yet on my mac (will check later). Best wishes, Guenter

2 3

Problems adjusting the phi/psi angles with ChimeraX
by Gong, Zhen 15 Oct '25

15 Oct '25

Dear ChimeraX team, I was trying to use ChimeraX to change the phi/psi angles of a residue in the loop region but encoured this error: ILE 411 N ↔ CA is part of a ring/cycle and cannot be rotated. There is no ring/cycle in ILE411 or neibouring residues: ASN 410 or THR 412. I tried ChimeraX daily (version 1.10.dev202504260127 (2025-04-26) and ChimeraX 1.10.1 but the same error happened. I am wondering if it is possible to change the phi/psi angles with ChimeraX. Thank you. Best, Zhen

2 3

Chimera and ChimerX issues after update to MacOS Tahoe
by Rechiche, Othman 14 Oct '25

14 Oct '25

Hi everyone, I recently updated to MacOS Tahoe, Since then I encountered several issues with Chimera, ChmieraX and python. I installed and removed and reinstalled the apps but I still get the same error. For chimera I get this error: [Screenshot 2025-09-24 at 12.08.51 AM.png] FOr ChimeraX, when I try to open a session, it complains that the session was created with another version of python. I opened that session successfully several times before to the update of MacOS and I have never seen this error before. Failed opening file /Users/x/x/x/x/x/x/x/x.pyc: Python code was compiled for a different version of Python Can you please help me fix this? Best Regards, Othman Dr. Othman Rechiche Herbert Irving Comprehensive Cancer Center Columbia University Medical Center Columbia University New York, NY 10032 email: or2296(a)cumc.columbia.edu phone: +1 (814) 880-5554

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help on color command
by James Raymond 12 Oct '25

12 Oct '25

Dear ChimeraX, I have tried 100 variations of color command without success. Can you tell me the command to color residues 132-145 red in this single chain protein? thank you Jim [image: image.png]

2 1

Issue with combining two pdb models in chimeraX
by Rayees Mattoo 10 Oct '25

10 Oct '25

Hi, I have two models #1 Model1.pdb and #2 Model2.pdb having one shared polypeptide, same chain ID but different residue numbers. I wanted to combine them to make a merged_model #3. I used the following combine commandline in chimeraX: combine #1 #2 close false modelId #3 retainIds true name merged_model The resulting combined model appeared to be correct, and I proceeded to run phenix.real_space_refine without any issues. However, when I attempted to deposit the refined model (either in .pdb or .cif format) with the wwPDB, I received a file with multiple errors (see attached). Interestingly, I had previously deposited the individual models (#1 and #2) without any problems. This situation raises my concern about whether the combination process was successful. Is there anything I should have done differently to ensure a seamless combination of the models? Best Rayees

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ChimeraX-1.10.1 syntax issue
by wwvivian.wang＠mail.utoronto.ca 10 Oct '25

10 Oct '25

Hi, this is my first time using ChimeraX-1.10.1 and I ran into a little bit of trouble with syntax errors in this version.\ I opened a pdb file that contains two chains of proteins that I'm interested in - Chain A and B. I then renamed and coloured them to Chain C and D for clarity. In the Contacts window, I made the following changes: Find pairs of atoms with: ✅ VDW overlap ≥ –0.4 Å Limit by selection: ✅ with at least one end selected Ignore interactions between atoms 4 or fewer bonds apart: ✅ Ignore interactions between residues <5 apart: ✅ Include intermodel: ✅ Include intramodel: ❌ (uncheck it) Include intramolecule: ❌ (uncheck it) Ignore hidden models: ✅ Display as pseudobonds: ✅ (keep green, radius 0.075, dashes 6) Write info to: Log ✅ Then click Apply I then selected the atomic model #1 (Chain C+D) and deselected surface models #1.1 (Chain C) and #1.2 (Chain D) and ran the Contacts Command: "contacts atoms #1/C #1/D makePseudobonds true distanceCutoff 4.0 log true" but the software returns "Expected a keyword" argument and highlighted "distanceCutoff 4.0 log true" in red. Alternatively, I also tried "findclash #1/C test #1/D overlapCutoff -0.4 hbondAllowance 0 interModel true intraMol false intraRes false makePseudobonds true select true log true" but again it fails to output contact coordinates between the two chains and returns the following: "Unknown command: findclash #1/C test #1/D overlapCutoff -0.4 hbondAllowance 0 interModel true intraMol false intraRes false makePseudobonds true select true log true". I would appreciate your help in resolving this error for me. Thanks, Vivian

2 1

Focus in ChimeraX
by Luca Pellegrini 10 Oct '25

10 Oct '25

Hi, What is the ChimeraX equivalent to the Focus command in Chimera? I have selected a portion of a structure, and would like to bring it into focus without dragging it into view. Also Focus would automatically set the selection as the pivot point. Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA lp212(a)cam.ac.uk

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Question about using ChimeraX
by 张圃源 09 Oct '25

09 Oct '25

Hi， I'm a new user of ChimeraX and I'm currently facing a problem. I want to convert a pdb file into an mrc file that can be input into cryoSPARC, and this mrc file should be in the form of a cube volume. I will use ChimeraX to achieve this. How should I proceed? Best Yuan 中山大学张圃源

2 1

tools for ligand-receptor interactions
by Elaine Meng 09 Oct '25

09 Oct '25

> On Oct 8, 2025, at 9:58 AM, Vojo P Deretic <VDeretic(a)salud.unm.edu> wrote: > > Hi > How do I pose a question - via email or on the site? > My question is: we have a Boltz/alphafold fitted organic molecule into a known structure. > What are the tools for residue interactions in ChimeraX apart from H bonding and hydrophobic or charged surfaces? > Thanks > Vojo Deretic > Hi Vojo, As per the Contact Us page <https://www.rbvi.ucsf.edu/chimerax/docs/contact.html> ...to ask questions you would use the chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> address, which is CC'd here so you don't need to send your questions again. I don't know what you mean by "on the site" since there is no webform for questions, only this email address. You already mentioned H-Bonds and coloring the receptor molecular surface by ESP (electrostatics) or MLP (lipophilicity). That's most of it. Certainly you can just visually evaluate what is nearby, but you could use the Contacts tool for a more objective approach: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/clashes.html> See also the tutorial "Protein-Ligand Binding Sites" <https://www.rbvi.ucsf.edu/chimerax/docs/user/tutorials/binding-sites.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Oct 8, 2025, at 9:58 AM, Vojo P Deretic <VDeretic(a)salud.unm.edu> wrote: > > Hi > How do I pose a question - via email or on the site? > My question is: we have a Boltz/alphafold fitted organic molecule into a known structure. > What are the tools for residue interactions in ChimeraX apart from H bonding and hydrophobic or charged surfaces? > Thanks > Vojo Deretic > > Sent from my iPhone with lots of typos and autocorrect nonsense - my apologies... >

2 5

Append ligand coordinates from one PDB to another
by George Tzotzos 08 Oct '25

08 Oct '25

I’m dealing with two structurally similar proteins, one of which is in complex with a ligand (pdb1). The second protein is in the apo-form (pdb2). I’ve used matchmaker to superimpose the structures. Does it make sense to append the ligand coordinates to pdb2? I’m interested to find out which residues lie within 4-5 Å from the ligand. Probably a better approach would be to dock the ligand to pdb2. Could this be done through ChimeraX using Boltz2? Thank you for your suggestions. George

2 2

Issue in displaying pdb in chimeraX
by Rayees Mattoo 07 Oct '25

07 Oct '25

Hi, I merged two molecules in coot and generated a merged.pdb file. However, upon displaying in ChimeraX part of my model is cartoon and part of it displays as worm, see the attachment. After running dssp I can fix it, but I want it to display as cartoon by default. Anything I need to edit in the merged.pdb file? Best Rayees

2 1

Modeller interface
by Alexandra Zahradnikova 07 Oct '25

07 Oct '25

Hi All, Today I am getting problems when trying to model loops with Modeller. Repeatedly (on different structures), the following error occurs: modeller refine 1/A:1:internal-missing numModels 1 fast false adjacentFlexible 1 protocol standardException in thread Thread-33 (_run_function): Traceback (most recent call last): File "C:\Program Files\ChimeraX 1.10\bin\Lib\threading.py", line 1038, in _bootstrap_inner self.run() File "C:\Program Files\ChimeraX 1.10\bin\Lib\threading.py", line 975, in run self._target(*self._args, **self._kwargs) File "C:\Program Files\ChimeraX 1.10\bin\Lib\site-packages\chimerax\core\tasks.py", line 300, in _run_function func(*args, **kw) File "C:\Program Files\ChimeraX 1.10\bin\Lib\site-packages\chimerax\webservices\cxservices_job.py", line 156, in run reason = json.loads(e.body)["description"] ^^^^^^^^^^^^^^^^^^ File "C:\Program Files\ChimeraX 1.10\bin\Lib\json\__init__.py", line 346, in loads return _default_decoder.decode(s) ^^^^^^^^^^^^^^^^^^^^^^^^^^ File "C:\Program Files\ChimeraX 1.10\bin\Lib\json\decoder.py", line 337, in decode obj, end = self.raw_decode(s, idx=_w(s, 0).end()) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "C:\Program Files\ChimeraX 1.10\bin\Lib\json\decoder.py", line 355, in raw_decode raise JSONDecodeError("Expecting value", s, err.value) from None json.decoder.JSONDecodeError: Expecting value: line 1 column 1 (char 0). Is it a problem with the Modeler server? How can I find out in the future whether there is a problem with the server or the problem is in my input structure? Thanks in advance. Best regards Sasha

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Re: [Chimera] local resolution map colors
by Elaine Meng 06 Oct '25

06 Oct '25

I can't tell anything from the image, since I have no idea what your filenames mean. All I can say (again) is you have to open both the original map and the local resolution map, show the original map as a surface, and use the local resolution map values to color that surface. Elaine > On Oct 3, 2025, at 2:32 PM, Roy Chowdhury, Shatabdi <Shatabdi.RoyChowdhury(a)ucsf.edu> wrote: > > Hi Elaine, > > Thanks for your reply. Attaching the new screenshot here. This shows that the map values are 0.1095 all over. Please let me know if I can give any additional information. > ~Shatabdi > > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Sent: Friday, October 3, 2025 2:20 PM > To: Roy Chowdhury, Shatabdi <Shatabdi.RoyChowdhury(a)ucsf.edu> > Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [Chimera] local resolution map colors > !-------------------------------------------------------------------| > This Message Is From an External Sender > This message came from outside your organization. > |-------------------------------------------------------------------! > > Hi, > This question was sent to the commercial licensing address -- for user questions, please use the email address chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> CC'd here to ensure that you get an answer instead of mystified silence. > > Is the local resolution map open in addition to the original map? I only see two copies of the same map in the Volume Viewer. Make sure that you open the local resolution map instead of a second copy of the original map. > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Resource for Biocomputing, Visualization, and Informatics > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > On Oct 3, 2025, at 2:07 PM, Roy Chowdhury, Shatabdi wrote: > > Hi, > > > > In the past, I've used chimerax to display local resolution on maps using the tools->volume data->surface color function. In a new map, I'm having difficulty with it. I'm attaching screenshots where the phenix local resolution job suggests the resolution range to be 1.27A - 4.6A range which is in agreement with cryosparc. When I load the cctbx_program.ccp4 file on chimerax, it is unable to color the surface and says the surface values are -0.067 - 0.107. Is there something I should be doing differently? Any suggestions would be deeply appreciated. > > > > Thanks! > > > > Shatabdi Roy-Chowdhury, PhD. > > Cardiovascular Research Institute > > University of California, San Francisco > > > <Screenshot from 2025-10-03 13-56-32.png><Screenshot from 2025-10-03 13-56-51.png>> _______________________________________________ > > Chimera mailing list -- chimera(a)cgl.ucsf.edu > > To unsubscribe send an email to chimera-leave(a)cgl.ucsf.edu > > > <Screenshot from 2025-10-03 14-29-30.png>

2 4

Issue with the coordset slider in chimeraX
by jeandidier.marechal＠uab.cat 05 Oct '25

05 Oct '25

Hi everyone, I am starting to take steps into ChimeraX handlers of MD simulations. So far, there have been no problems loading the starting PDB file and the trajectory. However, I am unable to make the coordset slider work. I always have the minimal version with the frame slider, the snail, and the recording button. Nothing happens when running the coordset slide #number_of_the_model. So, I can not make distance plotting and so on. I tried different versions of the software, including the latest daily build and the most recent production release. Thanks a lot for telling me what I do wrong and, if not readily implemented, please apologize for my impatience ;-) Cheers JD

2 1

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04 Oct '25

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1 0

Save centroids in scene coordinates
by Andrew Kennard 03 Oct '25

03 Oct '25

Hi there, I have aligned a bunch of models with matchmaker, and then I defined centroids for each model with `define centroid`. I would like to export those centroids for further analysis (trying to see the spatial relationship between chains B from each model when all models are aligned on chain A). However, the only way I could figure out how to do it was to press "Save Info..." in the Structure Measurements window. This text file reports the centroids in the model coordinate system for each model. But because I aligned the models with matchmaker, I'd rather have the centroids in the scene coordinate system. I am not sure how to do this transformation and export all the coordinates (~dozens of models). The only other option I found that might work was the `getcrg` command which I could use to save the coordinates to the Log, but then I will have to save the log as an HTML and parse that, right? Is there any more straightforward way? Alternatively, is there a better way to define centroids (ideally programmatically) so I can extract them from Chimera easily in scene coordinates? Perhaps the measure center command is the thing I should be using? Thanks a bunch! I'm running ChimeraX v1.10.1 (2025-07-24) on Mac OS 15.6 Sequoia Thank you!! Andrew

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de novo octahedral assembly of AlphaFold-generated ferritin monomers
by jmcquaid＠ucsd.edu 03 Oct '25

03 Oct '25

Hi folks! I would like to use "Sym # O" to model how a novel marine ferritin might assemble into an octahedral nanocage. Like ferritin, this marine ferritin is thermostable and has a size consistent with a 24-mer, but the AA sequence is too divergent to use 'matchmaker'. I've noticed that if I create a fold model of human ferritin (1FHA) with AlphaFold and import it into ChimeraX, the 'sym # O' command generates a 24-mer hairball rather than an octahedrally-coordinated sphere. If I 'fetch' the same 1FHA protein directly from PDB, the spherical structure is correctly assembled. What additional commands might be needed to help ChimeraX correctly assemble an AlphaFold-generated 1FHA monomer into the canonical ferritin cage? Chimera used to have a 'group 432' command, but I see this is not currently supported. Thanks in advance! Knowing how to correctly assemble something known like human ferritin will greatly help in assembling something unknown like a marine ferritin. Best Regards, Jeff McQuaid, Scripps Institution of Oceanography

3 4

Re: [Chimera] local resolution map colors
by Elaine Meng 03 Oct '25

03 Oct '25

Hi, This question was sent to the commercial licensing address -- for user questions, please use the email address chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> CC'd here to ensure that you get an answer instead of mystified silence. Is the local resolution map open in addition to the original map? I only see two copies of the same map in the Volume Viewer. Make sure that you open the local resolution map instead of a second copy of the original map. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Oct 3, 2025, at 2:07 PM, Roy Chowdhury, Shatabdi wrote: > Hi, > > In the past, I've used chimerax to display local resolution on maps using the tools->volume data->surface color function. In a new map, I'm having difficulty with it. I'm attaching screenshots where the phenix local resolution job suggests the resolution range to be 1.27A - 4.6A range which is in agreement with cryosparc. When I load the cctbx_program.ccp4 file on chimerax, it is unable to color the surface and says the surface values are -0.067 - 0.107. Is there something I should be doing differently? Any suggestions would be deeply appreciated. > > Thanks! > > Shatabdi Roy-Chowdhury, PhD. > Cardiovascular Research Institute > University of California, San Francisco > > _______________________________________________ > Chimera mailing list -- chimera(a)cgl.ucsf.edu > To unsubscribe send an email to chimera-leave(a)cgl.ucsf.edu

1 0

Defining pdb chain ontologies
by Pranav Shah 30 Sep '25

30 Sep '25

Hi Team, I am writing to inquire about the functionality of ChimeraX, specifically concerning multi-subunit complexes with multiple chains of a single protein (e.g., PDB 4v7q). I am wondering if there is a feature that allows for manipulating chains by assigning them to functional ontologies. For instance, with the 4v7q example, I would like to be able to execute commands such as: color #1 "vp4" red `mm #1/"vp4" to #2/"vp4" These ontologies could be grabbed from the cif file and if the user decides define their pwn ontologies/groupings. If such a feature does not exist, would you consider exposing such a feature to the user? Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

3 4

Orient many tetramers
by Alexandra Zahradnikova 30 Sep '25

30 Sep '25

Hi I have a set of tetramers created by AlphaFold. They are randomly oriented. In order to measure their pore size in a third-party program, I need to orient them with their z axis pointing in the z direction. I can orient them with respect to the screen, but I don't know how to save this view orientation (i.e. so that the z axis in the pdb file goes vertically). Is there any way how to do it? The switch in the "save" command specifying whether to use transformed or untransformed coordinates does not make any difference, and the file is always saved in the original orientation. Best Sasha

3 4

Suggestion for viewdock
by John Irwin 29 Sep '25

29 Sep '25

Hi Team We love viewdock. We would like to suggest allowing hotkeys for adjusting status e.g. for prioritization so that we do not need to mouse all the way down to click to change status. We think this might be a small change with a big usability and productivity impact. Thank you John John Irwin UCSF Pharmaceutical Chemistry http://irwinlab.compbio.ucsf.edu

3 3

Just a Big Thank You
by Esmaeeli,Reza 25 Sep '25

25 Sep '25

Dear ChimeraX Developers, This is Reza and I’m a computational chemist and protein designer. I’ve been a long time user of Chimera and now ChimeraX. Among many visualization programs that I have tried extensively including PyMOL, VMD, Maestro, ChimeraX has remained my favorite. I just wanted to take a moment and write this email just to say thank you for your amazing work. Even though it is free for academic users, this email is the least I should do after so many hours that I have enjoyed using it. The interface is great. The diverse set of features and modules are awesome. And the command line and scripting capabilities are so intuitive and easy to use. Can’t wait to see what comes next. Best Regards, Reza ChimeraX 1.10.1 on macOS Tahoe

4 3

Re: [Chimera-users] Mapping conservation onto a structure
by Elaine Meng 25 Sep '25

25 Sep '25

Hi Shelley! Chimera and ChimeraX are two separate programs, so there are various differences. The email address for ChimeraX questions, chimerax-users(a)cgl.ucsf.edu is CC'd here. I'll answer for ChimeraX since that's what you're using -- ChimeraX has a Sequence Viewer tool which is basically the logical equivalent of Chimera's Multalign Viewer, see: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/sequenceviewer.html> See also the detailed tutorial on using ChimeraX to map conservation from a sequence alignment onto structures: <https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/conservation-…> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Sep 25, 2025, at 8:36 AM, Shelley Copley via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Has Multalign viewer been taken down? I don’t see it in ChimeraX 1.10. Is there a different way to map sequence conservation onto a structure? > Thanks! > Shelley

2 1

Is there a way to download a pdb and it's associated density map in one command
by Samuel Haysom 24 Sep '25

24 Sep '25

Is there any way I can fetch a pdb file from the web (e.g. $ open 1X2Y) and then also automatically fetch the associated cryoEM map if there is one? Looking in the mmCif file, there is a flag for the associated emdb-map (e.g. in 5ljo the mmCIF file there is a _pdbx_database_related.db_id flag with the corresponding id. It would be useful if this could be added as a flag to the open command if it isn't already. I'm sure it is also possible in some kind of script but I'm not hugely familiar with how to script in chimeraX. Samuel Haysom Senior Scientist • Protein Sciences Nxera Pharma UK Limited +44 (0)1223 949201 • Steinmetz Building, Granta Park, Great Abington Cambridge, CB21 6DG, United Kingdom The information in this e-mail is confidential and may be legally privileged. It is intended for the exclusive attention of the addressee stated above and should not be copied or disclosed to any other. If you have received this transmission in error, please contact the sender immediately, make no use of its contents and delete this message from your system. Contact and registered office address: Nxera Pharma UK Limited, Granta Park, Great Abington, Cambridge, CB21 6DG. Company No: 06267989.

4 3

Ligand center
by NUR AIDA SAKINAH 24 Sep '25

24 Sep '25

Hi ChimeraX teams, I want to search ligand center for docking analysis. What command do I need to use to retrieve the ligand center (x,y,z)? Example pdbid is 4yvv and the ligand is GBM. So i want the GBM's x,y,z coordinates. Thank you. Regards, Aida.

3 2

Regarding the method used by chimeraX for SASA calculation
by Prathvi Singh 23 Sep '25

23 Sep '25

Hi Elaine, I have used NACCESS ( https://www.bioinf.manchester.ac.uk/naccess/nac_intro.html) to calculate the SASA for a protein. It used the Lee & Richards (1971, J. Mol. Biol., 55, 379-400) method to calculate SASA. I wanted to know whether chimeraX also uses the same method to calculate SASA or not. If not, then can you mention how the chimeraX method differs from the method used by NACCESS? Thanks in advance, Prathvi Singh, Research Fellow, Department of Biological Sciences & Bioengineering, Indian Institute of Technology, Kanpur-208016

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About "Minimizing Structure" feature in Chimera
by Zheyun Wang (MED,124090655) 23 Sep '25

23 Sep '25

Dear ChimeraX developers: I am Wang Zheyun, a student in Chinese University of Hong Kong, Shenzhen. In my computational biology course, our professor demonstrated to us that the molecular structure (a file containing several water molecules) can be changed to an energy-minimizing structure using "Minimizing structure" function in Chimera. However, I cannot find this function in ChimeraX(1.10.1), and professor told me that these two are completely different softwares. Is this function available in ChimeraX? If so, may I know where it is? If not, will this be added to ChimeraX or is it deliberately deleted? Looking forward to your reply! Sincerely, Wang Zheyun

2 1

Python API: locate_maximum logic
by nrajan53045＠utexas.edu 19 Sep '25

19 Sep '25

Hi there, I was hoping to implement something similar to the rigid rotation/translation optimization within fitmap due to its efficiency. I have some code which appears to implement the same logic as locate_maximum from your github, but is returning wildly different affine matrices than I expect. I just had a couple of questions regarding the logic: 1) locate_maximum receives an conversion matrix from world to voxel space (xyz to ijk) as one of its parameters from volume's matrix_and_transform function. I was wondering what this matrix actually is? I was tracing through the matrix_and_transform function and I couldn't really figure this out. I am currently assuming that the transform matrix is a 3 x 4 affine matrix: 1/v * (I | -O). Where v is the isotropic voxel size, I is a 3 x 3 identity matrix and O is a 3 x 1 vector representing the origin of the map. 2) Within each step of a segment, the following is done (from steps_to_maximum): ``` if step_types: for step in range(steps): calculate_step = step_types[step % len(step_types)] xyz_to_ijk_tf = xyz_to_ijk_transform * move_tf step_tf = calculate_step(points, point_weights, rotation_center, data_array, xyz_to_ijk_tf, ijk_step_size, metric, syminv = syminv, values = values, gradients = gradients) move_tf = move_tf * step_tf ``` In this loop, xyz_to_ijk_transform looks like the full conversion matrix from world to voxel space. But each iteration also multiplies it by move_tf before applying the step calculation, and then updates move_tf again with step_tf. At first glance, it seems like we’re reapplying the same full transform at every step... so why not just apply it once, instead of multiplying it repeatedly inside the loop? And then when we return to locate_maximum, move_tf is once again applied to the full conversion matrix. before continuing the iteration. I apologize if this is nitty gritty detail, but I would really like to make sure my logic is sound when I am implementing my version of this algorithm. Thank you for your time, Nikhil Rajan

2 1

Generate a volume from a shape
by Guillaume Gaullier 18 Sep '25

18 Sep '25

Hello, I am trying to do something seemingly simple, but can't figure out what I am doing wrong. I have an mrc map open as model #1, moved the center of rotation somewhere, then generated a sphere with: shape sphere radius 30 center cofr I got a sphere as model #2, good. Then I want to turn this sphere into a mask, which I try doing like this: volume onemask #2 ongrid #1 At which point I get this error: Expected a density maps specifier or a keyword The documentation of 'volume onemask' says it needs a surface specification as the first argument, and the model panel shows that there is no surface associated to the sphere (then why/how is it displayed? not sure), so that all seems to make sense. And I am stuck at this step: how do I turn this sphere into a surface so I can generate a volume from it? I read the documentation for 'surface', 'volume' and 'shape' but can't find anything to solve this problem. Thank you in advance, Guillaume När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: 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

3 3

Guidance on SASA/RSA calculation in ChimeraX
by Kazi Sayeeda 16 Sep '25

16 Sep '25

Dear ChimeraX Support Team, I am currently using ChimeraX (v1.10.1) to study whether certain amino acid residues are surface-exposed or buried in my protein structures (WT and mutants from AlphaFold/NeuroSnap). To assess this, I measured solvent accessible surface area (SASA) with the following commands: measure sasa #1 measure sasa #1:92 measure sasa #1:562 This gives me the following SASA values (in Å²): * WT Ala92: 216.4 Å² * WT Gly562: 189.0 Å² When I compare these to published maximum ASA (MaxASA) values from Tien et al. 2013 (probe radius 1.4 Å): * Ala (max ASA) = 129 Å² * Gly (max ASA) = 104 Å² I get relative solvent accessibility (RSA) values greater than 1: * Ala92: 216.4 / 129 = 1.68 * Gly562: 189.0 / 104 = 1.82 Since RSA should not exceed 1, I believe I am mismatching ChimeraX’s calculation settings with the MaxASA reference set. So my questions are: 1. What radii model and probe radius does measure sasa in ChimeraX use by default? 2. Is there a way in ChimeraX to directly assign per-residue SASA attributes and normalize them internally (so RSA values remain ≤1)? 3. If ChimeraX defaults differ from published MaxASA tables, would you recommend reporting only SASA values, or generating my own MaxASA reference values with ChimeraX for consistency? I would be very grateful for any guidance or documentation pointers so I can report values in a way that is consistent and interpretable. Best, Kazi Sayeeda PhD Candidate Dept. of Cell and Developmental Biology (Krendel Lab) SUNY Upstate Medical University Syracuse, NY 13210 sayeedak(a)upstate.edu<mailto:%20sayeedak@upstate.edu>

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Re: scan results for vr.ucsf.edu
by Tom Goddard 15 Sep '25

15 Sep '25

Hi Greg, The web site report for vr.ucsf.edu <http://vr.ucsf.edu/> you shared takes me to web site that requires a login if I want to see what links are broken. Tom > On Sep 15, 2025, at 6:04 PM, Siteimprove Reports <reports(a)siteimprove.com> wrote: > > > Hi there, > Greg Couch (gregc(a)cgl.ucsf.edu <mailto:gregc@cgl.ucsf.edu>) wants to share a dashboard report with you. The report was generated from "DCI score dashboard" at 6:02 PM on 9/15/2025. > > View report <https://reports.siteimprove.com/sendnow/8343/c77e8c4c-b3d9-4ba5-b4eb-1c17a3…> > > > > > > > > > > View report <https://reports.siteimprove.com/sendnow/8343/c77e8c4c-b3d9-4ba5-b4eb-1c17a3…> > > © 2025 Siteimprove > Havneholmen 33, DK-1561 Copenhagen, Denmark >

1 0

Display the bfactor value when the mouse goes over a residue?
by Vincent CHAPTAL 15 Sep '25

15 Sep '25

Hello, I'd like to know, in addition to residue name and model, the bfactor of a residue when the mouse goes over it. For example model#1.20/A PHE 1482 bfactor 120.7 Could you help me to do it? Thanks a lot. Vincent -- Vincent Chaptal, PhD Director of GdR APPICOM Drug Resistance and Membrane Proteins Lab MMSB -UMR5086 7 passage du Vercors 69007 LYON FRANCE +33 4 37 65 29 01 http://www.appicom.cnrs.fr http://mmsb.cnrs.fr/en/

2 7

AlphaFold3 structures coloured in ChimeraX
by Vladimir Saudek 12 Sep '25

12 Sep '25

Hello, I am using ChimeraX 10.1 to display the results of AlphaFold3 predictions. I observe a large discrepancy between the colour coding of the quality of the structure (pIDDT) displayed at the output of the AF3 server and ChimeraX (I use the command color bfactor #1 palette AlphaFold, 1 being thenumbero of the structure to colour). ChimeraX's colouring indicates that the quality of the predicted structure is substantially lower then than that of theAF3 server. Is there any possibility to get ChimeraX to display the AF3 server colours? Below is an example, right AF3 output, left ChimedraX. Best regards Vladimir

6 8

Determine an atom-spec from a selection
by Guillaume Gaullier 12 Sep '25

12 Sep '25

Hello chimerax-users, I am comparing different structures that all look mostly identical, and I have to generate figures of some interesting place, but they of course don't all have the same residue numbers and chain IDs (would be too easy...). I managed to work around this problem this way: - open reference structure in which I know the chain IDs and residue numbers I want to look at - open another structure, align it to the reference with mmaker - use 'select zone' with option 'residues true' and an appropriate distance cutoff from the reference structure to select the equivalent residues in the structure under scrutiny: works nicely, I simply have to tweak the distance cutoff interactively depending on how different the current structure is compared to the reference, but it is easier than looking up residue numbers and chain IDs and keeping track of all this different info per structure I am missing one thing: I would like to save these selections as named selections, so I can easily select them again further down in the script. So I need a way to say 'name someName sel' except I can't use that last 'sel' keyword because it is never expanded to the actual atom-spec that would make this trick work, and instead always points to whatever is currently selected. Is there a way to do this? I looked at 'info sel level residue' that prints to the Log something close to what I need (although more than just the atom-spec). Ideally I would like this to work from a command script, so I can automate the generation of the picture of that interesting location from many structures. Thank you in advance, Guillaume När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: 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

2 2

High-Resolution images
by Khawar Siddiqui 09 Sep '25

09 Sep '25

Hi Tom, Hope you are fine. Nature Computational Science requires high-resolution VECTOR images like PDF. I noticed that ChimeraX does not have this option. Secondly, I also noticed that images can not be exported with 300-600 dpi Raster files like TIFF or PNG. How shall I proceed? I have no command-line experience. Thanking you in advance. Regards Sohail Dr Khawar Sohail Siddiqui, [cid:8e96f4e1-302e-423d-8433-4bdcdbb4da92]hoo.com This email and any files transmitted with it may contain confidential information. If you believe you have received this email or any of its contents in error, please notify me immediately by return email and destroy this email. Do not use, disseminate, forward, print or copy any contents of an email received in error.

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Re: [EXTERNAL] Question about the software features
by Elaine Meng 09 Sep '25

09 Sep '25

Hi Sepid, There is nothing to map genetic coordinates onto a structure. However, you can show the sequence that goes with your structure (if this is a protein, the amino acid sequence, NOT the DNA) in a separate window and choose residue(s) from there. How do you get the amino acid sequence? Well, you could fetch the corresponding UniProt ID, if you know what it is (e.g. go to uniprot.org <http://uniprot.org/> and search to find it), e.g. command open uniprot:LDLR_HUMAN ... or you can simply show the amino acid sequence directly taken from the structure, e.g. if it is chain B in your structure, command sequence chain /B See the Sequence Viewer documentation for how the sequence and associated structure interact. <https://rbvi.ucsf.edu/chimerax/docs/user/tools/sequenceviewer.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Sep 9, 2025, at 3:15 PM, Mazrouee, Sepideh (NIH/OD) [E] <sepid.mazrouee(a)nih.gov> wrote: > > Hi Elaine, > > Thank you for your suggestions. While arbitrary labels could be a workaround, I need a more precise solution. > > I have a list of genetic coordinates for several protein domains generated by another program. Is there a way to map these coordinates onto the ChimeraX GUI? maybe via the “Nucleotide,” “Sequence,” or a related menu option? If I can locate the residues in the structure, I can then apply custom labels you suggested to highlight them. > > I would appreciate your help! > > Best, > Sepid

1 0

Color cartoon transfer
by Михаил Егорочкин 07 Sep '25

07 Sep '25

Hello, my name is Michael. While using ChimeraX, I encountered a problem with transferring colored models. I created a session in Chimera where I loaded several PDB files, applied custom coloring to them, and now I want to combine the colorings from two different sessions. However, I cannot manage to do this. I tried using the .ccm format, but any session save results in a 0-byte file, and I haven’t found a solution yet. Do you have any idea how this issue can be resolved? Best regards, Michael.

2 2

Monitor distance throughout the trajectory
by Alexandra Zahradnikova 05 Sep '25

05 Sep '25

Hi I would like to record the evolution of distance between two atoms along all points of a MD trajectory into a file but I cannot find a command to keep saving/displaying the distance in the log for the whole trajectory, just for individual points (although of course the actual distance is shown in the GUI when the trajectory is played). Thanks in advance for help. Best regards Sasha

3 5

Re: ChimeraX bond rotation with right mouse
by Elaine Meng 05 Sep '25

05 Sep '25

Hello David Ron, For future reference, please use the chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> address CC'd here for asking questions, to ensure you get an answer. Right Mouse tool documentation says you can combine the "bond rotation" mouse mode with Shift key to move the larger side instead of the smaller side. Scroll down to see the "bond rotation" description: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/mousemodes.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Sep 5, 2025, at 7:00 AM, David Ron <dr360(a)cam.ac.uk> wrote: > > Dear Dr. Meng, > Can you advise on a matter arising in ChimeraX [version 1.10 (2025-06-26)] > When using the right-mouse option to rotate a bond, is there an option to specify which part of the model moves and which part stays in place? > ChimeraX’s default seems set (intelligently enough) to rotate the portion of the model with the smallest mass (the fewest atoms), but sometimes it is convenient to be able to use then right mouse to rotate the bulkier part of the model, leaving the less bulky part in place. > Can this be achieved? > [I am aware of the option of using the command line to specify torsion angle about a dihedral (and which parts of the model moves), but this requires entering a specific angle of rotation and thus lacks the kind of fine control afforded by the right mouse bond rotation feature]. > Thanks for considering. > Sincerely, > David Ron > Cambridge Institute for Medical Research > University of Cambridge > Keith Peters Building > Addenbrookes Hospital > Cambridge CB2 0XY > United Kingdom > Office: +44 1223 768 940 > Mobile: +44 7941 015 666 > Email: dr360(a)cam.ac.uk

2 1

ChimeraX 1.8 user manual
by NUR SYAMIM SYAHIRAH MAT HUSSIN 04 Sep '25

04 Sep '25

Hi, I am a new user. I am working on aptamer design. The target is animal protein. However, I am not very capable of using ChimeraX to view my aptamer-binding (after finishing docking). Can I get any tips, manuals, or video demonstrations that relate to the study? Regards PENAFIAN: E-mel ini dan apa-apa fail yang dihantar bersama-samanya ("Mesej") adalah dihasratkan hanya untuk kegunaan penerima yang dinyatakan di atas dan mungkin mengandungi maklumat yang tidak umum, bermilik, istimewa, sulit dan dikecualikan dari penzahiran di bawah undang-undang yang terpakai termasuklah Akta Rahsia Rasmi 1972. BACA SELANJUTNYA... <https://mail.uitm.edu.my/disclaimer> DISCLAIMER : This e-mail and any files transmitted with it ("Message") is intended only for the use of the recipient(s) named above and may contain information that is non-public, proprietary, privileged, confidential and exempt from disclosure under applicable law including the Official Secrets Act 1972. READ MORE... <https://mail.uitm.edu.my/disclaimer>

2 1

Hide missing residues label
by colin＠gauvin.id 04 Sep '25

04 Sep '25

Hello all, If there are a number of missing residues, sometimes there is a label such as "16 residues" at the dashed line where they would be. Is there a way to hide this for figure making? For the life of me, I cannot figure it out. Best, Colin

2 1

residues labels not showing; no error in the log
by Krishnan Raman 04 Sep '25

04 Sep '25

[cid:image001.png@01DC1DA9.88EDB2F0] Residue labels not showing up with no error in the log! I am sure iam missing something. Krishnan Raman Executive Director, Structural Biology BioCryst Pharmaceuticals CONFIDENTIALITY NOTICE This email, including any attachments, may contain confidential or legally privileged information that is intended only for the individual or entity to whom it is addressed. If you are not the intended recipient, please be advised that any dissemination, distribution or copying of this email and any attachment is strictly prohibited. If you have received this email in error, please reply to the sender so that BioCryst Pharmaceuticals, Inc. can take corrective measures and then permanently delete this email and any attachment, including any printed copies. Thank you.

2 1

Cylindrical averaging for radial density profiles
by Dmitry Semchonok 04 Sep '25

04 Sep '25

Dear Colleagues, I need to perform cylindrical averaging of membrane protein density maps (MRC files) to generate radial density profiles for membrane thickness analysis. Does ChimeraX have built-in functionality for this, or are there existing scripts/plugins available? If not, could you provide guidance on the best approach to implement this? Thank you! Kind regards, Dmitry

2 3

How to apply selected graphics JUST to the side chain and not the backbone?
by mfmccl＠berkeley.edu 02 Sep '25

02 Sep '25

Hello all! I can't seem to figure out how to apply selected graphics to give a silhouette on residues of interest without it adding a silhouette to the side chain and the respective backbone cartoon. Is it possible to just select the sidechain atoms only? I've tried my usual tricks but can't seem to get it to work. I've tried "cartoon suppress true" & selecting the individual atoms of the sidechain but it always also selects the cartoon backbone. Thanks! Madi

2 2

Minimize structure capability in chimeraX?
by Kabir Gupta 02 Sep '25

02 Sep '25

Hi all, Does ChimeraX currently have the capability to minimize a structure? The functionality I'm talking about is of the sort available under Tools -> Structure Editing -> Minimize Structure... in the original Chimera. Last I can find is from a mail thread in 2020, at which point this had not yet been implemented in ChimeraX. Is there an acceptable substitute to achieve the same thing now, or do I have to reopen in original Chimera to do minimizations? Thanks very much, Kabir

2 2

An issue with Boltz-2 in ChimeraX daily
by Enrico Martinez 02 Sep '25

02 Sep '25

Dear ChimeraX users! I am testing the Boltz-2 on Mac in the ChimeraX-daily: for one receptor (provided fasta sequence) and 5 ligands (provided smiles strings for each compound). My calculations are running on GPUs and I see the Boltz-2 folder with the results. However, the ChimeraX send the following error message (copied directly from log): Running Boltz prediction of 5 ligands on gpu Using cached multiple sequence alignment Running boltz prediction failed with exit code 1: command: /Users/enrico/boltz22/bin/boltz predict /Users/enrico/Desktop/boltz_2 --accelerator gpu --no_kernels stdout: Boltz version 2.2.0 Checking input data. Processing 5 inputs with 5 threads. Running structure prediction for 5 inputs. Predicting: | | 0/? [00:00<?, ?it/s] Predicting: 0%| | 0/5 [00:00<?, ?it/s] Predicting DataLoader 0: 0%| | 0/5 [00:00<?, ?it/s] Predicting DataLoader 0: 20%|██ | 1/5 [01:55<07:42, 0.01it/s] Predicting DataLoader 0: 40%|████ | 2/5 [03:55<05:53, 0.01it/s] Predicting DataLoader 0: 60%|██████ | 3/5 [05:53<03:55, 0.01it/s] Predicting DataLoader 0: 80%|████████ | 4/5 [07:56<01:59, 0.01it/s] Predicting DataLoader 0: 100%|██████████| 5/5 [09:59<00:00, 0.01it/s]Number of failed examples: 0 Predicting DataLoader 0: 100%|██████████| 5/5 [09:59<00:00, 0.01it/s] Predicting property: affinity Checking input data for affinity. Running affinity prediction for 5 inputs. stderr: 0%| | 0/5 [00:00<?, ?it/s] 20%|██ | 1/5 [00:05<00:23, 5.78s/it] 100%|██████████| 5/5 [00:05<00:00, 1.17s/it] GPU available: True (mps), used: True TPU available: False, using: 0 TPU cores HPU available: False, using: 0 HPUs /Users/enrico/boltz22/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/logger_connector/logger_connector.py:76: Starting from v1.9.0, `tensorboardX` has been removed as a dependency of the `pytorch_lightning` package, due to potential conflicts with other packages in the ML ecosystem. For this reason, `logger=True` will use `CSVLogger` as the default logger, unless the `tensorboard` or `tensorboardX` packages are found. Please `pip install lightning[extra]` or one of them to enable TensorBoard support by default Mon Sep 1 14:38:24 2025: Loading Boltz structure prediction weights /Users/enrico/boltz22/lib/python3.11/site-packages/pytorch_lightning/utilities/migration/utils.py:56: The loaded checkpoint was produced with Lightning v2.5.0.post0, which is newer than your current Lightning version: v2.5.0 Mon Sep 1 14:38:35 2025: Finished loading Boltz structure prediction weights Mon Sep 1 14:38:35 2025: Starting structure inference /Users/enrico/boltz22/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:420: Consider setting `persistent_workers=True` in 'predict_dataloader' to speed up the dataloader worker initialization. /Users/enrico/boltz22/lib/python3.11/site-packages/torch/utils/data/dataloader.py:684: UserWarning: 'pin_memory' argument is set as true but not supported on MPS now, then device pinned memory won't be used. warnings.warn(warn_msg) Mon Sep 1 14:38:44 2025: Begin structure inference ligand4 (1 of 5) /Users/enrico/boltz22/lib/python3.11/site-packages/boltz/model/loss/diffusionv2.py:51: UserWarning: The operator 'aten::linalg_svd' is not currently supported on the MPS backend and will fall back to run on the CPU. This may have performance implications. (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/aten/src/ATen/mps/MPSFallback.mm:15.) U, S, V = torch.linalg.svd( Mon Sep 1 14:40:40 2025: End structure inference ligand4 (1 of 5) Mon Sep 1 14:40:40 2025: Begin structure inference ligand5 (2 of 5) Mon Sep 1 14:42:40 2025: End structure inference ligand5 (2 of 5) Mon Sep 1 14:42:40 2025: Begin structure inference ligand2 (3 of 5) Mon Sep 1 14:44:38 2025: End structure inference ligand2 (3 of 5) Mon Sep 1 14:44:38 2025: Begin structure inference ligand3 (4 of 5) Mon Sep 1 14:46:41 2025: End structure inference ligand3 (4 of 5) Mon Sep 1 14:46:41 2025: Begin structure inference ligand1 (5 of 5) Mon Sep 1 14:48:44 2025: End structure inference ligand1 (5 of 5) Mon Sep 1 14:48:57 2025: Finished structure inference Mon Sep 1 14:48:57 2025: Loading affinity prediction weights Traceback (most recent call last): File "/Users/enrico/boltz22/bin/boltz", line 8, in <module> sys.exit(cli()) ^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/click/core.py", line 1157, in __call__ return self.main(*args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/click/core.py", line 1078, in main rv = self.invoke(ctx) ^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/click/core.py", line 1688, in invoke return _process_result(sub_ctx.command.invoke(sub_ctx)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/click/core.py", line 1434, in invoke return ctx.invoke(self.callback, **ctx.params) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/click/core.py", line 783, in invoke return __callback(*args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/boltz/main.py", line 1419, in predict model_module = Boltz2.load_from_checkpoint( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/pytorch_lightning/utilities/model_helpers.py", line 125, in wrapper return self.method(cls, *args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/pytorch_lightning/core/module.py", line 1581, in load_from_checkpoint loaded = _load_from_checkpoint( ^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/pytorch_lightning/core/saving.py", line 63, in _load_from_checkpoint checkpoint = pl_load(checkpoint_path, map_location=map_location) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/lightning_fabric/utilities/cloud_io.py", line 60, in _load return torch.load( ^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/torch/serialization.py", line 1491, in load with _open_zipfile_reader(opened_file) as opened_zipfile: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/enrico/boltz22/lib/python3.11/site-packages/torch/serialization.py", line 771, in __init__ super().__init__(torch._C.PyTorchFileReader(name_or_buffer)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ RuntimeError: PytorchStreamReader failed reading zip archive: failed finding central directory Could you precise which package causes this issue and how would the problem be solved in the ChimeraX update? Many thanks for help!! Enrico

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Boltz-2 in ChimeraX daily
by Enrico Martinez 02 Sep '25

02 Sep '25

Dear ChimeraX users! I am testing the Boltz-2 on Mac in the ChimeraX-daily: for one receptor (provided fasta sequence) and 5 ligands (provided smiles strings for each compound). My calculations are running on GPUs and I see the Boltz-2 folder with the results. However, the ChimeraX send the following error message (coppied directly from log):

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Publication Request
by Russell Couch 29 Aug '25

29 Aug '25

Hello UCSF! My name is Russell and I am a 17 year old student seeking approval from the developers to use ChimeraX in the publication of educationally-intended (not commercially-intended) content I would like to design using the program and animate separately. I would like to use ChimeraX to, for example, compile individual proteins into a complete infectious pathogen in order to demonstrate the roles of individual proteins in the process of infection, disease progression, and possible treatment. I want to firmly state that my personal purpose of the publication is educational, though I understand YouTube is inherently a commercial platform. When complete, the videos would be uploaded to a brand new, unmonetized channel dedicated to my educational publications. There would be no other co-collaborators, as in people frequently working with me and using ChimeraX to produce educational content. This is a personal project and I would be the only one using the program to produce my content. If another creator wanted to collaborate with me using their own research and resources (assuming they have all the proper permission like I'm asking for), would that be allowed, assuming the collaboration is occasional and on a per-video basis rather than consistent or unifying, such as two channels deciding to join together? On a bit of a more personal note, I am applying to college soon and am very interested in a couple of colleges in California. I am very passionate about engineering, particularly chemical engineering, and I believe the cures of tomorrow are waiting to be discovered. I am on a mission to discover them and make them available to all. While I am determined to be the change I want to be no matter where I go, I would like to attend a good engineering school if possible, and am personally very attracted to the idea of going to college in California. Some of the very best engineering schools in the country are in California, and getting into them would be a dream come true, though I am realistic and prepared to achieve my goals without any of their external resources. These resources, while valuable, mean nothing without the internal drive to strive. Regardless of acceptance, the colleges in California most intriguing to me are UCB, Caltech, and Stanford, though UCSD, Irvine, Davis, and many other schools there all have fantastic engineering programs, and are more statistically favorable in terms of acceptance, though still quite selective. I know UCSF is a medical school, but it shares with these colleges very high selectivity, and I would love to gather any potential advice, especially coming directly from another top college. I greatly appreciate you taking the time to read my request and am very excited to use ChimeraX, whether for personal or educational use. Sincerely, Russell Couch

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Coloring different regions
by Vojo P Deretic 29 Aug '25

29 Aug '25

Hi How to color different domains in a structure in ChineraX. I tried selecting residues on the sequence and can get an outline over the selection but how do I color different regions and keep all of them differently colored plus save the work? Thanks Sent from my iPhone with lots of typos and autocorrect nonsense - my apologies...

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ISOLDE installation error
by Zhou, Tongqing (NIH/VRC) [E] 27 Aug '25

27 Aug '25

Dear All, I am having problem install ISOLDE on a new MacBook. My ChimeraX version is 1.10rc202505310246 (2025-05-31). When installing from Toolshed, it says: ERROR: Could not find a version that satisfies the requirement ChimeraX-Core~=1.10.0 (from chimerax-isolde) (from versions: none) ERROR: No matching distribution found for ChimeraX-Core~=1.10.0 Best regards, Tongqing Tongqing Zhou, Ph.D. Principal Investigator and Chief Structural Virology and Vaccinology Section Structural Biology and Structural Bioinformatics Cores Vaccine Research Center (VRC), NIAID National Institutes of Health Building T40, Room 117 (Office) Building 40, Room 4609B (Lab, shipping) 40 Convent Drive, Bethesda, MD 20892 Office: (301) 761-7068 Cell: (240) 695-0536 https://www.niaid.nih.gov/research/tongqing-zhou-phd tzhou(a)nih.gov<mailto:tzhou@nih.gov>

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Displaying maps with threshold defined by mapstats
by Grundmann,Lorenz Emanuel 27 Aug '25

27 Aug '25

Dear ChimeraX-Team and all, I want to visualize multiple cryoEM maps in a comparative manner. Therefore, I would like to display them with a threshold level of e.g. 90% their maximum voxel value. Is this possible in chimerax? Any help would be greatly appreciated. Thank you. Best, Lorenz

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aborting slow hbonds command
by Daniel Larsson 25 Aug '25

25 Aug '25

Is it possible to prematurely stop a command issued on the command line that takes too long time? I often have sessions with many (more than 20) large ribosome structures open at the same time. I sometimes mistype the restrict atom-spec2 argument for the hbonds command and ChimeraX goes through each of the structures one by one twice, which can take very long time. I wish there were a flag to the hbonds command to only consider the models in atom-spec1, so that those typos does not spawn a search across all models. In addition, it would be great if the code for the hbonds command could be optimized. Why iterate over all models if only atoms in one model are in atom-spec1? Regards, Daniel När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: 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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ISOLDE released for ChimeraX 1.10
by Tristan Croll 22 Aug '25

22 Aug '25

Hi all, Just a note for ISOLDE users: ISOLDE 1.10 is now out on the TooShed, ready for use with ChimeraX 1.10.x. Please enjoy! Best, Tristan -- Altos Labs UK Limited | England | Company reg 13484917 Registered address: 3rd Floor 1 Ashley Road, Altrincham, Cheshire, United Kingdom, WA14 2DT

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Model-Map coloring using the ChimeraX
by Andrew Mugo 21 Aug '25

21 Aug '25

Dear ChimeraX user support team, I am having a problem of coloring map based on the model color. I uninstalled and re-installed ChimeraX 1.9/1.10 but when I try to color the map, the software gives electrostatic color like. Please let me know how I can solve this problem. Best regards, Andrew

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Residue Interaction Network visualisation using chimerax
by Gagandeep Singh 20 Aug '25

20 Aug '25

Dear team , I have generated residue interaction network (RIN) data using RING 4.0 and would like to visualize this . I am familiar with UCSF Chimera, which supports visualization of RIN data, and I was wondering if ChimeraX also offers similar functionality. Kind regards -- *गगनदीप सिंह **/ Gagandeep Singh* *डॉक्टरेट का विद्यार्थी **/ Doctoral student* *ब्रिक - ट्रासलेशनल स्वास्थ्य विज्ञान और प्रौद्योगिकी संस्थान* *BRIC- Translational Health Science and Technology Institute* *(भारत सरकार के जैव-प्रौद्योगिकी विभाग का एक स्वायत्त संस्थान)* *(An autonomous institute of the Dept of Biotechnology, Govt Of India)* *NCR Biotech Science Cluster,* *3rd Milestone, Faridabad–Gurugram Expressway,* *PO box #04, Faridabad- 121001 (Haryana)*

2 1

Question about the software features
by Mazrouee, Sepideh (NIH/OD) [E] 19 Aug '25

19 Aug '25

Hi, I had the chance to use ChimeraX recently for aligning some predicted protein 3D structures and it looks wonderful. However, I need to do some labeling of the visualization (including labeling of specific protein domains) and I wasn't sure if such feature exists in the software or there might be a way to make it happen. I would highly appreciate your help if you could provide me with some online resources to educate myself or join a call with some team members to help us out. Best regards, Sepid Sepideh Mazrouee, PhD Researcher, Office of Data Science Strategy (ODSS) Office of Director, National Institute of Health (NIH<https://www.nih.gov/>)

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Select atoms/chains by _atom_site.label_asym_id instead of _atom_site.auth_asym_id?
by Ute Roehrig 19 Aug '25

19 Aug '25

Hello, Is there a way to select atoms/chains from a mmcif file by their _atom_site.label_asym_id value instead of the _atom_site.auth_asym_id value? Thank you for your help, Ute

2 1

Question Regarding Contacts Command in ChimeraX
by Andrew Guo 19 Aug '25

19 Aug '25

Hello, My name is Andrew Guo, an undergraduate at the University of Maryland College Park, doing research under Dr. John Orban with help from Dr. Andy LiWang from the University of California Merced, in the field of protein fold switching. Dr. LiWang recently used ChimeraX to calculate vdW contacts closer than 3.8 A between carbons in the context of a fold switching region in a small list of 26 "metamorphic" proteins (see here <https://doi.org/10.1073/pnas.2422725122>). I am now working on automating the whole process of calculating these contacts. In doing so, I have encountered a strange inconsistency that I do not know how to fix, and was hoping to gain some insight from the people who have developed ChimeraX. Previously, the overall contacts count was calculated by first calculating interdomain contacts then intradomain contacts and summing the two. It would be much simpler to calculate the contacts in one "whole" command instead of restricting the command to just interdomain or intradomain contacts. However, I have found that this "whole" command sometimes includes ligand contacts. For instance, for the pdb code 4O01A and region of interest residues 446-478, I have the following set of commands: interdomain: contacts /A:446-478@C* restrict /A:1-445,479-506@C* distance 3.8 reveal true name vdW output 13 intradomain: contacts /A:446-478@C* restrict /A:446-478@C* distance 3.8 reveal true name vdW output 8 "whole": contacts /A:446-478@C* restrict /A@C* distance 3.8 reveal true name vdW output 22 Obviously, 13 and 8 do not sum to 22. Ligand command: contacts /A:446-478@C* restrict ligand distance 3.8 reveal true name vdW This ligand command had an output of 1 and was the following: /A LEU 463 CD1 /A LBV 600 CMA (alt loc A) This contact was also the extra contact found in my "whole" command output, so I could just run the two commands (whole and ligand) and subtract the output of the ligand command from the output of the whole command. However, for the pdb code 3KMZA and region of interest residues 393-421, I have the following: interdomain: contacts /A:393-421@C* restrict /A:1-392@C* distance 3.8 reveal true name vdW output 0 intradomain: contacts /A:393-421@C* restrict /A:393-421@C* distance 3.8 reveal true name vdW output: 1 distances atom1 atom2 distance /A MET 400 CG /A GLU 401 C 3.788 "whole": contacts /A:393-421@C* restrict /A@C* distance 3.8 reveal true name vdW output: 1 distances atom1 atom2 distance /A MET 400 CG /A GLU 401 C 3.788 ligand: contacts /A:393-421@C* restrict ligand distance 3.8 reveal true name vdW output 6 1-6 = -5 contacts Using my method, I get -5. Clearly, this is bad. The ligand command gave these 6 contacts: 6 distances atom1 atom2 distance /A THR 397 CG2 /A GOL 3 O3 3.321 /A ARG 394 CD /A GOL 3 O2 3.411 /A ILE 396 CA /A GOL 3 O3 3.436 /A ILE 396 CG2 /A GOL 3 O2 3.667 /A ILE 396 C /A GOL 3 O3 3.703 /A ILE 396 CB /A GOL 3 O3 3.721 However, these contacts were not part of the output of the whole command, unlike in the case of 4O01A. Is there something I am doing wrong with how I am setting up my commands? Please let me know if further information is needed! Thank you, Andrew

3 2

Log Setting
by NUR AIDA SAKINAH 18 Aug '25

18 Aug '25

Hi ChimeraX teams, I am using ChimeraX version 1.9 in dark theme, when open the saved session, the log shown in highlighted grey colour if i’m not mistaken. So, is there a setting to make it easier to view the log for the saved session? Thank you. Regards, Aida

2 1

B-factor and error in distance measurements
by Charles Midgett 18 Aug '25

18 Aug '25

I have two structures of a protein solved to different resolutions, one pretty good and the second not so good, and I want to compare distances between congruent atoms in the structures. It occurred to me that I have no idea if the differences in the distances are within the positional error of the atoms or not. Therefore, is there a way to propagate the positional uncertainty in the B-factors into a linear distance uncertainty? Sincerely, Charles

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Multiple sequence alignment display
by Betancurt, Leonardo 18 Aug '25

18 Aug '25

Hello, I would like to display a multiple sequence alignment based on structure after match maker. I use the command ”mm #!1-4 to #5 showAlignment true” but ChimeraX shows multiple pairwise alignments, is there a way to create a multiple sequence alignment? Thank you, Leo Betancurt, Ph.D. Post Doctoral Researcher | Zatopek Lab<https://www.neb.com/en-us/research-labs/zatopek-lab?srsltid=AfmBOoqPDIvrCfa…> New England Biolabs Inc. 📞 (978) 380-7290 📱 (351) 350-4075 [signature_474729057]<http://www.neb.com/>

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Re: ChimeraX support: Alphafold contacts
by Elaine Meng 14 Aug '25

14 Aug '25

Hi Tony! There are lots of options in menu: Select... Contacts, so it rather depends on all of the specific settings that you chose. Here is the help for that GUI: <https://rbvi.ucsf.edu/chimerax/docs/user/selectcontacts.html> To summarize in regard to your questions... If you are in the Chains tab, you have a choice to use atomic distance or buried surface area. If you chose atomic distance it is using all the atoms and doesn't care what is backbone or sidechain. It would be the minimum distance (closest pair). At any point you can just simply list the residues in the current selection, e.g. command info residues sel ... which will go to the Log but you could alternatively save to file, e.g. info residue sel saveFile ~/Desktop/contacts.txt If you are in the Atomic tab, then you have the choice to use VDW overlap (negative distance between VDW surfaces) or center-center distance as the main criterion. If using that tab, presumably you would have already selected one of the chains and then designate to limit the results to atom pairs where one of the atoms is selected. You don't have to go through GUIs. If you just want to list residues in one chain with any atom within some distance of any atom in another chain, you could use commands like the following to select protein residues in chain A within 5.0 Angstroms of protein residues in chain C. The "protein" intersections are because some structures have water, ligand, ions with the same chain IDs as the protein chains, but I wanted to only consider the protein. select (/A & protein) & (/C & protein) :<5.0 info residues sel If the chains were only protein anyway, or you wanted to include any nonprotein residues, could be simpler select /A & /C :<5.0 See command-line zone specification and combinations such as intersection (&): <https://rbvi.ucsf.edu/chimerax/docs/user/commands/atomspec.html#zones> Again it is all atoms and the closest pair. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Aug 10, 2025, at 5:39 PM, Anthony Newcombe <anthony.newcombe(a)appliedbiopharm.com> wrote: > > Hello Elaine > > I have a commercial license of ChimeraX. Further to the email below, I have been using the menu and GUIs to select > contacts as described in your online message below > > https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu… > > This highlights the residues, and returns ' 267 atoms, 264 bonds, 32 residues, 1 model selected' between chains A and C > > But is there a simple command to list the identified residues as an output that are within less than 5 Angstroms and may interact for chain A or chain C, ie > > LEU264 > SER265 > ALA266 > > Also one question regarding the atomic distance used, is this a max distance between side chains, or the distance between the peptide backbones? > > Thanks for the help and apologies if these are simple questions > > Many thanks > > Tony

2 2

Assistance: ChimeraX morph
by Priyanka Abeyrathne 12 Aug '25

12 Aug '25

Hi, I have two cryo-EM models (PDBs) at neutral and acidic pH conditions, both containing 486 amino acids. I would like to compare them by calculating the RMSD per residue, and then generate a morphing animation between the two structures. I used the following commands in ChimeraX: 1. I aligned the two structures using MatchMaker: mm #1 to #2 showAlignment true 2. I clicked on one amino acid in the MatchMaker alignment results to highlight the aligned residues. 3. Then I used the command: select ~sel to select residues with an RMSD greater than 1 Å. 4. To visualize the atoms of the selected residues with high RMSD, I ran: display sel & protein 5. I then cleared the selection using: select clear 6. Finally, I attempted to generate a morphing animation using: morph #1,2 wrap true frames 60 However, this command did not work. Could you please help me troubleshoot this? Thank you. Kind regards, Priyanka

2 1

Creating an AtomicStructure object (along with other atomic objects) from scratch using Python API
by nrajan53045＠utexas.edu 11 Aug '25

11 Aug '25

Hi there, I am new to ChimeraX and its python API. As I was looking through the documentation, I noticed there were some atomic data classes (AtomicStructure, Atom, Atoms, Residue). Say I have a PDB file with information about all the atoms in the model, am I able to simply create Atom objects from reading the PDB file and, consequently, add these Atom objects to an AtomicStructure object? The reason I want to do this is because I want to use the fitmap function while limiting any disk IO. So, opening the file in ChimeraX (even if using the no gui offscreen functionality) would not work. I thought of simply creating objects from scratch, but I am running into errors when instantiating them. Sorry if this is an obscure problem or if I was unclear. Thanks for your help! Best, Nikhil

4 5

Not opening
by Davis, Jamaine 11 Aug '25

11 Aug '25

Hello, We are attempting to install ChimeraX 1.10.1 on a PC. We can install it, but it will not open. Can you provide assistance? Best, JSD

2 1

Version of Boltz in updated ChimeraX
by Jacek Jagodzinski 11 Aug '25

11 Aug '25

Do I need to manually/separately update Boltz to ver2 from ver1 after updating to current ChimeraX 1.10.1 or is this handled while update is installed? Jacek

2 1

Tailoring Boltz-2 ChimeraX Output for AlphaBridge server Circos Plot Submission
by Arun Gupta 09 Aug '25

09 Aug '25

Dear ChimeraX Team, I am currently working on visualizing interface residues using Circos plots via the Alphabridge web server, and I’m exploring ways to tailor the Boltz-2 ChimeraX output folder to serve as a compatible input format for Alphabridge web server (https://alpha-bridge.eu/) similar to the AF-3 output zipped folder. AlphaBridge<https://alpha-bridge.eu/> Zip file containing the AlphaFold resultSubmit job alpha-bridge.eu Despite successfully generating Boltz-2 outputs in ChimeraX daily build, I’m facing challenges in aligning the output folder with what Alphabridge web server expects for Circos plot generation. Could you kindly advise on: * Whether there is a recommended way to export or reformat Boltz-2 ChimeraX outputs for Alphabridge webserver compatibility? * Any scripts or workflows that facilitate this integration? Any advice on post-output work flow steps would be immensely helpful, as I aim to produce publication-quality Circos plot visualizations of interface residue networks similar to those demonstrated by recent AlphaBridge pre-print publication (DOI: https://doi.org/10.1101/2024.10.23.619601) Thank you very much for your support and for the fantastic tool you continue to develop for structural biology community. I look forward to your recommendations. Best regards, Arun Arun Gupta PhD, MRSC Sr. Post Doctoral Research Assistant Gillespie/McMichael Group Nuffield Dept. of Clinical Medicine, University of Oxford, Centre for Immuno-Oncology Old Road Campus Research Building, Roosevelt Drive, Oxford OX3 7DQ Tel: + 44 (0)1865 2612913

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Re: Post-translational Modification in Boltz Prediction
by Tom Goddard 08 Aug '25

08 Aug '25

Hi Xicong, You need to run that boltz command from a terminal, not from the ChimeraX command-line. Since you are on Windows you could use Windows Command Prompt, or PowerShell. I use a cygwin bash shell. Any of those will work. You are directly running the Boltz executable instead of using ChimeraX to handle the modified residue. Tom > On Aug 8, 2025, at 1:54 PM, Xicong Wang <xicongwang(a)brandeis.edu> wrote: > > Hi Tom, > I tried to enter the command in the command line, but it says that it is unknown. Did I miss something? My YAML file with phosphothreonine and phosphotyrosine is p38alpha - 2p.yaml. > Best, > Xicong Wang > <image.png> > > On Thu, Aug 7, 2025 at 6:38 PM Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> Hi Xicong, >> >> As Elaine said ChimeraX does not currently have a user interface to modify residues in Boltz predictions. I have not had time to add that yet. But you can pretty easily add the modification to input file for Boltz that ChimeraX creates and run it from a terminal. >> >> Here is an example of how to predicted a protein with a phosphoserine, I used PDB 2PIL as an example. I ran Boltz in ChimeraX with a standard serine. Here is the input YAML file ChimeraX produced ~/Desktop/2pil/2pil.yaml >> >> version: 1 >> sequences: >> - protein: >> id: [A] >> sequence: FTLIELMIVIAIVGILAAVALPAYQDYTARAQVSEAILLAEGQKSAVTEYYLNHGKWPENNTSAGVASPPSDIKGKYVKEVEVKNGVVTATMLSSGVNNEIKGKKLSLWARRENGSVKWFCGQPVTRTDDDTVADAKDGKEIDTKHLPSTCRDNFDAK >> >> I copied this 2pil.yaml file to 2pil_sep.yaml and added a few lines to say make serine 68 a phosphoserine (3-letter code SEP): >> >> version: 1 >> sequences: >> - protein: >> id: [A] >> sequence: FTLIELMIVIAIVGILAAVALPAYQDYTARAQVSEAILLAEGQKSAVTEYYLNHGKWPENNTSAGVASPPSDIKGKYVKEVEVKNGVVTATMLSSGVNNEIKGKKLSLWARRENGSVKWFCGQPVTRTDDDTVADAKDGKEIDTKHLPSTCRDNFDAK >> modifications: >> - position: 68 >> ccd: SEP >> >> Then I reran the boltz command that ChimeraX used from a terminal changing the 2pil.yaml input file to 2pil_sep.yaml. The command ChimeraX used is in the ~/Desktop/2pil/command file >> >> $ /Users/goddard/boltz/bin/boltz predict /Users/goddard/Desktop/boltz/boltz_2pil/2pil_sep.yaml --write_full_pae --use_msa_server --accelerator gpu --no_potentials >> >> When that ran it put the resulting predictions in >> >> boltz_results_2pil_sep/predictions/2pil_sep/2pil_sep_model_0.cif >> >> so I open that prediction in ChimeraX and aligned it to my original PDB using ChimeraX command "matchmaker #3 to #1". Result is shown in the image below. The Boltz documentation page shows other ways you can modify the input .yaml file for instance to add templates or constraints between atoms >> >> https://github.com/jwohlwend/boltz/blob/main/docs/prediction.md [github.com] <https://urldefense.com/v3/__https://github.com/jwohlwend/boltz/blob/main/do…> >> >> In the future I hope to provide ChimeraX user interfaces to allow those possibilities. >> >> Tom >> >> PDB 2PIL in tan, Boltz prediction with serine 68 in blue, Boltz prediction with phosposerine 68 in pink. >> >> <boltz_mod.png> >> >>> On Aug 7, 2025, at 8:36 AM, Elaine Meng via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>> >>> Sorry no, the ChimeraX tool to run Boltz does not have a way to define post-translational modifications. This issue is mentioned in the Limitations section: >>> >>> <https://rbvi.ucsf.edu/chimerax/docs/user/tools/boltz.html#limitations [rbvi.ucsf.edu] <https://urldefense.com/v3/__https://rbvi.ucsf.edu/chimerax/docs/user/tools/…>> >>> >>> Best regards, >>> Elaine >>> ----- >>> Elaine C. Meng, Ph.D. >>> UCSF Chimera(X) team >>> Resource for Biocomputing, Visualization, and Informatics >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>>> On Aug 6, 2025, at 7:07 PM, Xicong Wang via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>>> >>>> Dear ChimeraX developers, >>>> I'm trying to predict a structure with two phosphorylated residues using Boltz. Is there an option for me to do that in ChimeraX? I didn't find any options to let me do any post-translational modification on the protein sequence I entered. >>>> Best regards, >>>> Xicong Wang >>> >>> >>> _______________________________________________ >>> ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> >>> To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu <mailto:chimerax-users-leave@cgl.ucsf.edu> >>> Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/ [mail.cgl.ucsf.edu] <https://urldefense.com/v3/__https://mail.cgl.ucsf.edu/mailman/archives/list…>

1 0

Post-translational Modification in Boltz Prediction
by Xicong Wang 07 Aug '25

07 Aug '25

Dear ChimeraX developers, I'm trying to predict a structure with two phosphorylated residues using Boltz. Is there an option for me to do that in ChimeraX? I didn't find any options to let me do any post-translational modification on the protein sequence I entered. Best regards, Xicong Wang

3 2

How to measure and visualize the distance between two benzene rings in ChimeraX?
by Nan Zhang 06 Aug '25

06 Aug '25

Dear ChimeraX Developers, I want to create a video using ChimeraX. I plan to use the Morph command to make the structure change. At the same time, I also want this conformational change to occur while the structure moves to another position. Can this be achieved in ChimeraX? Looking forward to your answer, thank you! Best regards, Nan Nan Zhang zhangnan(a)nankai.edu.cn

2 1

Save a surface
by Zhou, Tongqing (NIH/VRC) [E] 06 Aug '25

06 Aug '25

Dear ChimeraX, Is there a way to save a surface created by the “surface” command in the PDB or cif format? Best regards, Tongqing Tongqing Zhou, Ph.D. Principal Investigator and Chief Structural Virology and Vaccinology Section Structural Biology and Structural Bioinformatics Cores Vaccine Research Center (VRC), NIAID National Institutes of Health Building T40, Room 117 (Office) Building 40, Room 4609B (Lab, shipping) Office: (301) 761-7068 Cell: (240) 695-0536 https://www.niaid.nih.gov/research/tongqing-zhou-phd tzhou(a)nih.gov<mailto:tzhou@nih.gov>

3 2

feature request: add bring option to the align command
by Alexis Rohou 05 Aug '25

05 Aug '25

Hello, I really love (and depend on) the "bring" option to the "matchmaker" command. Occasionally though, I have to fall back on "align" when I need to specify atoms that should be superposed. Would you please consider adding a "bring" option to the "align" command? Cheers, Alexis

3 5

ChimeraX displaying hydrophobicity
by Roy Chowdhury, Shatabdi 04 Aug '25

04 Aug '25

Hi, I'm trying to display the hydrophobic parts of a molecule, and I'm trying this command "mlp #1 map true key true palette lipophilicity range -5,5 transparency 100" When I use various values for the lipophilicity range, it does not affect the colors of the potential. They also do not have the gradients like the molecule display -> hydrophobic tab. Is there a way to make this happen? Thanks, Shatabdi Roy-Chowdhury, PhD. Postdoctoral Research Scholar, Cardiovascular Research Institute University of California, San Francisco

2 2

Studying the structure at the positions of the mutations
by Richard melzack 04 Aug '25

04 Aug '25

Hello I have started using your excellent Chimera X 1.10.1 visualisation platform and have uploaded a protein and mutated protein onto the matchmaker screen. The RMSD is low so the general appearance is very similar. However, I was wondering (the mutated protein has a 6bp insertion and a nonsynonymous SNP) how to examine the details around the exact points of the mutations (both are on the same exon). I have tried a number of ideas. The command line doesn't like sequence or sequence #1 #2. I would be grateful for your assistance. Thank you Dr Richard Melzack

2 3

saving submodels as separate pdbs
by Alexandra Zahradnikova 30 Jul '25

30 Jul '25

Hi All, I have a trajectory (xtc) from which I can read selected frames into ChimeraX. I can then write all frames as one pdb with many submodels. But I am not able to find out how to open the frames as separate models, or save the trajectory as separate models. I will appreciate your help. Best Sasha Zahradnikova

2 1

ViewDock Feedback and Feature Requests
by Andrii Kyrylchuk 29 Jul '25

29 Jul '25

Hi ChimeraX team! I would like to thank you for all the magnificent work you’re doing! My work would be much harder if Chimera and ChimeraX wouldn’t exist! After testing the new ViewDock (not ViewDockX), I have a few suggestions: 1. The rating system is still a bit inconvenient to use. A quick “OK/Bad” checkmark and fixed buttons to score the current ligand (as in classic Chimera) would speed up triaging. Dragging to each cell now slows review. 2. It would be great to have a possibility to rearrange columns. Now their order seems fixed. 3. It’s impossible to select and copy text in the lower part of the window. It would be very helpful in case I want to look into a specific ligand, e.g. copy its SMILES and visualize the 2D structure. 4. The window width follows the longest data field, leaving wide blank areas (see the screenshot). Could you allow arbitrary window sizes? Thanks for considering these ideas, and for all your ongoing work on ChimeraX. Sincerely, Andrii 

2 2

How to replace ss_id for a secondary structure region?
by Rayees Mattoo 25 Jul '25

25 Jul '25

Hi, I have a region in my structure (res 208-229) which is displayed as a discontinuous helix when I am certain it is a continuous helix. I want to modify the pdb file to consider it as a continuous helix using chimeraX. I used the following commanlines: settatr #1/K:208-229 res ss_type 1 setattr #1/K:208-229 res ss_id 999 It works. However, I believe the command assigns the same region with a new unique ss_id (999), leaving the original ss_id intact. If I want to replace the the original ss_id with a new sequence range (res 208-229) how would I do that? Also, is there a way to directly text edit pdb file secondary structure list in ChimeraX? Best Rayees

2 1

ChimeraX color fromcartoon error
by Prafful Sharma 25 Jul '25

25 Jul '25

* Dear ChimeraX Developer, I was recently trying to color a model in chimeraX based on a similar model with the same chain IDs and residues, and so I was using the command color fromcartoon #1 target #2 as specified in the documentation however I am receiving an error that says " Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'byidentity', 'bymodel', 'bynucleotide', 'bypolymer', 'fromatoms', 'fromcartoons', 'fromribbons', or 'random' or a keyword". I assume it is asking me to add a specific color name/code, but the other models have many different colors. I tried multiple turnarounds and even took help from different AI models, but still could not solve the error. I therefore think the functionality is not active, or there is some issue with I am not able to figure out. Can you please let me know if this functionality is working, or if there is any other way I can do this? Thank you for ChimeraX and your kind help! Prafful Sharma Ph.D candidate, TH lab | Structure, function, and regulation of protein synthesis Dept. of Developmental Biology and Genetics, Indian Institute of Science, Bangalore 560012

2 2

Obtaining a list of residues that are solvent-accessible
by Gracia Mazuca, Luis Antonio 24 Jul '25

24 Jul '25

Hello, I am currently employing ChimeraX to study features of a molecule. I am studying ribosomal RNA (rRNA) in the E. coli ribosome using the PDB model 4YBB. We are interested in seeing what residues from the 23S rRNA are solvent-accessible using a probe radius of 3Å. We are wondering if you could give us some advice on how to achieve this. We have tried a few methods we have found online, but they all yield different results. I look forward to hearing from you. Thank you very much in advance. Best, [cid:25bde0d5-3803-4708-9790-94c965927e2c] Luis Antonio Gracia Mazuca Ph.D. Research Associate Department of Chemistry and Biochemistry The University of Texas at El Paso 500 W. University Ave. El Paso, TX 79968 Office: CCSB G.0512A utep.edu<http://utep.edu/>

2 2

issue with ChimeraX 1.10 in snapdragon windows 11
by Erramilli, Satchal 24 Jul '25

24 Jul '25

Hello, I am reaching out to ask if there are any compatibility issues with ChimeraX 1.10 in Snapdragon Windows 11. The earlier version, 1.9, worked, but 1.10 doesn't. Is this a known issue with the Snapdragon architecture? Thanks, Satchal Erramilli ============================================================ This electronic message transmission and any attachments are confidential and/or proprietary and may constitute legally privileged information of Meso Scale Diagnostics, LLC. The information is intended for solely the use of "chimerax-users(a)cgl.ucsf.edu" <chimerax-users(a)cgl.ucsf.edu>. If you are not the intended recipient, you are hereby notified that any disclosure, copying, distribution or the taking of any action in reliance of this information is strictly prohibited. You are not authorized to retain it in any form nor to re-transmit it, and you should destroy this email immediately. If you have received this electronic transmission in error, please notify us by telephone (240-314-2600) or by electronic mail to the sender of this email, "Erramilli, Satchal" <SErramilli(a)meso-scale.com>, immediately. ===========================================================

5 4

boltz latest version with ChimeraX1.10
by svle＠tiscali.it 23 Jul '25

23 Jul '25

Hi, it is possible to install the latest version ( 2.1.1 ) of boltz in ChimeraX 1.10 with the command boltz install? Thanks. Saverio

5 10

Correlation Question
by Amin, M.A.A. 23 Jul '25

23 Jul '25

Hello, I'm trying to get the correlation between 2 maps. I used the command: measure correlation #2 in_map #1 I also saved the resampled map. Then, I wrote a very simple python code that calculates the correlation coefficient as following: def compute_correlation(map1, map2): threshold = np.percentile(map1.flatten(), 99) # top 1% value mask = (map1 >= threshold) #& (map2 != 0) values1 = map1[mask] values2 = map2[mask] corr = np.corrcoef(values1, values2)[0, 1] return corr Although it is considered masking as it is done in ChimeraX, I was never able to get the correlation value I got from ChimeraX. I got 0.1 from the python code and 0.68 in ChimeraX. Any suggestions? Thank you -- Muhamed Amin, Ph.D Assistant Professor of Physics University of Groningen, Groningen, Netherlands

2 1

show only extra density
by maria l 23 Jul '25

23 Jul '25

Good Morning, I have a cryoEM map and a pdb, after fitting them i see an extra density i can´t explain with my model (pdb), is there an easy way, in chimera (old version), to show only that extra density? Thanks M

3 2

Multiple alignment
by Marco Sette 23 Jul '25

23 Jul '25

Dear all, I have few pdb structure and I would like to build a multiple alignment of the sequences based on structural alignment. While in Chimera it was an easy task I'm find some problems with ChimeraX since it returns a series of pairwise alignments (structure A vs. B, A vs. C, A vs. D) rather than a multiple one (A vs. B vs. C. vs. D). Is it possible to do? Thanks Best Marco -- Dr Marco Sette, PhD Department of Chemical Sciences and Technology The University of Rome, "Tor Vergata" via della Ricerca Scientifica, 00133, Rome, Italy e-mail: sette(a)uniroma2.it Tel.: +39-0672594424 Fax: +39-0672594328

2 1

Re: Addendum to Terms and Conditions - UCSF
by Francois-Xavier Campbell-Valois 23 Jul '25

23 Jul '25

Hello, I approve this agreement to use UCSF ChimeraX License. Best regards, François-Xavier Campbell-Valois, PhD Professeur agrégé | Associate Professor Université d’Ottawa | University of Ottawa Department of Chemistry and Biomolecular Sciences D’Iorio Hall 10 Marie-Curie Private Ottawa ON K1N 6N5 CANADA Office: DRO 403 Lab: MRN 214C https://fxcampbellvalois.org<https://fxcampbellvalois.org/> https://www.researchgate.net/profile/Francois_Xavier_Campbell-Valois https://ca.linkedin.com/in/fxcampbellvaloishostpathogen -- De : mscontracting Med School Contracting via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> Date : mardi, 22 juillet 2025 à 16:17 À : chimerax-users(a)cgl.ucsf.edu <chimerax-users(a)cgl.ucsf.edu> Objet : [chimerax-users] Addendum to Terms and Conditions - UCSF Attention : courriel externe | external email Hello, I work for the Regents of the University of Minnesota and its Medical School. I am requesting signature on our standard supplier addendum to your UCSF ChimeraX License Agreement, both attached here. Please follow the instructions below: 1. If you are in agreement with the language on the addendum DO NOT SIGN. 2. Reply to this email that you are in agreement then I will send the addendum for signature via Adobe-Sign. 3. If you will not be the signatory please supply their email address. 4. Finally, a fully executed addendum will be returned. Please reach out with any questions or concerns. Thank you, Mequila Stevenson University of Minnesota Medical School Contracting Team Office Hours Zoom Link<https://umn-private.zoom.us/j/98326567540> Contract Routing Form<https://app.smartsheet.com/b/form/a4575a3938724cc68881868255b69dbb> Request Status Dashboard<https://app.smartsheet.com/dashboards/p7w62cJR57Qp3W9m56XhjX7w72xCcjr54hXvw…> (will need to request access)

2 1

Intersurf and Surfnet in ChimeraX
by mlopez＠ibv.csic.es 23 Jul '25

23 Jul '25

Good afternoon, Does anyone know where are the Intersuf and the Surfnet options in ChimeraX?. Thanks a lot.

3 2

Request: Complete ChimeraX User Manual in PDF Format
by 王雪 22 Jul '25

22 Jul '25

Dear UCSF RBVI Team, My name is Wang Xue, and I am a graduate student at South China Agricultural University. I have been learning to use UCSF ChimeraX to build the icosahedral capsid model of viral proteins. In the course of my studies, I discovered that the ChimeraX documentation and User Manual are provided as a collection of HTML files. While these are extremely helpful, I find that having a single, paginated PDF version would greatly facilitate offline review, bookmarking, and printing of the chapters I most frequently consult. Would it be possible for you to share the complete ChimeraX User Manual in PDF format? If such a version is already available, I would be grateful if you could direct me to its download link. Otherwise, I would very much appreciate your assistance in providing a consolidated PDF. Thank you for your help and for all the work you do in maintaining this valuable resource. I look forward to continuing to explore ChimeraX’s powerful features. Sincerely, Wang Xue South China Agricultural University July 20, 2025

2 4

Issue with lighting and silhouettes
by Alessio Nocentini 20 Jul '25

20 Jul '25

Hello, I need your support again for another issue I am meeting in using ChimeraX. Unlike Chimera, I cannot find the lighting panel, which was very useful to adjust lights. Moreover, when I have a protein surface, the silhouettes are not complete in ChimeraX (black square in figure). I attach the same figure done with the 2 softwares. In chimera X I cannot increase the lighting in the active site. Can you help? Thank you Best regards Alessio [image: Chimera.png] [image: ChimeraX.png] -- Dr. Alessio Nocentini <https://cercachi.unifi.it/p-doc2-0-0-A-3f2b3c29372831.html> *Ricercatore Legge 240/10 a tempo determinato - Tipo B* *UNIVERSITÀ DEGLI STUDI DI FIRENZE* Dipartimento di Neuroscienze, Psicologia, Area del Farmaco e Salute del Bambino (NEUROFARBA) *ECCELLENZA 2023-2027* Via Ugo Schiff 6, 50019 - Sesto Fiorentino (Firenze), Italy Phone: +39-055-4573685

2 1

help
by mariela Urrutia 17 Jul '25

17 Jul '25

I want to unsubscribe .Thanks you.Mariela On Monday, July 14, 2025 at 04:00:15 PM GMT-3, chimerax-users-request(a)cgl.ucsf.edu <chimerax-users-request(a)cgl.ucsf.edu> wrote: Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via email, send a message with subject or body 'help' to chimerax-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimerax-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of ChimeraX-users digest..." Today's Topics: 1. contacts (mariela Urrutia) 2. Re: contacts (Elaine Meng) 3. Re: Inquiry About Training for ChimeraX Plugin Development (Eric Pettersen) ---------------------------------------------------------------------- Message: 1 Date: Mon, 14 Jul 2025 13:08:40 +0000 (UTC) From: mariela Urrutia <urrugada(a)yahoo.com> Subject: [chimerax-users] contacts To: "chimerax-users(a)cgl.ucsf.edu" <chimerax-users(a)cgl.ucsf.edu> Message-ID: <1518652022.1318836.1752498520245(a)mail.yahoo.com> Content-Type: multipart/alternative; boundary="----=_Part_1318835_1564174829.1752498520244" Hello, Could you tell me please how to get the contacts of a residue in a list and in the molecule representation?Thanks you in advance.Mariela

2 1

ChimeraX Appreciation and Feature Suggestion (+ New #ChimeraX Tag on image.sc)
by José Jorge Ramírez Franco 16 Jul '25

16 Jul '25

Hi there, First of all, thank you for this outstanding piece of software. ChimeraX is truly invaluable and has become an essential tool in my workflow. As a microscopist working primarily with light microscopy (particularly confocal and light-sheet imaging) I’ve found ChimeraX’s rendering capabilities to be far superior to most tools currently available. I’ve even recommended its use several times on the image.sc forum <https://image.sc>, especially for rendering high-quality visualizations. In fact, I recently noticed that there was no #chimerax tag on the forum (surprisingly!) so I took the liberty of creating one. You can find the related post here: https://forum.image.sc/t/3d-multichannel-surface-rendering-from-z-stacks-na… While I have this opportunity, I’d like to *suggest a feature* that I believe would significantly enhance ChimeraX’s utility for large-scale light-sheet microscopy datasets: *support for .tiff files larger than 4 GB* . These large file sizes are quite common in light-sheet acquisitions, and the ability to open them natively in ChimeraX would be a substantial benefit to researchers in this field. Thank you once again for all the incredible work that goes into developing and maintaining ChimeraX. It’s deeply appreciated. Warm regards, J -- J. Jorge Ramírez-Franco PhD Institut de Neurosciences de la Timone, SpiCCI Team Faculté de Médecine 27, boulevard Jean Moulin 13005 Marseille, France

2 1

Directed camera mouvement along cartoon chain
by Enrico Desperados 16 Jul '25

16 Jul '25

Dear ChimeraX users! I would like to create an artistic movie for an X-ray structure making an impression that I am running on the protein cartoon like on the serpentine road. I have tried the following trivial algorithm: view :1 clip false; zoom 0.6; wait 30 view :2 clip false; zoom 0.6; wait 30 view :3 clip false; zoom 0.6; wait 30 view :4 clip false; zoom 0.6; wait 30 ... view :200 clip false; zoom 0.6; wait 30 However, It just moved the camera focusing on each residue, without giving the impression of movement along the protein chain. Do we have a special orient option that could introduce such smooth movements ? Many thanks in advance! Enrico

3 4

eachChain option for fitmap?
by Oliver Clarke 15 Jul '25

15 Jul '25

Hi, Fitmap has on option to fit each model sequentially (eachModel). Would it be possible in a future version to add an "eachChain" option to fit each polymer chain in a mult-chain model independently? This would be useful when quickly fitting oligomeric models to an EM map. Alternatively, is there another quick way to do this? I thought about using perframe, but that only take numerical ranges, not alphabetical Cheers Oli

2 2

Inquiry About Training for ChimeraX Plugin Development
by Rafat Hasan Khan 14 Jul '25

14 Jul '25

Dear ChimeraX Team, I am part of a research group working with Dr. Amitava Roy (University of Montana). We plan to develop a plugin, but when we initially started using your documentation with version 1.9 (2024-12-11), we failed to make it work despite following the guides on "Bundle Example: Add a Qt-based Tool." Could you please let us know if there are any training programs, workshops, or additional resources available for developers? Any help or direction would be greatly appreciated. Thank you for your time. -- Best Rafat

2 1

contacts
by mariela Urrutia 14 Jul '25

14 Jul '25

Hello, Could you tell me please how to get the contacts of a residue in a list and in the molecule representation?Thanks you in advance.Mariela

2 1

Map resolution range values
by Rayees Mattoo 10 Jul '25

10 Jul '25

Hi, How to extract Map resolution range values from a resmap.mrc file for the Table 1 validation (for publication) using chimeraX? Other suggestions, using different methods to extract the map res range values are also welcome. Best

2 1

How to get just model name
by Alexandra Zahradnikova 09 Jul '25

09 Jul '25

Dear All I would like to extract just the model name (as a variable) from a model, to write into an output file with other data. However I am not able to find in the help how to do it - I can output all model information ("Model info") to the log but not to see just model name. Is that possible? Thanks in advance Best regards Sasha

2 1

XYZ basis vectors
by Jan Hofmann 09 Jul '25

09 Jul '25

Hello, how can I show the XYZ basis vectors somewhere next to my structure in ChimeraX? I found the .bild datei but I don't want the arrows in my structure, rather outside, next to it, like in Crystalmaker. It would be really helpful to have the basis vectors to compare orientations with other images. Thanks a lot. Best, *Jan Hofmann, M.Sc.* *PhD Candidate, Department of Chemistry* *Chapman Group* Stony Brook University *jan.hofmann(a)stonybrook.edu <andrew.nicoll(a)stonybrook.edu>* Office: Room 577, Chemistry

2 1

Changing bond color in Chimerax
by khaja faisal tarique 08 Jul '25

08 Jul '25

Hi I am trying to color different bonds with different colors in ChimeraX, but when I select one bond and change its color so it gets applied to all bonds. Is there any trick to do that ? What I am doing is the Cltr+Bond to select a bond then changing color to that selected bond. But I do not why the change is applied to all other bonds. Any help would be appreciated Faisal --

2 2

Coloring an Isosurface Using a Second Cube File in ChimeraX
by mohyeddine.taleb 08 Jul '25

08 Jul '25

Hi, I would like to ask how to color a given isosurface (built with the commands open cube1.cube and volume #1 level 0.02 style surface) using the values from a second property stored in another cube file, cube2.cube. Please note that the two cube files describe exactly the same grid. I have also attached an example showing the interaction between two water molecules. Best regards, Mohyeddine Taleb

2 1

Request to help in command panel in chimera X 1.10
by Singh, Prashant Kumar 08 Jul '25

08 Jul '25

Hi, I have recently downloaded Chimera x 1.10, in which I am trying to change the size of sticks and spheres in ball and stick model but the commands I am trying to were not working with error message "Expected a keyword" Here are the commands which I am using Style stick/sphere set stick/sphereRadius 0.3 setattr Radius 0.3 target #3 set stickRadius 0.3 target all size #1 ballScale 1.5 size #1 ballScale 1.5 size #1 ballScale 1.5 setattr m ballScale 0.5 style ligand ball vdw scale 0.8 set stickRadius #3 0.35 set stickRadius 0.3 target sel set stickRadius 0.3 target all set stickRadius 0.3 target all set stickRadius 0.3 target all Unfortunately none of them is working in my command line, will you guys plz help me to to change the size of sticks and sphere in ball & stick model. i am using iMac computer. Best regards Prashant

2 1

Displaying atomic serial numbers
by Michael Patzschke 08 Jul '25

08 Jul '25

Hello, I have a seemingly trivial problem. I have a small molecule and I want to display the serial number of all atoms. Under “Action->Labels->Atoms->Name” I can get atom names, but these are not what I want. I want the atoms numbered as they appear in the .xyz file. Is this possible? Kind regards, Michael

1 1

Unsescribe
by Felipe Munoz Gonzalez 04 Jul '25

04 Jul '25

Hello, I want to unsubscribe of this list thanks

2 1

Boltz-1 data privacy
by Dario Passos 03 Jul '25

03 Jul '25

Dear ChimeraX team, I have a question regarding data privacy when using the Boltz-1 structure prediction tool within ChimeraX. Is the input or output data temporarily or permanently stored, logged, or shared in any way by UCSF, ColabFold, or any third-party services? Is there an option to ensure that all data remains strictly local and is not stored externally? Thank you, Dario

4 5

Coot-like navigation?
by Murpholino Peligro 02 Jul '25

02 Jul '25

Can we navigate the protein model like in coot? spacebar jumps from residue i to residue i+1 shift-spacebar jumps from residue i to residue i-1 ctrl-g shows a tiny window where I can input 'a1' and the cofr goes to chain a residue 1 Can you point me in the right direction? Do I have to use aliases or is it something more complicated? Thanks

5 6

rainbow separate color for each residue
by Rebecca Grace 02 Jul '25

02 Jul '25

Hello ChimeraX, Greetings! I've never asked a question, but I need to expedite solving this issue, so thought the time is now. :-) (I should also add, thank you for Chimera and then Chimera X, it has been so beneficial to my research and presentations!) Several months ago I used rainbow to color a range of residues on my structure. Now I am trying to recreate it on a different model and I can't seem to recapture the detail where every residue is delineated versus a continuous gradation across the selected region. I've searched and read several help emails etc, and maybe if I was a more expert user I would understand this from the usage/help entries about rainbow, but alas, I cannot recreate it. Please let me know how I did this?? Thanks for any help! Cheers, Bec Here is the past way that I want to recreate: *notice how each residue of tube helix has a separate color whereas the next image has no separations [image: image.png] And here is the way I can only seem to get the program to do today: [image: image.png]

2 2

Model grouping and next/previous buttons
by Oliver Clarke 02 Jul '25

02 Jul '25

Hi, I use the next/previous buttons (sequential display controls) in the model panel quite a lot for quickly flicking between 3D classes - they are very handy for this! I would like to be able to use the same buttons for switching between model/map pairs, but there is no way to do this currently. I expected that if I grouped models by using the rename command to make (for example) the map a sub-model (e.g. model #1, map #1.1), then the next/prev buttons would switch between the model groupings, but this is not the case - it still treats the sub-models as independent models. Would it be possible to revisit this logic so that if a "base-level" model like #1 is selected, next/prev will switch between model groupings, while if a member of an ensemble is selected (say #1.1), it will cycle through members of the ensemble? Also, would it be possible at some point to add a GUI option for grouping models - perhaps a button in the model panel that allows for automatic grouping of the selected models? Cheers Oli

2 2

Check waters with a full density map?
by Murpholino Peligro 01 Jul '25

01 Jul '25

Dear all I got a pdb and a mtz file (from phenix.maps) with: Number of columns: 11 label #valid %valid min max type H 23487 100.00% 0.00 56.00 H: index h,k,l K 23487 100.00% 0.00 39.00 H: index h,k,l L 23487 100.00% 0.00 26.00 H: index h,k,l 2FOFCWT 23337 99.36% 0.01 1113.30 F: amplitude PH2FOFCWT 23337 99.36% -180.00 180.00 P: phase angle in degrees 2FOFCWT_fill 23487 100.00% 0.01 1113.30 F: amplitude PH2FOFCWT_fill 23487 100.00% -180.00 180.00 P: phase angle in degrees FOFCWT 23337 99.36% 0.00 836.89 F: amplitude PHFOFCWT 23337 99.36% -180.00 180.00 P: phase angle in degrees ANOM 19860 84.56% 0.00 149.58 F: amplitude PHANOM 19860 84.56% -179.97 179.99 P: phase angle in degrees (as reported by phenix.mtz.dump) I open both in chimerax with open /home/murph/doc/pdbs/mol1/mol1.pdb open /home/murph/doc/pdbs/mol1/mol1_map_coeffs.mtz structureModel #1 (clipper already installed) If I do tools->structure analysis->check waters and choose the model (now id #1.2) and the 2fofc map (#1.1.1.2) I got a warning saying "Some (or all) atoms lie outside the volume, continue anyway?" If I continue anyway... some waters with density do have a 0 in the density column... This is, I think, because by default the density is not displayed around all atoms of the model (huge models would crash the computer, right?).. so maybe I just need to show the density around all the atoms in the model... How do I do that? (I thought that 'volume unzone' was the magic command but that only shows a bigger cube of density around the center of rotation, instead of the smaller sphere of density). Thanks

2 2

BIOMT output
by Sui, Haixin (HEALTH) 01 Jul '25

01 Jul '25

Hello Is there a way to write out the BIOMT matrices associated with the input symmetry symbol in the output PDB file saved by Chimerax? Thank you Haixin -- Haixin Sui, Ph.D Pronouns: he, his, him (What's This<https://oer.ny.gov/system/files/documents/2023/11/personal-pronouns.pdf>?) Principal Investigator Wadsworth Center NY State Department of Health Biggs Lab C311, Empire State Plaza Albany, NY 12237 (518) 474-4235 (o) haixin.sui(a)health.ny.gov<mailto:haixin.sui@health.ny.gov> www.wadsworth.org/research/laboratories/sui-laboratory/sui-laboratory<http://www.wadsworth.org/research/laboratories/sui-laboratory/sui-laboratory>

3 2

zone ID
by Denton, Jerod S 01 Jul '25

01 Jul '25

Hi, We are trying to see/export a list of amino acids that are within 5 angstroms of a docked ligand. Can you please tell me how to do this if possible? Thanks, Jerod Denton Vanderbilt

2 2

Query for Volume viewer
by Akash Singh 01 Jul '25

01 Jul '25

Hi, I'm a researcher from India. I have been trying to make some EM fitting image with model protein. There is no Volume viewer option for Line smoothening, surface smoothening or square mesh to triangle mesh conversion. Also surface smoothening problem. I have been trying to execute through the command line, but it doesnt work . Can you help me regarding command line code for following Mesh Line smoothing Mesh surface smoothening Dim transparency The suite is ChimeraX or ChimeraX 1.9 Regards, Akash Singh

4 5

Filling gaps in selection
by Bruno Hay Mele 30 Jun '25

30 Jun '25

Hi all, I'm trying to evaluate salient differences within a specific topological domain across a set of protein structures. My workflow is as follows: I choose a reference structure, and use MatchMaker to align all other structures to it. Then, I use the Contacts tool with distance 0 and overlap 0 to select CAs of residues that are perfectly aligned to the reference selection (i.e. the topological domain). This approach works well in conserved regions, but it results in gaps where insertions or small variations occur. I've tried to use sel up to fill these gaps, but my attempts have failed miserably. Is there a way to fill in gaps within a discontinuous selectionbi.e., to make it continuousbwithout extending the selection outward beyond the domain of interest? Ideally, I'd like to interpolate or bridge only the missing parts, without picking up unrelated residues. cheers, -- Bruno Hay Mele, PhD 2D-20, Biology Dept., University of Naples Federico II https://github.com/bhym/ | +39 081 67 9118

3 4

rotating 2dlabels?
by coyote_v2002＠yahoo.com 30 Jun '25

30 Jun '25

Is there a way to rotate 2dlabels within ChimeraX? The only way I found to add such labels is in an external program like Inkscape. Vis

2 1

Re: interrupted beta-strands
by Elaine Meng 29 Jun '25

29 Jun '25

Hi Maria, For ChimeraX questions, it is better to use the chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> address CC'd here. The chimera-users address is for Chimera and we don't want people to get confused between the two. In ChimeraX: Probably you also need to set ss_id to indicate they are all in the same strand, instead of two consecutive strands, which would always be shown with a short connector instead of as a continuous strand. Please see <https://rbvi.ucsf.edu/chimerax/docs/user/attributes.html#residue> ... and previous posts, such as these talking about helices but probably the same problem as your strands: <https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu…> <https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu…> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > On Jun 29, 2025, at 8:02 AM, Maria Sola i Vilarrubias <maria.sola(a)ibmb.csic.es> wrote: > > Dear colleagues, > > I would like to know how to solve a problem that I encountered several times in ChimeraX , which is a disruption of beta strands. I attach a figure. This is a beta-hairpin of a model that ChimeraX showed as a coil, but previous data showed that this region corresponds to a beta-hairpin. I imposed a beta-strand fold for each of the corresponding segments with ChimeraX (setattr #3/a:40-52,59-66) res ss_type 0) but the strands appear interrupted between consecutive residues. I guess it's a problem of the polypeptide bond, but nevertheless Chimera can solve the problem. How can I solve this in ChimeraX? > > Thank you for your time and best regards, > Maria > > -- > Maria Solà > Dep. Structural Biology IBMB-CSIC > Barcelona Science Park (Helix Building) > Baldiri Reixac 15 > 08028 BARCELONA > Spain > Tel: (+34) 93 403 4950 >

1 0

How to run a python script in chimerax
by zg2234＠cumc.columbia.edu 27 Jun '25

27 Jun '25

Dear ChimeraX team, May I ask a basic question regarding running Python scripts in ChimeraX? I’m trying to execute a simple test script using the runscript command from the ChimeraX command window: runscript ~/Desktop/test_print.py Here is the content of test_print.py: def run(session, data=None): session.logger.info("✅ Successfully executed runscript_test.py!") from chimerax.core.commands import run as cxrun cxrun(session, "log clear") cxrun(session, "log info ✅ runscript_test.py is working") However, nothing seems to happen—there is no output in the log window, and it seems the script is not being executed at all. Ultimately, I would like to perform a coordinate transformation on a structure in ChimeraX using the equation: r = RM * r0 where: RM = [ 0.323, 0.9326, -0.1611], [-0.925, 0.2751, -0.2623], [-0.2003, 0.2337, 0.9515] But I am currently stuck at the first step: getting a Python script to run properly in ChimeraX. Any advice or suggestions would be greatly appreciated! Best regards, Zhen Gong

2 2

viewing mmcif reflection files with multiple blocks
by Kreitler, Dale 26 Jun '25

26 Jun '25

Hi, I'm working with mmcif files that contain multiple blocks of x-ray structure factors, such as those that arise from x-ray fragment screening campaign PDB group depositions. With the chimerax clipper plugin I'm able to open these mmcif files and associate the structure factors with the corresponding model, but this action only works for the first block in the file which contains the output of the refinement program. I'd like to access the other blocks which contain the binding event/evidence density maps. Would someone be able to point me in the right direction for accessing the additional blocks? Thank you, Dale ============================= Dale Kreitler AMX Beamline Scientist National Synchrotron Light Source II Building 745, Rm. 5L143 Upton, NY 11973 631-344-7318

2 1

ChimeraX version 1.10 has been released
by Elaine Meng 26 Jun '25

26 Jun '25

UCSF ChimeraX version 1.10 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/download.html Updates since version 1.9 (December 2024) include: - Boltz machine-learning structure prediction of proteins, nucleic acids, and their complexes with ligands - Plotting measurements (distances, angles, SASA) across a trajectory - "aniso" command for displaying anisotropic B-factors as ellipsoids - Find Cavities GUI enhancements such as changing calculation parameters - Profile Grid condensed view for large sequence alignments - multiple sequence alignment server updated to MUSCLE v5 - structure superposition based on an existing sequence alignment - sequence-viewer region browser now includes UniProt feature info For details, please see the ChimeraX change log: https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog On behalf of the team, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

Ca-trace
by Das, Abhinaba 26 Jun '25

26 Jun '25

Dear community, Is there a way to show only the Ca backbone trace? Looks like this was a while ago in the forum (https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu…) so was wondering if it is now possible to do so in ChimeraX. Thanks, Abhi

2 2

Sponsorship Request: Samsung Odyssey 3D (G90XF) Monitor for ChimeraX Development
by Michaelis, Andre Clemens 25 Jun '25

25 Jun '25

Dear Samsung Sponsorship Team, I am writing to request consideration for a sponsorship in the form of a single Samsung Odyssey 3D (G90XF) monitor to support the continued development of ChimeraX, a powerful open-source visualization software used by scientists and researchers worldwide. About ChimeraX: ChimeraX is a state-of-the-art molecular visualization program developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco. This software is freely available for both academic and industrial use, serving thousands of researchers globally who work in fields such as: * Protein Design * Structural biology * Drug discovery and pharmaceutical research * Materials science * Biochemistry and molecular biology education The software specializes in rendering complex 3D molecular structures with exceptional clarity and detail, making it an essential tool for scientific research and education. Why the Samsung Odyssey 3D (G90XF) Monitor? The advanced 3D capabilities of your Odyssey 3D monitor would significantly enhance ChimeraX's development in the following ways: 1. Improved Spatial Visualization: The monitor's 3D technology would allow our developers to implement and test more realistic spatial rendering of molecular structures. 2. Enhanced User Experience: With proper support for your 3D technology, ChimeraX users worldwide would benefit from unprecedented depth perception when analyzing complex molecular structures. 3. Technical Innovation: The integration would enable new visualization features that are currently impossible with standard displays. Mutual Benefits This sponsorship opportunity offers several advantages for Samsung: * Exposure to Scientific Community: Your technology would be featured in a widely-used scientific application, showcasing its capabilities to companies, researchers and institutions globally. * Market Expansion: As ChimeraX adds support for your monitor's 3D capabilities, it would create a compelling reason for industry, laboratories, and research institutions worldwide to purchase the Samsung Odyssey 3D. * Technology Leadership: This partnership would demonstrate Samsung's commitment to supporting scientific advancement and innovation. Our Request We are requesting a single Samsung Odyssey 3D (G90XF) 27" monitor to integrate proper support for its 3D capabilities into ChimeraX. Once implemented, we could: * Acknowledge Samsung's contribution in our documentation and release notes * Provide regular updates on the implementation progress * Share user feedback and testimonials about the enhanced experience Thank you for considering this sponsorship opportunity. I believe this collaboration would be valuable for both Samsung and the global scientific community and industries that rely on ChimeraX. We look forward to discussing this proposal further and would be happy to provide any additional information you may require. Sincerely, André Michaelis, ChimeraX customer https://www.cgl.ucsf.edu/chimerax/ André Michaelis —————————————————— André Michaelis Max-Planck Institute of Biochemistry Dept. Proteomics and Signal Transduction Am Klopferspitz 18<x-apple-data-detectors://3/> D-82152 Martinsried<x-apple-data-detectors://3/>/Munich Phone: +49 89 8578 2213<tel:+49%2089%208578%202213> email: michaelis(a)biochem.mpg.de<mailto:michaelis@biochem.mpg.de> http://www.biochem.mpg.de/mann/<http://www.biochem.mpg.de/mann/>

1 0

Re: Glasses-free Samsung Odyssey 3D Monitor support
by Michaelis, Andre Clemens 25 Jun '25

25 Jun '25

Hi Tom and Greg, Thanks so much for the infos. I am torn between the 2 ‘normal’ displays from Samsung or Acer, which are also cheaper. Quite early I guess, but I notice some general excitement so future developments are not of the table i assume? About the SBS: I noticed that it is a little complicated to get there, but it is possible to get ChimeraX into full screen, SBS on and all menus and bars including command prompt hidden. Isn’t this view a perfect SBS picture that the Samsung monitor should be able to use? Only question in this case would be if fullscreen mode is recognized as such by the monitor. If yes, shortcut to get there would be nice. [IMG_0568.jpeg] About the openXR: I found the following about the Samsung monitor in a review online: ‘I want to take a moment to talk about XRGameBridge and VRto3D. This is a reshade plugin that you use to mod your Steam VR instance so that, along with VRto3D makes your SR display mimics a VR headset in a sense. With those tools alone you can launch steam VR games in 3D on your Spatial Reality (SR) display. What really excites me about this is that the developers managed to activate the monitors 3D mode without any special sdk from Samsung. I didn't realize this at the time but it seems like all SR displays like Acer spatial labs and Lenovo Thinkvision 3D seem to use basically the same SR sdk, which may be made my Leia (makes of the lume pad and their own SR displays). This means that it might be possible for any developer to make some tools or apps to help round out this monitor’ Wouldn’t that be a possibility to get VR working? A mode to just isolate the main window and drag it and full screen it to the 3D monitor would be helpful, but it sounded like hard to realize. Thanks again Best André Am 22.06.2025 um 19:21 schrieb Tom Goddard <goddard(a)sonic.net>: Hi Andre, We discussed the Samsung Odyssey 3D on the ChimeraX mailing list last month https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu… The display manual does not mention OpenXR, only side-by-side stereo. https://downloadcenter.samsung.com/content/UM/202506/20250612182444761/BN81… does not support fullscreen side-by-side stereo so it won't work with this display. We might in the future add support. Tom On Jun 22, 2025, at 11:14 AM, Greg Pintilie via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: Hi Andre, I can pass some information since I’ve been looking into this with Tom Goddard a lot recently, not with the Samsung monitor, but with two others that have the same technology: Tom has the ChimeraX latest builds working with the "Sony 3D Spatial Reality Display” monitors. You just have to connect the monitor, run ChimeraX and then type “xr on” in the command line. We also tried the "Acer 3D SpatialLabs ViewPro 27”, but Tom found bugs in their openXR implementation, so the latest ChimeraX is not working with this yet, but likely there will be a fix very soon. Tom has a modified version of ChimeraX that works with this monitor, but it is not released yet. You can google the above names, I would put links but they seem to vary by region. I am a huge fan of both of the above two monitors. The 3D effect is great, very useful for modeling and viewing complex models and 3D maps. Also super easy to run, compared to previous technologies. There are still some quirks, like that you have to interact with the 3D view on your main monitor, not on the 3D monitor directly. There are no tests yet of ChimeraX with the Samsung monitor, that I know of. It looks really nice, but I didn’t find any info on whether it supports openXR or not, which is what ChimerX is using. We had some discussion on this list recently about whether it’s worth using the SBS mode, which it apparently supports, but that mode has even more quirks, so would not encourage. Greg P. On Jun 21, 2025, at 11:54 AM, Michaelis, Andre Clemens via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: Dear ChimeraX Team, I was wondering if you had experience with the glasses-free Samsung Odyssey 3D monitor or know if ChimeraX is supporting it? Maybe you got already feedback from some users, as this seems like the perfect solution to work with! <https://www.samsung.com/us/monitors/gaming/27-inch-odyssey-3d-g90xf-4k-165h…> <http://samsung-logo-1-1.jpg> Odyssey G9 27" 3D 4K Gaming Monitor with Speakers<https://www.samsung.com/us/monitors/gaming/27-inch-odyssey-3d-g90xf-4k-165h…> http://samsung.com<https://www.samsung.com/us/monitors/gaming/27-inch-odyssey-3d-g90xf-4k-165h…> Thank you Best, André —————————————————— André Michaelis Max-Planck Institute of Biochemistry Dept. Proteomics and Signal Transduction Am Klopferspitz 18 D-82152 Martinsried/Munich Phone: +49 89 8578 2213 email: michaelis(a)biochem.mpg.de<mailto:michaelis@biochem.mpg.de> http://www.biochem.mpg.de/mann/<http://www.biochem.mpg.de/mann/> _______________________________________________ ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/ _______________________________________________ ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

3 7

Request for Mathematical Details or Source Code for Helix Axis and Interhelical Distace/Angle Calculations in Chimera
by pupadhyay21 24 Jun '25

24 Jun '25

Respected Sir/Madam, My name is Prashant Upadhyay, and I am currently pursuing a Ph.D. in Bioinformatics and Molecular Dynamics Simulation at the Indian Institute of Technology Kanpur (IIT Kanpur), India. As part of my research, I am analyzing the structural dynamics of helical membrane proteins using molecular dynamics simulations. I have been using UCSF Chimera extensively for structural analysis. Specifically, I have been utilizing the Structure Analysis → Axes/Planes/Centroids tool to calculate the helix axes of selected helices in my protein of interest. When I select two helices, the Reply Log provides the interhelical distance and angle between the computed axes. This functionality has been incredibly useful for analyzing static structures. To extend this to a dynamic context, I am interested in applying the same axis and angle calculation to each frame of an MD trajectory. For this, I would greatly appreciate it if you could share the mathematical methodology or the relevant portion of the source code that Chimera uses to compute: 1)The helix axis from selected residues 2)The angle and the shortest distance between two helix axes My aim is to replicate this analysis programmatically over the entire simulation trajectory. Any guidance, reference, or code snippet you could provide would be immensely helpful. Thank you, Prashant Upadhyay Ph.D. Student Department of Biological Sciences and Bioengineering Indian Institute of Technology Kanpur (IIT Kanpur)

3 3

substitution conflicts between perframe subcommands and runscript arguments
by d＠wolf.gdn 24 Jun '25

24 Jun '25

Hey there So I'm invoking some rendering jobs like this: `cx --script "./a.cxc 2 3"` Inside a.cxc there's something like: ``` perframe "coordset #1 $1" frames 24 format %03d range $1,$2,1 showCommands true ``` Now the problem is that the script arguments in the script are all being replaced So $1 in the perframe subcommand becomes "2" just like in the range option I couldn't find documentation on a built-in escape mechanism yet I tried "\$1" and "$$1" w/o success tho Alternatives that I see are generating a list of script files that don't rely on substitution and have hard-coded frame offsets or ig I could also explore python scripting Wanted to ask if there's a way to do it with escaping tho Thanks!

3 2

How to save coordinates of a fit atomic model
by Tom Goddard 24 Jun '25

24 Jun '25

Hi Peter, To save an atomic model after you have moved it to fit into a map use menu File / Save..., file type mmCIF, uncheck "Use untransformed coordinates", and save. If you have multiple models open it won't show that option and instead will show "Save relative to model: <menu>" and choose to save relative to the map. Or if you want to use a command just use "save myfitmodel.cif". If you have multiple models open you have to specify in the command which to save "save myfitmodel.cif model #3". Please ask questions about how to use ChimeraX on the mailing list and not in bug reports. That way others can benefit from the answers. Tom > Hi Tom, > I’m having an issue in ChimeraX and would appreciate your help. > I aligned an atomic model with a cryo-EM map and would like to save the > atomic model in its aligned position, so that when I reopen both the map > and the model later, they appear properly aligned. > I tried using the GUI to save the transformed atomic model in different > formats, but when I reopened the files, the alignment was lost. > I also tried using the save command, but encountered the same issue — the > model was saved in its original, unaligned coordinates. > Finally, I attempted to save the session as a .cxs file and open it in > Chimera, but Chimera cannot open .cxs session files from ChimeraX. > Could you please tell me exactly what I need to do to save the atomic > model with its current (transformed) coordinates so that it stays aligned > with the map when reloaded? > Thank you very much for your help. > Wishing you a great day, > Peter

4 3

Adding chain description and Uniprot accession number to a pdb file
by Rayees Mattoo 23 Jun '25

23 Jun '25

Hi, I want to add chain description and Uniprot accession ID to my PDB file which contains many chains (chain IDs from A-M). Please suggest a way to add those details in chimeraX? Best

2 3

Get model chain color
by Walshe, James 23 Jun '25

23 Jun '25

Hi All, Is there an easy way to get the color code for a model? Or a specific chain of that model? Let’s say I really like the default colors a model is loaded with and I want to find the exact hexa color code for each chain? Thanks! Dr James Walshe | Postdoctoral Researcher | Cramer Group Department of Molecular Biology | Max Planck Institute for Multidisciplinary Sciences | Am Fassberg 11 37077 Göttingen, Germany T: +49 551 201-2807 | E: james.walshe(a)mpinat.mpg.de | https://www.mpinat.mpg.de/cramer

3 6

Selecting corresponding residue of different model
by Alexander Lee 22 Jun '25

22 Jun '25

Hello ChimeraX community, I have 2 pdb models of the same protein, but they don't have the same sequence numbering and length. After doing matchmaker, is there a command to select a selected residue's corresponding residue in the other model? Ex: After doing matchmaker, I selected #1/A:100 (HIS). I want a command to select #2 (HIS) in the same part of the sequence. That residue may be > 2 Angstroms from #1:100, but it's in the same position sequentially. Is there a way to do this preferably via command line? Regards, Alex

2 1

Glasses-free Samsung Odyssey 3D Monitor support
by Michaelis, Andre Clemens 22 Jun '25

22 Jun '25

Dear ChimeraX Team, I was wondering if you had experience with the glasses-free Samsung Odyssey 3D monitor or know if ChimeraX is supporting it? Maybe you got already feedback from some users, as this seems like the perfect solution to work with! <https://www.samsung.com/us/monitors/gaming/27-inch-odyssey-3d-g90xf-4k-165h…> [samsung-logo-1-1.jpg] Odyssey G9 27" 3D 4K Gaming Monitor with Speakers<https://www.samsung.com/us/monitors/gaming/27-inch-odyssey-3d-g90xf-4k-165h…> http://samsung.com<https://www.samsung.com/us/monitors/gaming/27-inch-odyssey-3d-g90xf-4k-165h…> Thank you Best, André —————————————————— André Michaelis Max-Planck Institute of Biochemistry Dept. Proteomics and Signal Transduction Am Klopferspitz 18 D-82152 Martinsried/Munich Phone: +49 89 8578 2213 email: michaelis(a)biochem.mpg.de<mailto:michaelis@biochem.mpg.de> http://www.biochem.mpg.de/mann/<http://www.biochem.mpg.de/mann/>

3 2

Request for Mathematical Details or Source Code for Helix Axis and Interhelical Distace/Angle Calculations in Chimera
by pupadhyay21 22 Jun '25

22 Jun '25

Respected Sir/Madam, My name is Prashant Upadhyay, and I am currently pursuing a Ph.D. in Bioinformatics and Molecular Dynamics Simulation at the Indian Institute of Technology Kanpur (IIT Kanpur), India. As part of my research, I am analyzing the structural dynamics of helical membrane proteins using molecular dynamics simulations. I have been using UCSF Chimera extensively for structural analysis. Specifically, I have been utilizing the Structure Analysis → Axes/Planes/Centroids tool to calculate the helix axes of selected helices in my protein of interest. When I select two helices, the Reply Log provides the interhelical distance and angle between the computed axes. This functionality has been incredibly useful for analyzing static structures. To extend this to a dynamic context, I am interested in applying the same axis and angle calculation to each frame of an MD trajectory. For this, I would greatly appreciate it if you could share the mathematical methodology or the relevant portion of the source code that Chimera uses to compute: 1)The helix axis from selected residues 2)The angle and the shortest distance between two helix axes My aim is to replicate this analysis programmatically over the entire simulation trajectory. Any guidance, reference, or code snippet you could provide would be immensely helpful. Thank you, Prashant Upadhyay Ph.D. Student Department of Biological Sciences and Bioengineering Indian Institute of Technology Kanpur (IIT Kanpur)

1 0

Help with ChimeraX Boltz Structure Prediction Command for Multi-Component Systems
by Arun Gupta 20 Jun '25

20 Jun '25

Dear ChimeraX Team, I'm currently working with the Boltz structure prediction tool in ChimeraX GUI (ChimeraX 1.10 Release Candidate (15 June 2025) ) and would appreciate your guidance on the correct command syntax—particularly when specifying the single or multiple protein components via the ChimeraX GUI command line. I would like to run Boltz predictions with the following specific parameters: * nstruct: 5 (Default is 1) * recycles: 10 (Default is 3) * seed: 42 (Random numbers of seed (integer), Fixed seed value ensures reproducible results) * steering: true (enables or disables the steering potential) I tried running the following command in the command line, "boltz predict protein sequences "MKALTQRPLD... (your protein sequence)" nstruct 5 recycles 10 steering true" but it doesn't work. Could you please provide an example of the correct command format for: 1. A single molecular component (e.g., one protein sequence). 2. A multi-component system (e.g., protein + peptide or multiple protein chains). Additionally, if there are any special considerations or formatting requirements for specifying multiple sequences or components in the GUI , I’d be grateful for your advice. Thank you for your time and support. Best Regards, Arun Arun Gupta PhD, MRSC Sr. Post Doctoral Research Assistant Gillespie/McMichael Group Nuffield Dept. of Clinical Medicine, University of Oxford, Centre for Immuno-Oncology Old Road Campus Research Building, Roosevelt Drive, Oxford OX3 7DQ Tel: + 44 (0)1865 2612913

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Determining Chirality
by steffen＠sthomas.de 20 Jun '25

20 Jun '25

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ChimeraX documentation as file download
by Michaelis, Andre Clemens 20 Jun '25

20 Jun '25

Dear ChimeraX team, Fantastic software! Since you have a great documentation and turials online, I was wondering if you could provide those also in file format (txt, pdf etc)? Would be extremely helpful for the use with chat bots! Having an assistant next to you helping you with exact commands for individual applications. Thanks a lot best André —————————————————— André Michaelis Max-Planck Institute of Biochemistry Dept. Proteomics and Signal Transduction Am Klopferspitz 18<x-apple-data-detectors://3/> D-82152 Martinsried<x-apple-data-detectors://3/>/Munich Phone: +49 89 8578 2213<tel:+49%2089%208578%202213> email: michaelis(a)biochem.mpg.de<mailto:michaelis@biochem.mpg.de> http://www.biochem.mpg.de/mann/<http://www.biochem.mpg.de/mann/>

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Structural predictions of autocatalytically cleaved proteins and visualizing a homotetramer of heterodimers
by Jernej Turnsek 19 Jun '25

19 Jun '25

Hi All, I am working on a bifunctional enzyme with these two hypothesized features: - it is first autocatalytically cleaved to form a heterodimer; - it then forms a homotetramer of heterodimers. These two events would lead to a protein assembly with 2 active sites for catalytic activity A and 1 active site for catalytic activity B. I have two questions: 1. I have modelled the initial heterodimer by "cleaving" the preprotein at the predicted autocatalytic cleavage site and feeding the resulting two aa sequences to the AlphaFold Server. Is there a better way to predict heterodimerization of such proteins using AlphaFold? 2. Is there a way to tetramerize the resulting AlphaFold heterodimer from 1. in ChimeraX? Thank you and best wishes, Jernej -- Jernej Turnšek, PhD (hear my name <https://www.name-coach.com/1b5bbbb9-5b8c-46bc-8678-a30c25e11bc3>) Postdoctoral Scientist Department of Plant and Microbial Biology University of California, Berkeley Personal Website <https://plantandmicrobiology.berkeley.edu/users/jernej-turnsek>

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query 2fo-fc map
by mariela Urrutia 19 Jun '25

19 Jun '25

HelloCould you tell me how can I see the 2fo-fc map in a particular residue?Thanks you in advance.Mariela

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Method of calculation of SASA
by komatireddy.nikhita＠gmail.com 18 Jun '25

18 Jun '25

Dear Sir/Madam, I am Nikhita, an undergraduate student working on a research project and I am considering to use ChimeraX to calculate solvent accessibility surface area (SASA) for some residues of a protein. However, since I would like to calculate relative solvent accessibility surface area manually, I am using the reference maximum SASA values from Tien et. al. (2013) which mentions that using softwares that calculate SASA using the Lee & Richards method are preferable. As such, I would like to ask if ChimeraX uses the Lee & Richards method to calculate SASA as I could not find much about this on the ChimeraX website. Thank you! Warm regards, Nikhita

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Re: [Chimera-users] query
by Eric Pettersen 18 Jun '25

18 Jun '25

Hi Mariela, I don’t really know what a “superior menu” is. Maybe you could clarify? If you mean a popup menu, you get that by clicking the right button on your mouse (or the equivalent on a trackpad). Since this is a ChimeraX question, I have cc’ed the chimerax-users list and directed replies there. Chimera and ChimeraX are separate programs and have separate mailing lists. --Eric Eric Pettersen UCSF Computer Graphics Lab > On Jun 12, 2025, at 9:23 AM, Mariela Urrutia via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello, > Could you give me direction to add the superior menu in ChimeraX 1.9 (2025-3-6)? > Thanks you in advance! > Mariela > > Dra. Mariela Urrutia > Investigadora > Centro de Investigaciones Endocrinológicas “Dr. César Bergadá” (CEDIE) > CONICET – FEI – División de Endocrinología, Hospital de Niños Ricardo Gutiérrez > > Gallo 1330 – C1425EFD Buenos Aires – Argentina > Tel. (+54-11) 4963-5931 int 290 > murrutia(a)cedie.org.ar <mailto:murrutia@cedie.org.ar> 🌎 www.cedie.org.ar <https://cedie.conicet.gov.ar/> 👥 Facebook <https://www.facebook.com/CEDIE-Centro-de-Investigaciones-Endocrinol%C3%B3gi…> Instagram <https://www.instagram.com/cedie.conicet/> > > > _______________________________________________ > Chimera-users mailing list -- chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> > To unsubscribe send an email to chimera-users-leave(a)cgl.ucsf.edu <mailto:chimera-users-leave@cgl.ucsf.edu> > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimera-users@cgl.ucsf.edu/

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Cross section visual of map model fit
by Das, Abhinaba 18 Jun '25

18 Jun '25

Dear community, How do we go about creating an image like this where the density around the model is quite sharp, that is, there is almost no interference from the top or the bottom density? Tried clipping volume and volume zone; both didn’t seem to give quite the same effect. Thanks, Abhi [cid:image001.png@01DBDFC6.1AD09EC0]

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cartoon selection by color
by Михаил Егорочкин 18 Jun '25

18 Jun '25

Hi, my name is Mike and I placed some atomic (cif) models in my chimera session. Also I performed manual coloring of some protein domains (watch the picture). Now I have realized that I want to change uncolored parts (#d2b48c). So manually it will take a lot of time (i have a lot of these models), is there any way to select by cartoon color. I imagine this as some command or script like: "sel by color #d2b48c" and after that i go action color and choose my desired color. Please help me.

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Model loops with MODELER in ChimeraX
by Alexandra Zahradnikova 16 Jun '25

16 Jun '25

Hello, I have recently watched a Youtube video (https://www.youtube.com/watch?v=GV6jHhxR5T4) about completing loops with Modeller in ChimeraX. However, the structure I want to model is only a part of the actual molecule, and I want to replace one unresolved segment (300 residues long) with 11 glycines. When I upload both, the FASTA file with the sequence as it should look after completion of the loops, and the PDB file of the incomplete structure, I am not able to align them together in order to perform the modelling. - If I use the original PDB file containing the SEQRES part, the association is performed but produces mismatches after the start of the unresolved sequence. - If I use the PDB file without the SEQRES part, I am not able to perform the association. Can anybody help me? Thanks in advance Sasha ________________________________________________________________________ Alexandra Zahradníková, PhD Department of Cell Cardiology Institute of Experimental Endocrinology Biomedical Research Centre SAS Dúbravská cesta 9 845 05 Bratislava Slovakia Mobile: +421 908 069 796

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cysteine palmitoylation with ISOLDE?
by Alexis Rohou 16 Jun '25

16 Jun '25

Hi ISOLDE users & Tristan, Has anyone got experience building a palmitoylated cysteine residue? I'd appreciate any pointers you may have. Based on how glycosylations can be built (see thread <https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu…>) I was thinking to start with isolde add ligand PLM but that fails with "ValueError: No template for residue type PLM" Are we in covalent ligand (unsupported) territory here? Cheers, Alexis

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