- ChimeraX-users - RBVI Mailing Lists

Recall the color code from a previously defined color
by HONG ZHAN 14 Sep '22

14 Sep '22

Dear all, I checked through old archive mails, I may iterate this question again about the color code. Is there a command/option to retrieve the color codes in the Reply log from previously used in the ChimeraX session? I saved my session when I defined the Grey scale for one of my surface model in the palette GUI… When I clicked on the other structure I want to know what color I previously used, the RGB code changed to grey as well… Would be a way to retrieve the color code in the Log I defined previously? Thanks, Hong

3 2

Re: [chimerax-users] 2D plots and graphs for protein-ligand interactions
by Tom Goddard 13 Sep '22

13 Sep '22

So the chimerax-daily command is installed in a separate location from the production releases. So if you install both, you will have a /usr/bin/chimerax and a /usr/bin/chimerax-daily. The bug in the installation process was in the post-install script, so the command is already there. That particular bug has to with with integrating ChimeraX in the system menus and no effect on starting ChimeraX from a terminal. You might see a similar error when installing the next chimerax-daily -- that will not have that bug :-). -- Greg On 9/9/2022 10:41 AM, Tom Goddard wrote: > Greg Couch our Linux expert would have to answer that question. > > Tom > >> On Sep 9, 2022, at 1:09 AM, Enrico Martinez via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> P.S. Are there other possibilities to install chimera-daily in a distinct directory from the chimerax stable release not to overlap between the both ? >> >> Il giorno ven 9 set 2022 alle ore 10:07 Enrico Martinez <jmsstarlight(a)gmail.com <mailto:jmsstarlight@gmail.com>> ha scritto: >> Thank you Tom! >> Actually I faced the problem with the installation of the chimerax-daily on the ubuntu-20.04 >> (currently I am using the 1.4 version realized in june 2022). Here is the error of the installation: >> >> root@Perfetto-7920-Tower:/home/enrico/Downloads# dpkg -i ./chimerax-daily.deb >> (Reading database ... 322925 files and directories currently installed.) >> Preparing to unpack ./chimerax-daily.deb ... >> Deregister desktop menu and associated mime types >> Remove Python cache files >> Unpacking ucsf-chimerax-daily (2022.09.08ubuntu20.04) over (2022.09.08ubuntu20.04) ... >> Setting up ucsf-chimerax-daily (2022.09.08ubuntu20.04) ... >> Install desktop menu and associated mime types >> Traceback (most recent call last): >> File "/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/core/__main__.py", line 724, in init >> run(sess, cmd) >> File "/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/core/commands/run.py", line 38, in run >> results = command.run(text, log=log, return_json=return_json) >> File "/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/core/commands/cli.py", line 2897, in run >> result = ci.function(session, **kw_args) >> File "/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/linux/cmd.py", line 23, in linux_xdg_install >> install(session, verbose=verbose, system=system) >> File "/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/linux/_xdg.py", line 428, in install >> generate(session, info, system, verbose) >> File "/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/linux/_xdg.py", line 421, in generate >> from chimerax.core import localized_app_name >> ImportError: cannot import name 'localized_app_name' from 'chimerax.core' (/usr/lib/ucsf-chimerax-daily/lib/python3.9/site-packages/chimerax/core/__init__.py) >> dpkg: error processing package ucsf-chimerax-daily (--install): >> installed ucsf-chimerax-daily package post-installation script subprocess returned error exit status 70 >> Processing triggers for man-db (2.9.1-1) ... >> Errors were encountered while processing: >> ucsf-chimerax-daily >> >> >> Il giorno ven 9 set 2022 alle ore 00:07 Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> ha scritto: >> Hi Enrico, >> >> As Elaine says, ChimeraX isn't a plotting package, so it doesn't let you set colors, sizes, scales, ..., of plots. You could save the plot ChimeraX makes with Python, but I don't think it is very useful to do in an automated way because the aspect ratio of the plot will probably be poor and you cannot control it in a script. At any rate, for reference here is Python that would save the image >> >> from chimerax.core.commands import run >> plot = run(session, 'crosslinks histo #1.1') >> plot.save_plot('histogram.png') >> >> This will need a September 9, 2022 or newer daily build because I just made the "crosslinks histogram" command return the plot, before it did not return it. >> >> The figures in the paper were made interactively in ChimeraX on a high resolution display and just a screen capture was used to save an image. Although as Elaine notes the right-click context menu on those plot windows has a "Save Plot As..." menu entry that will save at 300 dots per inch resolution. >> >> Tom >> >> Example histogram of hydrogen bond lengths for pdb 7qfc saved with the context menu entry "Save Plot As..." >> >> <histogram.png> >> >>> On Sep 8, 2022, at 9:10 AM, Elaine Meng via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>> >>> Hello, >>> The main advantage of these plots inside ChimeraX is that they are interactive with the 3D structure (e.g. you click something on the plot, it does something in the 3D window). They weren't meant for making figures for hundreds of molecules in scripts. >>> >>> So, there are no options to customize plot appearance, and the only way to save the histogram currently is by interactively using the context menu on that window, as mentioned in the help: >>> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crosslinks.html#histogram <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crosslinks.html#histogram>> >>> >>> If you wanted to make your own plots with everything about the appearance customized, currently you would have to write python scripts to dump the data and then use your own favorite plotting program to generate images. >>> Best, >>> Elaine >>> ----- >>> Elaine C. Meng, Ph.D. >>> UCSF Chimera(X) team >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>> >>>> On Sep 8, 2022, at 1:40 AM, Enrico Martinez via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>>> >>>> Thanks a lot, Elaine! >>>> Actually crosslink hist #1 works very well! >>>> Could you please specify would it be possible to plot the histogram >>>> (using batch chimera-x execution) or alternatively add it directly to >>>> the produced png image? >>>> I did not find any possibility to save the plot or to customize its >>>> appearance (color of the bars etc). >>>> Cheers >>>> Enrico >>>> >>>> Il giorno mer 7 set 2022 alle ore 17:52 Elaine Meng >>>> <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> ha scritto: >>>>> >>>>> Hello! >>>>> The chain contacts diagram shown in Fig 4b is made with the "interfaces" command. Then you can use context menu on that contacts diagram to make the interface-residue plot in Fig 4d. Please see the "interfaces" help for details on both of those. >>>>> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/interfaces.html <https://rbvi.ucsf.edu/chimerax/docs/user/commands/interfaces.html>> >>>>> >>>>> The histogram plot in Fig 5b is made with the command "crosslinks histogram" but first you have to have some crosslinks, or other pseudobonds such as from finding H-bonds or contacts. Then in the "crosslinks histogram" command you specify the pseudobond model to plot their distances. See "crosslinks histogram" help: >>>>> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crosslinks.html#histogram <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crosslinks.html#histogram>> >>>>> >>>>> Also for a more detailed example see the "Interactive H-bond Histogram" feature highlight, which includes a script (.cxc file): >>>>> <https://www.rbvi.ucsf.edu/chimerax/features.html#hbond-histogram <https://www.rbvi.ucsf.edu/chimerax/features.html#hbond-histogram>> >>>>> >>>>> I hope this helps, >>>>> Elaine >>>>> ----- >>>>> Elaine C. Meng, Ph.D. >>>>> UCSF Chimera(X) team >>>>> Department of Pharmaceutical Chemistry >>>>> University of California, San Francisco >>>>> >>>>> >>>>>> On Sep 7, 2022, at 2:18 AM, Enrico Martinez via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>>>>> >>>>>> Dear ChimeraX users! >>>>>> I am dealing with the analysis of protein-ligand interactions in a >>>>>> single PDB structure. I am looking for any tools implemented in >>>>>> Chimera-X, which could be used to analyse the interactions (besides >>>>>> the hbond and contact tools giving info in the log files). >>>>>> I wonder to know which commands and corresponded ChimeraX tools could >>>>>> be used to produce the 2D contact diagrams shown on the Fig.4 as well >>>>>> as python graphs demonstrated on the Fig.5 in the Chimera-X article: >>>>>> https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5734306/ <https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5734306/> >>>>>> >>>>>> Many thanks in advance! >>>>>> Cheers >>>>>> Enrico >>> >>> >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>> Manage subscription: >>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> >>> >> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> >

2 3

Saving obj files
by Daniel VillanuevaAvalos 12 Sep '22

12 Sep '22

Hello, I am exporting molecules in the backbone view from chimera x as obj files, but only the points are saving and not the faces. When I import the file to another 3D software, only points show up. How can I save the faces too? Thank you, Daniel.

2 4

Re: [chimerax-users] Export list of contacts (AlphaFold PAE?)
by Tom Goddard 12 Sep '22

12 Sep '22

Hi Asmahan, Ok, probably you used ChimeraX 1.3 since 1.4 was not released in December 2021. So of course Model_1_multimer_pae.json goes with Model_1_multimer_unrelaxed.pdb. And Model_5_multimer_relaxed.pdb is the energy minimized version of Model_5_multimer_unrelaxed.pdb and in that older ChimeraX it only energy minimized the best scoring model so model 5 is the best scoring one. The best_model.pdb file is a copy of Model_5_multimer_relaxed.pdb. Tom > On Sep 12, 2022, at 1:07 PM, Asmahan Alghamdi <Asmahan.Alghamdi(a)nottingham.ac.uk> wrote: > > Hi Tom, > Thank you very much for your time and help. > > I used ChimeraX 1.4 December 2021 on my laptop. The type of files I have got are as follows: > > Best model file , then three files for each model except model 5 in this particular prediction > > Model_1_multimer_pae.json > Model_1_multimer score > Model_1_multimer_unrelaxed > > The same for model2,3,4 > > But 5 with extra file that is: model_5_relaxed > > After that, a list of sequence files > > Best regards > Asmahan > > Get Outlook for iOS <https://aka.ms/o0ukef> > From: Tom Goddard <goddard(a)sonic.net> > Sent: Monday, September 12, 2022 8:03:22 PM > To: Asmahan Alghamdi <stxamalg(a)exmail.nottingham.ac.uk> > Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] Export list of contacts (AlphaFold PAE?) > > Hi Asmahan, > > I'm not sure how you ran your AlphaFold prediction. Currently ChimeraX AlphaFold predictions creates JSON PAE files that match the 5 predicted models > > af111_unrelaxed_rank_1_model_4.pdb > af111_unrelaxed_rank_1_model_4_scores.json > af111_unrelaxed_rank_2_model_5.pdb > af111_unrelaxed_rank_2_model_5_scores.json > af111_unrelaxed_rank_3_model_3.pdb > af111_unrelaxed_rank_3_model_3_scores.json > af111_unrelaxed_rank_4_model_2.pdb > af111_unrelaxed_rank_4_model_2_scores.json > af111_unrelaxed_rank_5_model_1.pdb > af111_unrelaxed_rank_5_model_1_scores.json > > The file names have both the scoring order (rank 1 best, rank 5 worst). If you ran AlphaFold on your local machine it might put out > > relaxed_model_1_multimer.pdb > relaxed_model_2_multimer.pdb > relaxed_model_3_multimer.pdb > relaxed_model_4_multimer.pdb > relaxed_model_5_multimer.pdb > result_model_1_multimer.pkl > result_model_2_multimer.pkl > result_model_3_multimer.pkl > result_model_4_multimer.pkl > result_model_5_multimer.pkl > > where the .pkl files contain the PAE data. These are not in score ranked order but you can find the score ranked order from another file AlphaFold writes > > ranking_debug.json > > There are other ways to run AlphaFold that give different output files. You'd have to show your list of output files to advise further. > > Tom > > >> On Sep 12, 2022, at 2:37 AM, Asmahan Alghamdi via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> >> Dear ChimeraX users support, >> Thanks for making AlphaFold such accessible and user friendly tool that has added a great deal to my protein-protein investigations. >> >> I have modelled a number of protein complexes a long while ago effortlessly. However, i need to get the PAE for the best model only, so I managed to know which model is the best because from file name but the pae.json file does not. >> >> Just I am wondering if there is a way to know which json file is associated with the best model? >> >> Thanks a lot. >> Asmahan >> >> Get Outlook for iOS <https://aka.ms/o0ukef> >> From: Asmahan Alghamdi <stxamalg(a)exmail.nottingham.ac.uk <mailto:stxamalg@exmail.nottingham.ac.uk>> >> Sent: Thursday, June 23, 2022 9:39:46 AM >> To: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>>; ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>>; Elaine Meng <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> >> Subject: Re: [chimerax-users] Export list of contacts (AlphaFold PAE?) >> >> Thank you very much, I will try that and see how it goes. >> >> your help is much appreciated. >> Asmahan Alghamdi >> >> >> Get Outlook for iOS <https://aka.ms/o0ukef> >> From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> >> Sent: Thursday, June 23, 2022 12:52:50 AM >> To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>>; Elaine Meng <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> >> Cc: Asmahan Alghamdi <stxamalg(a)exmail.nottingham.ac.uk <mailto:stxamalg@exmail.nottingham.ac.uk>> >> Subject: Re: [chimerax-users] Export list of contacts (AlphaFold PAE?) >> >> Hi Asmahan, >> >> I added an outputFile option to the "alphafold contacts" command so the pairs of close residues and their PAE value can be written to a file. This will be in tomorrow's ChimeraX daily build. >> >> alphafold contacts /B to /C output contact_pae.txt >> >> and the output_pae.txt file looks like >> >> /B:24 /C:30 4.30 >> /B:56 /C:9 9.84 >> /B:68 /C:32 1.48 >> ... >> >> with chain identifier and residue number for both residues and their PAE value. >> >> Elaine is right that the PAE values are in a file produced by AlphaFold. For ChimeraX AlphaFold predictions using Google Colab the file is JSON format (text) like >> >> ~/Downloads/ChimeraX/AlphaFold/prediction_20/best_model_pae.json >> >> If you run your own installation of AlphaFold with multimer or monomer_ptm presets the PAE data is in Python pkl format (binary) like >> >> alphafold_output/result_model_1_multimer_v2_pred_0.pkl >> >> Each of these files have a matrix of all residue by all residue PAE values. It is not too convenient to get the values for specific residues out of such a file unless you write some code. That is why I made ChimeraX do it for you. >> >> Tom >> >> > On Jun 22, 2022, at 1:43 PM, Elaine Meng via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> > >> > Dear Asmahan Alghamdi , >> > I am guessing you are talking about the AlphaFold PAE values. These are output by the AlphaFold calculation into a file. What you see as a plot using ChimeraX was already read from that file. So you don't need to export it, you just need to find the file that already exists. >> > >> > I am not sure where this file is stored, or whether it is in some "temp" location. We will get back to you on that. >> > >> > I should also clarify that a PAE value by itself is not a measure of how likely the residues are in contact. It is the predicted error in the relationship between the two residues in the Alphafold-predicted structure, where some pairs of residues are close together like a contact, but many more are far apart and not in contact. Although the "alphafold contacts" command does draw lines between residues that are close together based on a cutoff value, the presence of a line does not mean a contact is predicted with high confidence unless its coloring also shows a favorable PAE value. >> > >> > I hope this helps, >> > Elaine >> > ----- >> > Elaine C. Meng, Ph.D. >> > UCSF Chimera(X) team >> > Department of Pharmaceutical Chemistry >> > University of California, San Francisco >> > >> > >> >> On Jun 22, 2022, at 1:21 PM, Asmahan Alghamdi via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> >> >> Dear Chimerax team, >> >> >> >> Thanks a lot for the extremely useful software that has been helping a great deal in improving my protein complex investigations. >> >> >> >> Recently I succeeded in using version 1.5 to determine contacts and the correlated confidence but exporting that list of contact not clear to me yet although searched within software guide and tutorials available online. >> >> >> >> Your help would be much appreciated in this respect. >> >> >> >> Thanks in advance >> >> Asmahan Alghamdi >> >> The university of Nottingham >> > >> > >> > _______________________________________________ >> > ChimeraX-users mailing list >> > ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> > Manage subscription: >> > https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> >> > >> >> This message and any attachment are intended solely for the addressee >> and may contain confidential information. If you have received this >> message in error, please contact the sender and delete the email and >> attachment. >> >> Any views or opinions expressed by the author of this email do not >> necessarily reflect the views of the University of Nottingham. Email >> communications with the University of Nottingham may be monitored >> where permitted by law. >> >> >> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users > > > This message and any attachment are intended solely for the addressee > and may contain confidential information. If you have received this > message in error, please contact the sender and delete the email and > attachment. > > Any views or opinions expressed by the author of this email do not > necessarily reflect the views of the University of Nottingham. Email > communications with the University of Nottingham may be monitored > where permitted by law. > > >

2 1

Export list of contacts
by Asmahan Alghamdi 12 Sep '22

12 Sep '22

Dear Chimerax team, Thanks a lot for the extremely useful software that has been helping a great deal in improving my protein complex investigations. Recently I succeeded in using version 1.5 to determine contacts and the correlated confidence but exporting that list of contact not clear to me yet although searched within software guide and tutorials available online. Your help would be much appreciated in this respect. Thanks in advance Asmahan Alghamdi The university of Nottingham Get Outlook for iOS<https://aka.ms/o0ukef> This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please contact the sender and delete the email and attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. Email communications with the University of Nottingham may be monitored where permitted by law.

3 5

inquiry about label the residues of pseudo bonds
by Jiaqiao Zhou 12 Sep '22

12 Sep '22

Dear Chimerax users, I am trying to analyze the results of AF2 predictions. I used the "alphafold contacts" command to the interfacing residues, then several pseudobonds are displayed. "label sel pseudobonds" shows the length of the bonds, but I want to show the residue name the number that makes the pseudobonds. Actually, I found that in the label mode of right mouse, it shows the residue name and the number. However, I have to do it one by one. So I am wondering if there are any easier ways. Another question is about the "alphafold contacts" command itself, I want to know the definition of "distance of residues". Is it the distance of the centroid, the average distance of heavy atoms of the residues. or some other ways of determining the distance between two residues? Thanks in advance.

2 1

How to update the bonding status in a molecular trajectory?
by 洪冉 12 Sep '22

12 Sep '22

Dear ChimeraX developers and users, I tried to use ChimeraX to visualize my MD trajectory and I found some bonds were stretched very long and weird, see below In VMD, I could fix this phenomenon using updatebond features, could anybody tell me how to enable this feature in ChimeraX? Many thanks in advance. Ran hong hongran(a)ahpu.edu.cn Anhui polytechnic university Wuhu, China, 241000

2 2

Failure in installing daily build version
by jq 10 Sep '22

10 Sep '22

2 1

morphed model
by Krishnan Raman 09 Sep '22

09 Sep '22

How do we get the morph player after reopening the saved session with a prexisting morphed model ? thanks Krishnan Raman 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.

5 7

2D plots and graphs for protein-ligand interactions
by Enrico Martinez 09 Sep '22

09 Sep '22

Dear ChimeraX users! I am dealing with the analysis of protein-ligand interactions in a single PDB structure. I am looking for any tools implemented in Chimera-X, which could be used to analyse the interactions (besides the hbond and contact tools giving info in the log files). I wonder to know which commands and corresponded ChimeraX tools could be used to produce the 2D contact diagrams shown on the Fig.4 as well as python graphs demonstrated on the Fig.5 in the Chimera-X article: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5734306/ Many thanks in advance! Cheers Enrico

3 9

Create Complete Oligomers
by Samuel Kyobe 09 Sep '22

09 Sep '22

Dear ChimeraX We have a protein NLRX1 which functions as a trimer, however only the terminal component of this trimer has been experimentally resolved (3UN9) and in alpha fold the complete monomer of NLRX1 has been predicted (Q86UT6). Is it possible to build a complete trimer of NLRX1 starting with the partial X-ray resolved structure as a reference using ChimeraX and the alphafold model. We would like to use the complete structure for MD studies. Thank you Samuel

2 1

Visualization of the carbon - Cl bond in a small molecule
by Enrico Martinez 09 Sep '22

09 Sep '22

Dear ChimeraX users! I have an issue with the visualization of the small molecule obtained from the tleap module of the amber tools. First of all in vmd and pymol everything looks OK. In the ChimeraX there is no bond between atom CL of the ligand and the aromatic C atom. I've tried to change atom type for the CL: setattr :lig@CL1 atoms idatm_type CL show :lig@* but the bond is still absent. Would it be possible to rebuild it manually? Cheers, Enrico

3 11

How to update the bonding status in a molecular trajectory?
by 洪冉 08 Sep '22

08 Sep '22

Dear ChimeraX developers and users, I tried to use ChimeraX to visualize my MD trajectory and I found some bonds were stretched very long and weird, see below In VMD, I could fix this phenomenon using updatebond features, could anybody tell me how to enable this feature in ChimeraX? Many thanks in advance. Ran hong hongran(a)ahpu.edu.cn Anhui polytechnic university Wuhu, China, 241000

1 0

image
by 洪冉 08 Sep '22

08 Sep '22

Dear ChimeraX developers and users, I tried to use ChimeraX to visualize my MD trajectory and I found some bonds were stretched very long and weird, see below In VMD, I could fix this phenomenon using updatebond features, could anybody tell me how to enable this feature in ChimeraX? Many thanks in advance. Ran hong hongran(a)ahpu.edu.cn Anhui polytechnic university Wuhu, China, 241000

1 0

Moving one map in a session while keeping the other/s inactive
by mailman-bounces＠cgl.ucsf.edu 08 Sep '22

08 Sep '22

Dear All, This question might have been answered before but could you let me know how to move 1 map from one position to another without disturbing the other map/s (as we inactivate the maps in Chimera). Stay safe & Regards Anindito Sen. Ph.D Microscopy and Imaging Center Texas A&M University 301 Old Main Dr College Station, TX 77843-2257 Office: ILSB Room 1133 <http://microscopy.tamu.edu/>Tel. 979-458-9881 fax: 979-847-8933 http://microscopy.tamu.edu <http://microscopy.tamu.edu/>

2 1

Re: [chimerax-users] [Chimera-users] How to caluculate buried surface area
by Elaine Meng 07 Sep '22

07 Sep '22

Hi Kenji, You are using ChimeraX? I CC'd the ChimeraX address chimerax-users(a)cgl.ucsf.edu (different than chimera-users(a)cgl.ucsf.edu) The "measure buriedArea" command does not require picking any blobs. You just specify the parts that you want in the command line. <https://www.cgl.ucsf.edu/chimerax/docs/user/commands/measure.html#buriedarea> So, maybe something like command: measure buriedarea protein with ligand ...but maybe "ligand" doesn't get your ligand. You would have to use whatever kind of specification works for your ligand, e.g. if residue name is UNK, something like this instead: measure buriedarea protein with :UNK You sent a Pymol session... I don't use Pymol so I can't open that file, sorry. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Sep 5, 2022, at 9:45 PM, Kenji MATSUI via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear Chimera > > I am sorry to interrupt your busy schedule. > > My name is Matsui, and I am a second-year master's student at a Japanese university. > Thank you for taking time out of your busy schedule to respond to my question the other day. > > We are investigating the buried surface area to see the magnitude of the interaction between protein and ligand. > > For this purpose, I calculated the solvent accessible area of the ligand. However, the value is 9955, which shows the entire surface area of the protein. > > What should I do? I am not in a hurry for answers , so I would appreciate a reply when you have the time. > > In this case, the ligand was in the binding pocket of the protein, so I would like to calculate the ligand's solvent contact area = buried surface area. > > I tried to check and tried , but it did not work. > > 1.See https://www.cgl.ucsf.edu/pipermail/chimera-users/2009-January/003521.html > > 2.Try to use measure blob using chimera X. > Reference: https://www.cgl.ucsf.edu/chimerax/docs/user/commands/measure.html#buriedarea > > However, I didn't know how to solve this command. > Command ;ui mousemode right "pick blobs > > Reference; https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/ui.html > --------------------------------------------------------------------------- > Kenji Matsui > Graduate School of Tokyo University of Agriculture and Technology　M2 > 2-24-16, Nakamachi, Koganei-shi, Tokyo 184-8588, Japan > > <Buried_surface_area_LXRα_1UHL_24,25-epoxy_cholesterol (remove LXRβ_1P8D).pse>_______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

2 3

Structure editing
by Niklas Laenger 06 Sep '22

06 Sep '22

Good afternoon, Here is Niklas Laenger. I am a graduate Student at Saint Joseph University. I am trying to modulate conformational changes due to mutation in a protein. In a YouTube tutorial I watched, they used a “minimize structure” tool under the structural editing menu. I could not find this tool, is this not there anymore? With good wishes, Niklas Link to video: https://www.youtube.com/watch?v=eJkrvr-xeXY&t=221s

2 1

AlphaFold prediction template structures
by Tom Goddard 06 Sep '22

06 Sep '22

Hi Hernando, When you run an AlphaFold prediction using the sequence of a structure you have open in ChimeraX, for instance, it shows "Sequence #1/A" to use the sequence of model #1 chain A, it only uses the sequence. It does not use the atomic coordinates in any way. AlphaFold can use structure templates but it is rather inflexible and finds them itself from the Protein Data Bank. If you get a ChimeraX daily build and press the Options button in the AlphaFold panel it will show a checkbutton "Use PDB templates when predicting structures" (default false). This checkbutton is not in ChimeraX 1.4. You can turn that on an AlphaFold will find up to 4 templates from the Protein Data Bank. AlphaFold does a really horrible job finding templates and it does not even report the templates it used. Also in my tests trying to get AlphaFold two different structure conformations by running it with different template structures, it always found just one conformation. It seems that the sequence alignment has much more influence on the final prediction than a template structure. Still if you want to try forcing AlphaFold to use your templates, the ColabFold notebook web server (not in ChimeraX) has an option to use custom templates. https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/Alph… ChimeraX uses this same improved method (called ColabFold) of running AlphaFold but does not offer all of the options that the web server does. Tom > On Sep 4, 2022, at 7:45 PM, Hernando J Sosa <hernando.sosa(a)einsteinmed.edu> wrote: > > Hi Tom, > > Not sure is I've been accepted yet in the ucsf-chimeraX list but perhaps I can ask you another Alphafold related question:. > > When specifying the sequences to predict structures they van be pasted into the input sequence window, but they can also be taken from the structures/models already opened in chimera. In this second case does these 3D structures are used as templates or in any way (other than the sequence) in the Alphafold prediction? > > Thanks > > Hernando > > ___________________________________ > Hernando Sosa > Dept. of Biochemistry > Albert Einstein College of Medicine > 1300 Morris Park Av. > Bronx NY 10461 > phone (718) 430-3456 > emai: hernando.sosa@einsteinmed. <mailto:hernando.sosa@einsteinmed.org>edu > ___________________________________ > > > From: Hernando J Sosa <hernando.sosa(a)einsteinmed.edu> > Sent: Sunday, September 4, 2022 10:59 AM > To: Tom Goddard <goddard(a)sonic.net> > Subject: Re: [chimerax-users] AlphaFold > > By the way I find a bit disconcerting the way ChimeraX arranges the windows. For example, when the new window with the Alphafold run is hovered a bit over the ChimeraX window, ChimeraX grabs it and all windows inside ChimeraX gets rearranged. It takes a while to put things back the way they were. Is there a button to reset the windows display ? Perhaps like other programs that have a view menu ? > > Thanks again > > Best > > Hernando > > ___________________________________ > Hernando Sosa > Dept. of Biochemistry > Albert Einstein College of Medicine > 1300 Morris Park Av. > Bronx NY 10461 > phone (718) 430-3456 > emai: hernando.sosa@einsteinmed. <mailto:hernando.sosa@einsteinmed.org>edu > ___________________________________ > > > From: Tom Goddard <goddard(a)sonic.net> > Sent: Friday, September 2, 2022 5:17 PM > To: Hernando J Sosa <hernando.sosa(a)einsteinmed.edu> > Cc: chimerax-users(a)cgl.ucsf.edu <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] AlphaFold > > CAUTION: This email comes from an external source; the attachments and/or links may compromise our secure environment. Do not open or click on suspicious emails. Please click on the “Phish Alert” button on the top right of the Outlook dashboard to report any suspicious emails. > Hi Hernando, > > I have not seen that problem. Does that always happen when you run an AlphaFold prediction? What operating system are you on? Mac? I have seen Mac ask for permission to download from a web site the first time you download from that site. It may be that the browser in ChimeraX showing the Alphafold run does not know how to ask. But it doesn't make much sense because I do not observe this. Another idea -- if your machine is sleeping when the job finishes maybe Google Colab gives up trying to download the results to your machine. If it is sleeping you might want to set your machine not to sleep during the run. This can also be important to avoid Google Colab dropping your job entirely due to inactivity. I guess another possibility is that it could be a firewall problem where your network firewall blocks the download. Since the download seems to succeed for most users, there seems to be something specific about your computer setup that causes the problem. > > At any rate, to get the results you should be able to click on Files in the left column of the AlphaFold google colab panel and among the files you should see results.zip which is what ChimeraX downloads when the job finishes. There should be a vertical "..." if hover over that file that pops up a menu that allows you to download the file. Try that. ChimeraX is receiving the download and putting it in ~/Downloads/ChimeraX/AlphaFold/prediction_N. It may also hang if there is some issue that prevents the downloads. Possibly you could connect to Google Colab through a standard web browser and try downloading the results.zip file and maybe you would at least get an error that would help diagnose the problem. > > Tom > > >> On Sep 2, 2022, at 1:26 PM, Hernando J Sosa via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> Dear Chimera/ChimeraX, >> >> I've been running Alphafold through UCSF ChimeraX and sometimes the procedure gets stuck indefinitely at the last step, downloading the results files (see screenshot). Is this a known issue? is there a workaround ? >> >> Thanks >> >> Hernando >> >> <image.png> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.rbvi.…>

2 1

Re: [chimerax-users] What to do if chimerax encounters a problem that cannot be opened？
by Tom Goddard 06 Sep '22

06 Sep '22

Glad you got it to work! Sounds like either the original installation was corrupted or the ChimeraX preferences were corrupted. Tom > On Sep 5, 2022, at 7:36 PM, 胡玉霞 <18111510056(a)fudan.edu.cn> wrote: > > Thanks for all your suggestions, I tried updating the system version to macOS 12.5 and it didn't work. Because I had deleted the corresponding program (as well as the ChimeraX preferences setting file) when the software error occurred previously, changing the system preference did not apply, but I found that trying to install it a few more times and moving the ChimeraX preferences after a new error file was generated was able to install it successfully and open it normally. Thanks again! > > >> -----Original Messages----- >> From: "Tom Goddard" <goddard(a)sonic.net> >> Sent Time: 2022-09-02 03:21:47 (Friday) >> To: "胡玉霞" <18111510056(a)fudan.edu.cn> >> Cc: chimerax-users(a)cgl.ucsf.edu >> Subject: Re: [chimerax-users] What to do if chimerax encounters a problem that cannot be opened？ >> >> One further suggestion is you might try if your Mac has an M1 CPU, try the native M1 Mac version of ChimeraX which is under the Technology Preview section at the bottom of the ChimeraX download page. >> >> Tom >> >> >>> On Sep 1, 2022, at 12:16 PM, Tom Goddard <goddard(a)sonic.net> wrote: >>> >>> Hi Yuxia, >>> >>> That crash report says the Mac graphics driver crashed. I've never seen that on an M1 Mac in the past 2 years since they have been out. The error also says texture descriptor has width zero. I'm not sure if means it was trying to create a 0 width window image, in any case that should not crash. >>> >>> First think I would suggest is updating your macOS 12.1 to the current macOS 12.5. The graphics driver comes with macOS and maybe a newer graphics driver will fix this. >>> >>> The second thing is that maybe the trouble is caused by some ChimeraX preferences setting. You can try moving your ChimeraX preferences so that ChimeraX starts with factory defaults. >>> >>> mv ~/Library/Application\ Support/ChimeraX ~/Library/Application\ Support/ChimeraX.previous >>> >>> then try starting ChimeraX. >>> >>> I've made a ChimeraX bug report so we can follow up on this problem. >>> >>> https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7544 >>> >>> Tom >>> >>> >>>> On Sep 1, 2022, at 2:34 AM, 胡玉霞 via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: >>>> >>>> Greetings. >>>> >>>> Thank you for the great work you have done for ChimeraX development to meet the research needs of the majority of researchers. Recently, I have encountered a problem with the ChimeraX, when I open the software I have the following prompt and then the software does not work properly. So I would like to ask if there is an update for ChimeraX (the version I am using is macChimeraX-1.4.dmg, my computer system is macOS Monterey 12.1) or if I need to download the appropriate plugins and where can I download the plugins? >>>> >>>> Thanks for reading the email and I look forward to hearing from you. >>>> >>>> Yuxia Hu >>>> Fudan University >>>> >>>> >>>> >>>> <Screen Shot 2022-09-01 at 15.47.03.png> >>>> >>>> >>>> _______________________________________________ >>>> ChimeraX-users mailing list >>>> ChimeraX-users(a)cgl.ucsf.edu >>>> Manage subscription: >>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>> > > > > > >

1 0

ChimeraX slower than Chimera at loading maps?
by Brian Hudson 06 Sep '22

06 Sep '22

Hi, I have a question about map-loading performance in ChimeraX. We use Chimera for the visualization of EM maps, and have recently loaded ChimeraX 1.3 on our Centos 7 workstations. We frequently run a script that opens Chimera (or ChimeraX) and loads one or more maps. Running the script for the same 2 Gb CCP4-format map in three different programs, I get the following times for program startup + map loading, i.e., the time from when I run the script at the command line to when the map appears onscreen: Chimera 1.12 13 seconds ChimeraX 0.1 25 seconds ChimeraX 1.3 66 seconds This isn't exactly the direction I had hoped performance would trend, and was wondering if there was anything that could be done within ChimeraX 1.3 to speed the process along a little. Thanks, Brian -- BRIAN HUDSON, Ph.D. Biocurator, RCSB Protein Data Bank Assistant Research Professor, Institute for Quantitative Biomedicine Rutgers, The State University of New Jersey 174 Frelinghuysen Road, Piscataway NJ 08854 P: 848.445.4941 | E: brian.hudson(a)rcsb.org

3 4

Assistance
by Priyanka Abeyrathne 06 Sep '22

06 Sep '22

Hi, Could you let me know the command to color only the side chain not the backbone of amino acids in ChimeraX, please? Thank you. Kind regards, Priyanka

2 2

ChimeraX docked panels
by Tom Goddard 06 Sep '22

06 Sep '22

Hi Hernando, ChimeraX panels can be docked into the main window or can float freely. I agree the behavior is pretty annoying when you are trying to move a free floating panel like the AlphaFold pane and it accidentally docks it. Panels can be told not to dock -- you right click on a blank space on the tool and it shows a popup menu with an entry "Dockable Tool" and you uncheck that. Unfortunately the AlphaFold Run pane is a web browser and it takes over the right click popup so it doesn't have that menu entry. But you can make the AlphaFold Run panel not dockable with this command ui dockable false "AlphaFold Run" This will be remembered for all future sessions so you only would need to do it once. I'll look at making that the default setting for the AlphaFold Run panel. I figured out that command by right clicking on another panel and unchecking "Dockable Tool" and it logs the command that does it in the Log panel. A useful feature of docking panels is they can be stacked on top of each other as tabs. This can help save screen space. The docking system is provided by the Qt window toolkit that ChimeraX uses -- we did not write it. I am not sure if it is a blessing or curse, some of both. Tom > On Sep 4, 2022, at 7:59 AM, Hernando J Sosa <hernando.sosa(a)einsteinmed.edu> wrote: > > By the way I find a bit disconcerting the way ChimeraX arranges the windows. For example, when the new window with the Alphafold run is hovered a bit over the ChimeraX window, ChimeraX grabs it and all windows inside ChimeraX gets rearranged. It takes a while to put things back the way they were. Is there a button to reset the windows display ? Perhaps like other programs that have a view menu ? > > Thanks again > > Best > > Hernando > > ___________________________________ > Hernando Sosa > Dept. of Biochemistry > Albert Einstein College of Medicine > 1300 Morris Park Av. > Bronx NY 10461 > phone (718) 430-3456 > emai: hernando.sosa@einsteinmed. <mailto:hernando.sosa@einsteinmed.org>edu > ___________________________________ > > > From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Friday, September 2, 2022 5:17 PM > To: Hernando J Sosa <hernando.sosa(a)einsteinmed.edu <mailto:hernando.sosa@einsteinmed.edu>> > Cc: chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> > Subject: Re: [chimerax-users] AlphaFold > > CAUTION: This email comes from an external source; the attachments and/or links may compromise our secure environment. Do not open or click on suspicious emails. Please click on the “Phish Alert” button on the top right of the Outlook dashboard to report any suspicious emails. > Hi Hernando, > > I have not seen that problem. Does that always happen when you run an AlphaFold prediction? What operating system are you on? Mac? I have seen Mac ask for permission to download from a web site the first time you download from that site. It may be that the browser in ChimeraX showing the Alphafold run does not know how to ask. But it doesn't make much sense because I do not observe this. Another idea -- if your machine is sleeping when the job finishes maybe Google Colab gives up trying to download the results to your machine. If it is sleeping you might want to set your machine not to sleep during the run. This can also be important to avoid Google Colab dropping your job entirely due to inactivity. I guess another possibility is that it could be a firewall problem where your network firewall blocks the download. Since the download seems to succeed for most users, there seems to be something specific about your computer setup that causes the problem. > > At any rate, to get the results you should be able to click on Files in the left column of the AlphaFold google colab panel and among the files you should see results.zip which is what ChimeraX downloads when the job finishes. There should be a vertical "..." if hover over that file that pops up a menu that allows you to download the file. Try that. ChimeraX is receiving the download and putting it in ~/Downloads/ChimeraX/AlphaFold/prediction_N. It may also hang if there is some issue that prevents the downloads. Possibly you could connect to Google Colab through a standard web browser and try downloading the results.zip file and maybe you would at least get an error that would help diagnose the problem. > > Tom > > >> On Sep 2, 2022, at 1:26 PM, Hernando J Sosa via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> Dear Chimera/ChimeraX, >> >> I've been running Alphafold through UCSF ChimeraX and sometimes the procedure gets stuck indefinitely at the last step, downloading the results files (see screenshot). Is this a known issue? is there a workaround ? >> >> Thanks >> >> Hernando >> >> <image.png> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.rbvi.…>

1 0

Re: [chimerax-users] AlphaFold predictions
by Tom Goddard 06 Sep '22

06 Sep '22

Hi Hernando, It is hard to explain how a 400 residue AlphaFold prediction downloads automatically, but a 1500 residue prediction hangs downloading. It only downloads once the job finishes. But that is a bit suspicious because I have never seen Google Colab succeed with 1500 residues. The GPUs it offers are just too old, even with Colab Pro (which is what I use) -- I only get GPUs with 16 GB memory that can handle about 1200 residues -- larger runs don't have enough GPU memory. Here are some test runs of AlphaFold prediction on Google Colab Nvidia P100 (16 GB) and on a desktop PC Nvidia RTX 3090 (24 GB) and on a server Nvidia A40 (48 GB). The A40 can handle over 3000 residues. https://www.rbvi.ucsf.edu/chimerax/data/alphafold-jan2022/afspeed.html <https://www.rbvi.ucsf.edu/chimerax/data/alphafold-jan2022/afspeed.html> I think your download problem is a Google Colab issue. Unfortunately Google Colab is an erratic service, although the price (free) is right. Tom > On Sep 4, 2022, at 6:51 AM, Hernando J Sosa <hernando.sosa(a)einsteinmed.edu> wrote: > > Thanks Tom, > > I've run successfully other predictions but of smaller sequences (~400 residues). This happened with a larger but not huge complex ( ~1500 residues total). I've tried others runs but they crashed with an error message saying that RAM was insufficient, even though the goggle account was upgraded to pro (not pro+). > > I am using a windows 10 computer and it was not in screen saving mode, but I was using the multiple desktop feature. It is likely that when the run finished the desktop with chimera and the google colab window was not the one that was on display. Would this be an issue ?? > > Best > > Hernando > > ___________________________________ > Hernando Sosa > Dept. of Biochemistry > Albert Einstein College of Medicine > 1300 Morris Park Av. > Bronx NY 10461 > phone (718) 430-3456 > emai: hernando.sosa@einsteinmed. <mailto:hernando.sosa@einsteinmed.org>edu > ___________________________________ > > > From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Friday, September 2, 2022 5:17 PM > To: Hernando J Sosa <hernando.sosa(a)einsteinmed.edu <mailto:hernando.sosa@einsteinmed.edu>> > Cc: chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> > Subject: Re: [chimerax-users] AlphaFold > > CAUTION: This email comes from an external source; the attachments and/or links may compromise our secure environment. Do not open or click on suspicious emails. Please click on the “Phish Alert” button on the top right of the Outlook dashboard to report any suspicious emails. > Hi Hernando, > > I have not seen that problem. Does that always happen when you run an AlphaFold prediction? What operating system are you on? Mac? I have seen Mac ask for permission to download from a web site the first time you download from that site. It may be that the browser in ChimeraX showing the Alphafold run does not know how to ask. But it doesn't make much sense because I do not observe this. Another idea -- if your machine is sleeping when the job finishes maybe Google Colab gives up trying to download the results to your machine. If it is sleeping you might want to set your machine not to sleep during the run. This can also be important to avoid Google Colab dropping your job entirely due to inactivity. I guess another possibility is that it could be a firewall problem where your network firewall blocks the download. Since the download seems to succeed for most users, there seems to be something specific about your computer setup that causes the problem. > > At any rate, to get the results you should be able to click on Files in the left column of the AlphaFold google colab panel and among the files you should see results.zip which is what ChimeraX downloads when the job finishes. There should be a vertical "..." if hover over that file that pops up a menu that allows you to download the file. Try that. ChimeraX is receiving the download and putting it in ~/Downloads/ChimeraX/AlphaFold/prediction_N. It may also hang if there is some issue that prevents the downloads. Possibly you could connect to Google Colab through a standard web browser and try downloading the results.zip file and maybe you would at least get an error that would help diagnose the problem. > > Tom > > >> On Sep 2, 2022, at 1:26 PM, Hernando J Sosa via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> Dear Chimera/ChimeraX, >> >> I've been running Alphafold through UCSF ChimeraX and sometimes the procedure gets stuck indefinitely at the last step, downloading the results files (see screenshot). Is this a known issue? is there a workaround ? >> >> Thanks >> >> Hernando >> >> <image.png> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.rbvi.…>

1 0

protonation of small molecule
by Enrico Martinez 05 Sep '22

05 Sep '22

Dear ChimeraX users! I need to protonate a small molecule from the input pdb file producing another pdb with the protonated ligand. I use the following batch script: open 'ligand_without_H.pdb' addh hbond false save ligand_with_H.pdb displayedOnly true exit Depending on the complexity of the input 3D structure of the ligand some protons could not be added so the final protonation state is not correct. Is there a possible way to fix this issue? Many thanks in advance Enrico

2 1

AlphaFold
by Hernando J Sosa 02 Sep '22

02 Sep '22

Dear Chimera/ChimeraX, I've been running Alphafold through UCSF ChimeraX and sometimes the procedure gets stuck indefinitely at the last step, downloading the results files (see screenshot). Is this a known issue? is there a workaround ? Thanks Hernando [cid:fec1a7e2-7922-44b8-b86e-eb2401cd211c]

2 1

What to do if chimerax encounters a problem that cannot be opened？
by 胡玉霞 01 Sep '22

01 Sep '22

Greetings. Thank you for the great work you have done for ChimeraX development to meet the research needs of the majority of researchers. Recently, I have encountered a problem with the ChimeraX, when I open the software I have the following prompt and then the software does not work properly. So I would like to ask if there is an update for ChimeraX (the version I am using is macChimeraX-1.4.dmg, my computer system is macOS Monterey 12.1) or if I need to download the appropriate plugins and where can I download the plugins? Thanks for reading the email and I look forward to hearing from you. Yuxia Hu Fudan University

2 2

Proposal to an add on
by Noriega, Heather 31 Aug '22

31 Aug '22

Hello, I hope everyone is doing well. I know I have asked this before about the molmaps and have been trying to work around the "holes", in order to create a solid map for the inner volume calculation. It works very well with the AAVs, however with the other subfamilies because of their larger pores it makes it to where it is an inconsistent volume contour, and I believe it throws off the inner volume calculations. I propose to add an element to only cover the pores as a means to make the contour thinner to create a more realistic inner volume calculation. I would like to help with this feature, as my skills have improved within the last year since I first started using Chimera and ChimeraX for my project. I am unsure how I go about this and your response. I have reached out before and most of the time it ends in maybe trying another software. There is no other software that is remotely comparable to this molmap feature that is as user-friendly as it is in ChimeraX. I would really like to continue the use of ChimeraX. I have also thought of possibly trying to create a way for the molecular surface to work with the volume blob feature, but it still comes down to the pores creating the holes. A mechanism to create a feature of only covering the pores could be useful for not only my project but others that may have similar issues. Please let me know what your thoughts are as I would like to contribute to this resolution, but would also need some direction on how to start it. Thank you and I hope to hear from you soon. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883

3 2

Displaying the main chain of residues
by Diksha Parwana 31 Aug '22

31 Aug '22

Hello, I want to display the main chain as well as the side chain of my selected residues. The main chain is only displayed when I use the hide cartoon feature. Is there some way I can see the backbone of my residues without deleting the chain as I don't want to break the continuity? I want to study both backbone and side chain interactions of my residues. Please let me know if there's a way. I'll highly appreciate it. Thanks & regards,

2 1

Help with Zone features
by Binh Nguyen 31 Aug '22

31 Aug '22

Dear ChimeraX developers, Would you please show me how to make this following figure? [cid:01baf593-38aa-4ef0-8392-146a9fb2e78d] I have learned that this is a feature in zone feature and probably solvent accessible surface, but I do not know how to make it. Any hint is much appreciated. Warm regards, B _____________________________________________ Binh A. Nguyen, Ph.D. @ Saelices's Lab Center for Alzheimer’s and Neurodegenerative Diseases Peter O’Donnell Jr. Brain Institute UT Southwestern Medical Center ________________________________ UT Southwestern Medical Center The future of medicine, today.

4 7

Color atoms by kdHydrophobicity
by Daniel Gurnon 30 Aug '22

30 Aug '22

Hi all, I use Chimera mostly for teaching purposes, and while Chimera X is definitely more user friendly for students, there are occasionally things I like from the legacy version that I can't find on a menu in the new program. One such feature is "Render by attribute". While the mlp command can create a lipophilicity surface, when I teach protein folding I like to have students visualize all atoms, with residues colored by kdHydrophobicity. Is there a simple way to implement this? Thanks Dan ____________________________ Daniel Gurnon, Ph. D. Associate Professor of Chemistry and Biochemistry DePauw University Greencastle, IN 46135

4 6

Moving/aligning/ modifying the model
by Dmitry Semchonok 30 Aug '22

30 Aug '22

Dear colleagues, Is there a way I can move(rotate) the chain/residue within a model in ChimeraX? If yes, then how? Thank you in advance. Kind regards, Dmitry

2 1

Zooming into the areas on click
by Dmitry Semchonok 29 Aug '22

29 Aug '22

Dear colleague, For presentation purposes: I would like to show the full map/model structure, then I would like to zoom in on particular areas: area 1, then area 2, then…. (preferably in motion). How is it possible to do in chimeraX? Probably as a movie? How? Thanks in advance! Kind regards, Dmitry

2 1

Can I change the curved cylinder into a straight one?
by 王超(Chao Wang) 28 Aug '22

28 Aug '22

Dear All,After displaying helix in cylinder mode, I found that it is curved by default. I would like to ask whether it can be changed to a straight shape with two ends as fulcrums or other straight way?Thanks,Chao.

3 2

Questions on job status
by Will Grubbe 26 Aug '22

26 Aug '22

Hello, I've submitted a few jobs using ChimeraX and am wondering how to check the status of them. I just need to fill in a few residues in a protein complex with known sequence - where can I find the results when they are done? Thank you for your help, Will

5 7

Imod map values
by HONG ZHAN 26 Aug '22

26 Aug '22

Dear all, It might be not a good question regarding chimeraX. I have a PEET generated averaged map and output of PEET is reversed vs. single particle maps. What is a good function to change the density of PEET output? I used newstack -multadd -1,0 function in imod, however it gave -137 level… Thanks! Hong

2 2

3d-SNFG representation of glycans
by Varga Julia 26 Aug '22

26 Aug '22

Dear All, I am trying to visualize glycans in ChimeraX, however I cannot find the possibility to use either the 3D-SNFG, nor the filled planar representation. Am I overlooking something? Is there a possibility to do this? [image: image.png] Thank you very much! Best regards, Julia Varga

2 1

Job or output file name when running Alphafold in ChimeraX?
by Rayees Mattoo 23 Aug '22

23 Aug '22

Hi, Is there a way to name the AlphaFold run job or the output file in ChimeraX? Best Rayees

3 4

Segment Maps In ChimeraX
by Myers, Jonathan 22 Aug '22

22 Aug '22

Dear ChimeraX User Group, I'm trying to segment a map using an atomic model as a reference. To make my life easier for many of the operations I use in my work, I centered all of my structures to the origin of the session. However, when I want to segment out parts of my density, the original coordinates of the map are used for the various regions. I, therefore, can't use my centered structures as a reference as I had originally planned. I don't know if this is a bug or if this is intentionally programmed, but I am having a difficult time re-aligning the segmentation to my origin-based coordinate system. Is there a better way to do what I am trying to do or am I out of luck? Thank you. Shosholoza, Jonathan Myers

3 3

request for true transparency support in .bild files
by Francois Berenger 22 Aug '22

22 Aug '22

Dear chimera hackers, In the old Chimera (not X), if I put two transparent spheres in a .bild file: one sphere can completely hide the other (e.g. a small one inside of a bigger one). While, if there was true transparency, no sphere should completely hide another. Is this better handled in ChimeraX? I _love_ .bild files, because it is so easy to generate them in order to annotate a 3D molecular system then view all of it (molecules + annotations) in Chimera. https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/bild.html Thanks a lot, F. PS: here is an example problematic .bild file for the old chimera --- .color green .transparency 0.750000 .sphere -0.542700 0.122500 -0.047867 1.500000 .sphere 1.060560 -1.270600 -0.236620 1.500000 .color orange .transparency 0.750000 .sphere 0.611100 -2.324200 -0.346200 1.250000 .sphere 1.108100 2.092000 0.140700 1.250000 .sphere -3.097400 0.651000 0.062700 1.250000 .color grey .transparency 0.750000 .sphere -0.542700 0.122500 -0.047867 1.500000 .sphere 1.060560 -1.270600 -0.236620 1.500000 .sphere -1.453700 2.784800 0.269900 1.500000 .sphere 3.272900 0.026100 -0.134900 1.500000 .sphere -2.354000 -1.959600 -0.245900 1.500000 ---

3 2

Morph map parts transformation in a complex
by HONG ZHAN 22 Aug '22

22 Aug '22

Dear user group, I am trying to do volume morph to transform different parts of a complex into another part of the same complex. Because I did drag and fit each segmented parts, the map positions are no longer the same and I have this error: Map positions are not the same. Is there a way to do the map morph to transform different map parts in the complex? Many thanks! Hong

3 4

Measure volume at multiple threshold levels not function
by Christian Tüting 22 Aug '22

22 Aug '22

Dear ChimeraX-Team, I have an issue with the volume measure tool. I would like to measure the volume at different thresholds. Using the gui mode, I can type the following: volume #1 level 1 measure volume #1 LOG: Enclosed volume for surface (#1.1) = 4.012e+06 volume #1 level 2 measure volume #1 LOG: Enclosed volume for surface (#1.1) = 2.144e+06 So this is functional in principle. But I would like to run this in no gui mode, so the commands are ";" seperated. But, even in gui mode, I got the following: (threshold was set to 1 before executing) volume #1 level 1; measure volume #1 LOG: Enclosed volume for surface (#1.1) = 4.012e+06 volume #1 level 2; measure volume #1 LOG: Enclosed volume for surface (#1.1) = 4.012e+06 So the threshold level is not applied, prior to the measurement of the volume. And this is the same in the no-gui mode. I would like to check the volume at 5 different levels, but I got always the same value when executing: "/usr/libexec/UCSF-ChimeraX-daily/bin/ChimeraX --nogui --cmd 'open cryosparc_P42_J241_002_volume_map_sharp.mrc; volume #1 level 0.5; measure volume #1.1; volume #1 level 0.5; measure volume #1.1; volume #1 level 0.5; measure volume #1.1; volume #1 level 1; measure volume #1.1; volume #1 level 1; measure volume #1.1; volume #1 level 1; measure volume #1.1; volume #1 level 1.5; measure volume #1.1; volume #1 level 1.5; measure volume #1.1; volume #1 level 1.5; measure volume #1.1; volume #1 level 2; measure volume #1.1; volume #1 level 2; measure volume #1.1; volume #1 level 2; measure volume #1.1; volume #1 level 2.5; measure volume #1.1; volume #1 level 2.5; measure volume #1.1; volume #1 level 2.5; measure volume #1.1' --exit" Is there any command, that the threshold level is somehow applied, and the measure volume is executed correctly? The problem is present in UCSF ChimeraX version: 1.4.dev202202240543 and UCSF ChimeraX version: 1.5.dev202207221833 Best Christian

3 4

AlphaFold prediction of complex - results not downloaded
by Erik Werner 22 Aug '22

22 Aug '22

Ladies and Gentlemen, This weekend, I did an AlphaFold prediction run of the human Troponin complex (Troponin C, T and I, UniProt-Ids P63316, P45379, P19429, respectively) via a freshly installed ChimeraX (v 1.4)/Google Colab on macOS Catalina (10.15.7). It completed successfully after 8 hrs (see screenshot below) but I failed to locate the results. According to your tutorial (https://www.youtube.com/watch?v=6lXeCPuTePs and https://www.rbvi.ucsf.edu/chimerax/data/alphafold-dec2021/af_multimer.html) I was expecting the results in a Prediction#-folder within the Downloads folder, but ChimeraX had only saved the UniProt xml files there. Also, the notebook code indicated the download of a "results.zip" folder but that also cannot be found anywhere on the computer. What have I done wrong? Would I have to edit the notebook? Specify a folder, and where? And: can I still recover the results from Google Colab servers? I copied the notebook to my GoogleDrive but was unable to identify a run-id or anything specific to my run. I would really like to get this working as the prediction of complexes is such a fantastic resource! Many thanks for your help, Erik Werner, Berlin /--// //Dr. Erik Werner// //Paulstr. 36// //10557 Berlin// //Germany/

4 3

Re: [chimerax-users] writing names of models as a text file
by Rangarajan, Amith 19 Aug '22

19 Aug '22

Dear Chimerax team, I want to access the names of the models in a individual chimerax session , i am not able to find a way to write them out as a txt file or to the log . please help me find a way to do this. thanks again for all your help, best amith

2 1

Sym #1 command not executing
by John O'Brien 18 Aug '22

18 Aug '22

Hello, I am a new user to ChimeraX, and was doing the examples in the Quick Start Guide as practice. While following the Atomic Structure Commands, the "sym #1" command did not appear to produce the full table of symmetries, as described in the guide. Could you please help me with this? I have attached a screenshot of what I see to this email, hopefully that helps. Best, John O'Brien

2 1

Re: [chimerax-users] Question about Coulombic scale bar in ChimeraX
by Elaine Meng 18 Aug '22

18 Aug '22

Hi Guipeun, This is the usual situation: The Color Key is not saying that -10 to +10 are the entire range in your structure, it is just showing how the color changes between -10 and +10. You would not change the values on the color key unless you also change the coloring. Any areas of the surface that have values beyond the range just get the same color as that end of the Color Key. I.e., all surface points with values below -10 (all the way down to the minimum for your surface -13.11) are the pure red shown at one end of the Color Key, and all surface points with values above 10 (up to the maximum for your surface +21) are the pure blue color shown at the other end. In between -10 and +10 the color gradually changes, and showing that change is the purpose of the Color Key. The tutorial uses "coulombic" with the default coloring, and the "key true" option in that command shows the values for that default coloring which are red for -10, white for 0, and blue for 10. <https://www.rbvi.ucsf.edu/chimerax/docs/user/tutorials/binding-sites.html#k…> If you used different value/color settings in the command, then the key would appear with those different settings. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco P.S. it is recommended to send questions to chimerax-users(a)cgl.ucsf.edu (CC'd here) unless you are including data that needs to remain private > On Aug 18, 2022, at 12:14 PM, Guipeun Kang <Guipeun.Kang(a)UTSouthwestern.edu> wrote: > > Dear Dr. Elaine Meng, > > My name is Guipeun Kang, a postdoctoral researcher in Dr. Ryan Hibbs at UT Southwestern medical center. > > I have a silly question about scale bar of Coulombic surface. > > I displayed Coulombic potential of 3eeb, which is an example on ChimeraX tutorial page. > https://www.rbvi.ucsf.edu/chimerax/features.html > > In the Log, Coulombic values are minimum -13.11 and maximum 20.86 for chain A, but the scale bar is ranged from -10 to 10 when I add color key as shown in the instructions. > https://www.rbvi.ucsf.edu/chimerax/docs/user/tutorials/binding-sites.html#k… > > My question is: > When I type command "coulombic protein key true", the range of Coulombic surface of 3eeb is automatically reflected from -10 to 10? Or, should I manually change the scale bar range from -13 to 21 as shown in Log? > > I'm attaching a screenshot of ChimeraX Log and Color Key panel related to my question. > > I really appreciate your help, > Guipeun > > <image.png> > > UT Southwestern > Medical Center > The future of medicine, today.

1 0

How to get back to original view after running resfit
by Rayees Mattoo 17 Aug '22

17 Aug '22

Hi, I am using resfit command. Is there a command or way to go back to the original view? Best, Rayees

2 4

Rotate image on screen by 6 degrees?
by Robert Stroud 15 Aug '22

15 Aug '22

Is there a command that would rotate the image on screen (model and em map) by 6 degrees around the y axis? Im trying to make crossed eye stereo image for a paper, so I can then put the two images together in illustrator - as I see it Chimerax does not do crossed eye stereo, - and in stereo mode the center of rotation is not in the center of the image for me, so that the half images appear windowed differently on left and right? Thank you Robert Stroud stroud(a)msg.ucsf.edu <mailto:stroud@msg.ucsf.edu> 415 987 7535

2 2

command question
by Kwangjun Lee 15 Aug '22

15 Aug '22

Hello, How can I adjust the position of the distance label? I figured out how to adjust the label for the residues. Thanks!

2 1

Alternative locations
by Michael Bruist 15 Aug '22

15 Aug '22

In a demonstration page for students, I wish to show how the presence of the 2’OH on a ribonucleotide creates a clash at the active site of DNA polymerase. We are also trying to see if 2’OH’s create clashes within the primer. I have created a PDB file with deoxyribose as alternative location A and ribose as alternative location B. This works in original Chimera, but I am not getting it to work in ChimeraX. I am not able to specify the alternative atoms by their A and B designations. I do not see alternative locations in the hierarchy under target specification in the documentation. My PDB file is attached. Residues 106-113 have alternate locations included. The command “altlocs change A :113" does not seem to change anything, nor does changing the selection buttons in the Altexplorer. Mike Bruist mbruist(a)sju.edu

2 1

docked UI
by Pranav Shah 13 Aug '22

13 Aug '22

Hi Team, Is there a way to make sure that some UI elements (eg. the chimerax python console) that I have enabled by calling from a custom startup script are pinned into the main window instead of appearing as floating windows? 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 1

ISOLDE download
by Jason Mears 12 Aug '22

12 Aug '22

I am trying to download the ISOLDE bundle for my ChimeraX software. I have been unsuccessful thus far. The download starts, but it never completes the download. I have tried a number of times and logged in using my university credentials thinking that this might help. Nothing yet. I am running OS Monterrey (v 12.5). Any advice is appreciated. Thanks. - Jason Mears -- Associate Professor of Pharmacology Graduate Program Director, Pharmacology Center for Mitochondrial Diseases Case Western Reserve Univ SOM 216-368-3348 jason.mears(a)case.edu <mears.jason(a)case.edu>

2 2

Drag select blanks view window
by Daniel Asarnow 09 Aug '22

09 Aug '22

In ChimeraX 1.3 and now 1.4 releases, I have an issue where control-click dragging to select causes the 3D viewer frame to black out. Everything else functions normally, including the select itself, although it is very difficult to use since the structure can't be seen. The select box *is* visible, but it's magenta instead of green. Afterwards things go back to normal if something was box selected, but if nothing was boxed then the 3D viewer remains blacked out until an interaction like moving the models/camera takes place. I'm on a 2021 M1 MacBook Pro with macOS 12.4. I was wondering if others have experienced this and if it's an M1 issue as this is the only machine I've seen exhibit the problem. Best, -da

3 2

Distance between two residues
by Kwangjun Lee 07 Aug '22

07 Aug '22

Hello, Do you have a command that measures the distance between two residues? For example, I have a dimer model, and I want to measure the distance between /A:100 and /B:200 Thanks! Kwangjun Lee Ph.D. Candidate Department of Biomedical Sciences Florida State University College of Medicine 1115 W. Call Street Tallahassee, FL 32306 Tel: (850) 491-6985 Email: kwangjun.lee(a)med.fsu.edu<mailto:hyojeong.yong@med.fsu.edu>

2 1

maps not on same grid in new ChimeraX?
by Moritz, Michelle 05 Aug '22

05 Aug '22

Hello, I recently updated my ChimeraX to version1.4(2022-06-03). It seems that now when I open cryoEM maps they are not always opening on the same grid, although they have the same box and pixel size. As I recall, in previous versions of Chimera, maps with the same box and pixel size would open in a coordinated, overlapping fashion, and they would move together when manipulated. Is there a preference that I need to set in the latest version in order for this to happen? Thanks for your help, Michelle

4 8

Find Residues From Specified Residue Numbers Help
by Myers, Jonathan 05 Aug '22

05 Aug '22

Dear ChimeraX Users, I'm learning how to use the Python API and I found the set of ChimeraX recipes and am trying to use the code featured on the "Find Residues From Specified Residue Numbers" page. I've run into the following issue: NameError: name 'structure' is not defined. I'm not sure what I should be using as an input for the "structure.residues" argument so I have not changed that input. What "structure" should I be specifying? Any help would be greatly appreciated. Shosholoza, Jonathan Myers

2 1

Color by Chemical Shift Perturbations
by Nadun Chanaka Karunatilleke R Wasala Mudiyanselage Vihare 05 Aug '22

05 Aug '22

Hi admin, I am trying to color the protein surface based on the chemical shift perturbations. As mentioned in the example published on March 15th, 2021, I was able to color the surface. However, I needed to add 6 levels, and I failed to do so. It was possible to define the levels and colors in chimera but I failed to do so in chimerax. Is there a way to solve this? Thank you Nadun Nadun Karunatilleke Ph.D. Candidate Dr. James Choy's Lab Department of Biochemistry Schulich School of Medicine & Dentistry Western University London, Ontario, Canada N6A 5C1

2 2

Use different distances for several marker sets
by SHIQING LIAO 04 Aug '22

04 Aug '22

Dear community, I'm wondering if there is any way for me to color a volume density with different distances from several marker sets. Thank you for your help! Best, Shiqing

3 2

Time-efficient python code for obtaining coordinates of atoms
by Shubham Devesh Ramgoolam 03 Aug '22

03 Aug '22

Hi all, I hope you are doing well. I am looking for a time-efficient way of obtaining the coordinates of specified residues. I cannot use the command getcrd as I need these coordinates in a python script for defining geometric objects (getcrd prints the output to the log). My attempt at this consisted of selecting all of the specified residues via run(session, ‘sel ...’), accessing that selection using selected_residues(session), and then, extracting the coordinates using .atoms.coords. The issue here is that run(session, ‘sel ...’) slows down if there are lots of specified residues. I tried bypassing the command ‘sel’ by first importing AtomSpecArg from chimerax.core.commands.atomspec and then using AtomSpecArg.parse('my residue_ID', session)[0].evaluate(session).atoms[0]. However, this is even slower. Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

3 4

Error message
by Kwangjun Lee 02 Aug '22

02 Aug '22

Hello, I was trying to find residues within the dimerization interface. I have watched the video https://www.youtube.com/watch?v=TMcjEecFHaI&t=17s [https://i.ytimg.com/vi/TMcjEecFHaI/maxresdefault.jpg]<https://www.youtube.com/watch?v=TMcjEecFHaI&t=17s> Evaluating AlphaFold protein-protein binding with ChimeraX<https://www.youtube.com/watch?v=TMcjEecFHaI&t=17s> We show how to display AlphaFold predicted aligned error for residues at the binding interface between two proteins, encapsulin and ferritin, using ChimeraX.... www.youtube.com and follow the instructions but I got an error message and it seems others have the same issue with me. Is it a bug or did I do something wrong?? Thanks! Kwangjun Lee Ph.D. Candidate Department of Biomedical Sciences Florida State University College of Medicine 1115 W. Call Street Tallahassee, FL 32306 Tel: (850) 491-6985 Email: kwangjun.lee(a)med.fsu.edu<mailto:hyojeong.yong@med.fsu.edu>

2 1

ChimeraX change chain IDs tool not available
by Rish, Anthony 02 Aug '22

02 Aug '22

Hello, I created a protein model with 9 separate chains and fit it to my experimental cryo-EM map. However, once I saved the new model, relative to the map, the chains were renamed to 1.1/A, 1.2/A… 1.9/A. This is no good since all chains now are labeled as A in the PDB file and programs like PyMol can’t tell the difference between the chains. I checked the ChimeraX user guide and there is supposed to be a tool for this exact problem called change chain IDs under the Tools->Structure Editing tabs, using the command changechains, but the tool is nowhere to be found. I’m running the current build of ChimeraX as of 8/2/22. How can I change the chain IDs of my model? Thanks, Anthony

2 1

Sorting the required molecules in cvc file
by Dmitry Semchonok 02 Aug '22

02 Aug '22

Dear colleagues, I would like to find out about the possibilities. I have a model that contains apart from the other data, the pigment molecules – chlorophylls, carotenoids etc. Is there a way sort certain types of molecules in a *.cvc file by chimeraX so that the following information will be shown? Mol,Label,Element,X,Y,Z CHL,n 606,NC,267.342,151.989,253.363 CHL,n 606,MG,266.202,151.941,255.073 CHL,n 607,NB,275.512,153.952,252.428 CLA,n 610,MG,273.005,139.807,270.918 CLA,n 611,NB,288.916,127.885,266.725 Thank you! Kind regards, Dmitry

2 1

Superposing protein structures
by Alicia Gardiol 01 Aug '22

01 Aug '22

We have experimental protein structures in PDB, and Alpha Fold predicted structures. Which is the best software to superpose these structures using a MAC computer. - Two different predicted proteins (predicted 1 to predicted 2) and - Same protein predicted and experimental (predicted 1 to experimental 1) Thank you and best wishes. Alicia Gardiol, PhD

2 2

Re: [chimerax-users] Model panel for multi-state objects of dimeric protein
by Elaine Meng 01 Aug '22

01 Aug '22

Hi Enrico, I haven't figured out why this doesn't work on your example (omitted since mailing to the list): close #1 & ~ #1.5 However, this works: delete #1 & ~ #1.5 Also if you didn't have other models (#2 etc.) that you were trying to keep you could just use delete ~#1.5 I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Aug 1, 2022, at 6:39 AM, Enrico Martinez <jmsstarlight(a)gmail.com> wrote: > > Hello Elaine, > I just faced the same problem that has been indicated in this topic > Thi time I am dealing with the monomeric multi-model complex obtained > from docking. > Here is the example of a pdb file consisted of 80+ docking poses. To > keep only the 1.5 sub-modeli've tried to use > close #1 & ~ #1.5 > but this produced nothing, while for other pdbs it works fine. Could > you tell me what's wrong with it? > Many thanks in advance > Cheers > Enrico

2 1

Reduce figure size for export for publication
by Fossati, Andrea 01 Aug '22

01 Aug '22

Hi, How to best export figure at high-ish resolution to then add it to an already made illustrator panel? After some googling seems vector-based export is not possible so what is the recommended format and which resolution is best for 3x3 inch illustrator panel? At the moment I am exporting as TIFF with transparent background and size 5000 and supersampled 4 times to keep high res but the file has like 15Mb per structure which is not feasible/handy to modify. What is the suggested solution for paper figures? Best, Andrea Fossati, Ph.D Krogan Lab

2 1

How to estimate 2dlabels fading?
by Edoardo D Imprima 01 Aug '22

01 Aug '22

Hi, Could you please explain more how the frames option works when changing 2dlabels? Let’s say I have 100 frames and I wish to have an arrow to appear at frame 10 for 5 frames? Many thanks in advance, Edoardo ------------------------------------------------------ Dr. Edoardo D'Imprima Postdoctoral fellow Structural and Computational Biology Unit EMBL Heidelberg - Mahamid Group Meyerhofstraße 1 69117 Heidelberg Germany Phone: +49 6221 387-8531

2 5

Side view in command line
by HONG ZHAN 31 Jul '22

31 Jul '22

Hi all, I would like to setup a movie sequence using cxc file. It is very useful to setup in the UI window, however, any tricks could I use to set the clip plane in the command line to generate a view as in the attached picture? So that I can run my cxc file together with other actions? Many thanks! Hong [cid:12317B70-9FE5-4C25-933C-E56EF2888E9D]

2 2

ChimeraX on Mac
by Lisa Käshammer 30 Jul '22

30 Jul '22

Dear developers, I have problems to get chimeraX to work on my computer. It had a previous version installed (1.1) which did not work anymore. So I removed that version and installed the newest version, however, it does not open. There is no error message so I am a bit lost at what I can do to resolve this issue. The macOS is 10.15.7. Thank you very much in advance. Best, Lisa

3 2

command inquary
by Kwangjun Lee 29 Jul '22

29 Jul '22

Hello, Do you have any command that displays a selected region only? For example, I have a protein structure AA1 to AA300. I only want to display AA100 to AA200. Thanks!

2 1

Re-scaling maps
by Nebojsa Bogdanovic 29 Jul '22

29 Jul '22

Hello, I have two maps. One from cryosparc @ 1.06 A/pix and another EM-gan sharpened map @ 1.0 A/pix. They are different in size upon visual inspection in chimeraX so I tried relion_image_handler --i cryosparc.mrc --angpix 1.0 --rescale_angpix 1.06 --o cryosparc-rescaled.mrc however, the resulting map is still smaller than the original input. I also tried to rescale in this way to several different angpix values but maps are still not the same. Is there any command in chimeraX or chimera to play with pix sizes to find the right one? Thank You and regards, Nebojša Bogdanović, Ph.D Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University

4 3

Application to enter the chimeraX user's group
by Xiaofeng CHU 28 Jul '22

28 Jul '22

Dear chimeraX team Sorry for the interruption. My name's Xiaofeng Chu, the phd candidate in Misha Kudryashev's group working on cryoET and structural biology. Could you please help me to enter the group of chimeraX users? So I can raise some questions about how to use it. Thank you very much in advance! And have a nice day. Best regards Xiaofeng -- Xiaofeng Chu (he/him) Ph.D. candidate in M. Kudryashev's research group, Max Delbrück Center for Molecular Medicine in the Helmholtz Association 13125 Berlin, Germany

2 2

Re: [chimerax-users] Assembling 2 proteins
by Elaine Meng 27 Jul '22

27 Jul '22

Hi Tata Santosh Rama Bhadra Rao, I already gave my suggestions in the previous message, so there is not really anything else I can do to teach you. Since you didn't give the details of all the steps that you tried and which step(s) gave results you didn't like, I can't tell you how to do it differently. My only idea is to go back to what I already suggested: you could use Matchmaker if you already had a pentamer, which you show in the bottom figures. So, following the instructions in my first reply, maybe you can take the chains shown in the top figures and match them onto the chains in the bottom figures to make the pentamer. However, that will only work if the proteins are very similar. If you did it already and it gave the bad result, maybe these proteins are not similar enough to use that approach. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 30, 2022, at 9:22 PM, SANTOSH RAMA BHADRA RAO TATA <19807877(a)students.latrobe.edu.au> wrote: > > Hi Elaine, > > I tried doing and it came out like this. Final 2 figures are homomeric pentamers. First 2 are heteromers with 3A subunits (A, B, D chains) and 2D (C, E chains) subunits. Could you please help me or teach me assembling them properly. > > Thanking you, > > With best wishes, > Tata Santosh Rama Bhadra Rao, > PhD Scholar, > C/O Prof Helen Irving, > La Trobe university, > Bendigo, Vic-3550, > Australia. > Email: 19807877(a)students.latrobe.edu.au; > S.Tata(a)latrobe.edu.au > Phone: 0499263974 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Sent: Wednesday, 25 May 2022 2:08 AM > To: SANTOSH RAMA BHADRA RAO TATA <19807877(a)students.latrobe.edu.au> > Cc: chimerax-users(a)cgl.ucsf.edu <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] Assembling 2 proteins > > Hello Tata Santosh Rama Bhadra Rao, > It all depends on what information you have already. If you don't know how the pentamer is supposed to look (how the proteins fit together), then there may not be enough information: ChimeraX is not going to predict the pentamer structure for you. > > You said "5 different proteins" which I interpret to mean they are not 5 copies of the same thing, that it is a heteropentamer and not a homopentamer. If they were 5 copies of the same thing (homopentamer), then you might be able to use the "sym" command to build it from one copy, if the input file contains symmetry matrices in the header, or you know the symmetry and can specify it separately: > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/sym.html> > > Otherwise: > You would only use Matchmaker if you also have an already-known structure of a similar pentamer. Then you would open the structure of that pentamer, open the structures of your five proteins (if the same one is multiple copies in the pentamer, you would open it multiple times), and then match each one of them to the similar subunit of the known pentamer. In other words, you would open 6 different PDB files and then use Matchmaker 5 times, once to match each of your proteins to the corresponding subunit of the pentamer. > > Just start Matchmaker (menu: Tools... Structure Comparison... Matchmaker) and in that dialog's Chain Pairing, choose "Specific chain(s) in reference structure with specific chain(s) in match structure". Choose one of your protein chains as the match structure and choose the corresponding chain in the known pentamer as the reference. Apply. Repeat with your second protein chain, etc. > > Here is the Matchmaker help with detailed explanations of all the options: > <https://rbvi.ucsf.edu/chimerax/docs/user/tools/matchmaker.html#top> > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > > > On May 23, 2022, at 9:49 PM, SANTOSH RAMA BHADRA RAO TATA via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > > > Hi, > > > > I would like to create a pentamer, how can I assemble 5 different proteins subunits into a pentamer. I was trying to use matchmaker but I couldn't. can you please help me with some video how to get in use it or if there is any other way to use the software and create pentamer please let me know. > > > > Thanking you, > > > > With best wishes, > > Tata Santosh Rama Bhadra Rao, > > PhD Scholar, > > C/O Prof Helen Irving, > > La Trobe university, > > Bendigo, Vic-3550, > > Australia. > > Email: 19807877(a)students.latrobe.edu.au; > > S.Tata(a)latrobe.edu.au > > Phone: 0499263974

2 4

FitMap/FitList scripting
by Christian Tüting 27 Jul '22

27 Jul '22

Dear ChimeraX DevTeam, I am currently working on a project which requires fitting a single model multiple times in a map. This is easy doable with the global search parameter, and if n is big enough, all correct locations are found. My collegue Ioannis wrote you a couple of weeks ago to implement a copy function to the fitlist, but this includes only the statistics, but not the translation information of each model. This is only possible by clicking the button "Place Copy", which creates a copy of the model and applies the translation to this model. In the log, there is only the best model with the translation matrix, but if my map does have multiple correct locations, I'm missing this information. I extended the fitmap function in fitcmd.py, so it writes this to a file to the current location called fitmap.txt. This file contains all the statistics and the rotation/translation information. This might be handy for some users. Here is the code: f = open("fitmap.txt", "w") if len(flist) == 0: f.write("No fit found") else: for i, f0 in enumerate(flist): msg = f0.fit_message() f.write(f"Fit #{i+1}\n" + msg + "\n") f.close() Maybe you can include an option "to_text" (which is false by default), to actually add this functionality. Best Christian

2 3

renumber command is unknown
by Kwangjun Lee 27 Jul '22

27 Jul '22

Hello, I am a new user of ChimeraX. I have tried to renumber AA but renumber is an unknown command. Is there any way that I renumber? For example, my current model starts C 1, I want to renumber it to C 20. Thanks for developing a great software.

2 2

Fw: Cofactor Morph
by Colin Levy 27 Jul '22

27 Jul '22

Dr. Colin Levy c.levy(a)manchester.ac.uk Senior Technical Specialist (XRD) Manchester Institute of Biotechnology, Faculty of Science & Engineering Tel: +44 (0) 161 306 5168 The University of Manchester [cid:7fc572c6-1ad9-414b-9ab5-b520385d1c2d] ________________________________ From: Colin Levy Sent: 27 July 2022 12:58 To: chimerax-users(a)cgl.ucsf.edu Subject: Cofactor Morph Hello, I am new to Chimera X but looking to generate a morph between 4 states of my protein. The protein morph was very simple to achieve but I have been unable to figure out how to include the cofactor in my morph. The cofactor undergoes important rearrangements during the catalysis which I would like to capture in the movie. Thanks in advance, Colin Dr. Colin Levy c.levy(a)manchester.ac.uk Senior Technical Specialist (XRD) Manchester Institute of Biotechnology, Faculty of Science & Engineering Tel: +44 (0) 161 306 5168 The University of Manchester [cid:736ce72a-e048-40a9-88c8-978c7e7ced3b]

2 1

movie recording while changing threshold level
by Elaine Meng 26 Jul '22

26 Jul '22

Hi Dmitry, You could do it using "perframe" with an embedded "volume level" command in your movie script. For example, the following gradually changes map #2 contour level from 2.5 to 0.5 over 50 image update frames: perframe "volume #2 level $1" range 2.5,0.5 frames 50 See the "perframe" help for details: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/perframe.html <https://rbvi.ucsf.edu/chimerax/docs/user/commands/perframe.html>> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > > From: Dmitry Semchonok <semchonok(a)gmail.com> > Date: July 26, 2022 at 8:17:36 AM PDT > > Thank you very much for your tips. > Works as a charm. > How 1 more question if you please - > Is it possible to record a movie while your 3D map constantly changing its threshold volume level (from low to high - which is possible to set) ? > If yes, how? > Thank you in advance. > Sincerely, > Dmitry > >> >> Although it would still be nice to have a separate option, currently >> ndependent rotation can be scripted by using separate turn (or roll) >> commands as in this example from Tom Goddard: >> >> You can use the "model" and "center" options of the turn command to rotate >> each model about their own center. For example, rotating 2 models in 1 >> degree steps around the y axis for a total of 360 degrees >> >> movie record >> turn y 1 360 model #1 center #1 >> turn y 1 360 model #2 center #2 >> wait 360 >> movie encode side-by-side-spin.mp4 >> >> In this example the two models rotate at the same time. The turn command >> like other commands that create a motion returns immediately before any >> motion is done to allow you to start simultaneous motions. Then you use >> the "wait 360" command to wait until 360 frames have been rendered, then >> the .mp4 movie file is made. >>

1 0

Adding H atoms
by Daniel VillanuevaAvalos 25 Jul '22

25 Jul '22

Hello, I am adding hydrogen atoms by entering addh#1 to the command line, and it works but when I export the pdb and import it into houdini, things are messed up. Sometimes it just doesn't show up and other times, just part of the structure shows up. Am I missing something? Thank you, Daniel.

3 4

Re: [chimerax-users] Colab Modelled, but no PDB
by Tom Goddard 25 Jul '22

25 Jul '22

Hi Anthony, Predicting a dimer where the monomer is 1182 residues, so a total of 2364 residues is guaranteed to run out of memory on Colab or Colab Pro -- the GPUs they offer don't have enough memory (at most 16 GB). The web page on AlphaFold performance test cases shows that only an Nvidia A40 with 48 Gbytes of memory handles over 2100 residues. That web page gives results for running AlphaFold via ChimeraX on Colab, but also running AlphaFold installed on our machines at UCSF with either an A40 GPU or an RTX 3090 GPU (24 GB memory). The "no templates" means structure templates were not used when running on our UCSF machines. Tom > On Jul 24, 2022, at 1:35 AM, Anthony Morgan <anthony.morgan(a)pharm.ox.ac.uk> wrote: > > Dear Tom, > > Thanks so very much, this is low-hanging fruit for you, but invaluable for me as I am a newbie. Really appreciate it. The Test link is really illuminating too thank you. > > I had wanted to try a dimer of 1182 residues each, but I am doubting that this is going to work, even with the paid service. Agreed? > On the test page, one of the runs is annotated as “no templates”. I cannot see how you can add templates to the Alphafold panel. I only see Energy Minimization under Options. Am I missing something? > > I’ve now got the pdb of the one model, thank you. It’s obvious once it’s pointed out, but I couldn’t see the wood for the trees. > > Really appreciate your time. > > Kind regards, > > Anthony > > >> On 24 Jul 2022, at 00:37, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Anthony, >> >> AlphaFold predictions on Google Colab of 1200 amino acids often fail as you can see from test cases on this web page >> >> https://www.rbvi.ucsf.edu/chimerax/data/alphafold-jan2022/afspeed.html <https://www.rbvi.ucsf.edu/chimerax/data/alphafold-jan2022/afspeed.html> >> >> With free Google Colab you often get a very old Nvidia K80 GPU with 12 Gbytes of memory. With Colab Pro ($10/month) I usually get an Nvidia P100 GPU with 16 Gbytes of memory which can handle slightly bigger proteins. You can check what GPU you got by pressing the "+ Code" button on the Google Colab window, then entering the command "!nvidia-smi" and pressing the play button, which gives output like this >> >> Sat Jul >> 23 23:28:55 2022 +-----------------------------------------------------------------------------+ | NVIDIA-SMI 460.32.03 Driver Version: 460.32.03 CUDA Version: 11.2 | |-------------------------------+----------------------+----------------------+ | GPU Name >> Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |===============================+======================+======================| | 0 Tesla P100-PCIE... Off | 00000000:00:04.0 >> Off | 0 | | N/A 38C P0 34W / 250W | 16259MiB / 16280MiB | 0% Default | | | | N/A | +-------------------------------+----------------------+----------------------+ >> >> >> To download a completed model after an AlphaFold error (typically out of memory), click on Files in the Google Colab window, then click on the predicted structure, "af1182_unrelaxed_model_1.pdb" in your image, and click the "..." to the right of the file and choose Download from the menu that appears. The file will then appear on your local computer in >> >> ~/Downloads/ChimeraX/AlphaFold/prediction_1 >> >> I'll see if I can add to the ChimeraX ColabFold output the GPU and also make it automatically download partial results in case an error occurs. >> >> Tom >> >> >>> On Jul 23, 2022, at 4:41 AM, Anthony Morgan via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>> >>> Dear All, >>> >>> I’m new to Chimera X and to Colab Alphafold (AF), hope you can help please. >>> >>> I’m running Chimera X 1.4 on a Macbook Air. >>> I want the predicted structure of a fairly large protein (1182 residues). >>> When I first ran Colabfold_predict, it terminated after 90 min (RAM issue). >>> I re-ran the same sequence *without * Energy Minimization. >>> After 20 mins, it successfully returned the first model (see attached), but ran into RAM issues again. >>> >>> Two questions: >>> >>> There is no ‘Prediction’ folder in my Downloads, so how can I download the *.pdb file of model #1 that it clearly has generated? >>> If I cannot do this, will an upgrade to Colab Pro solve this issue for this size of protein? >>> >>> Thanks for advice. >>> >>> Kind regards, >>> >>> Anthony >>> >>> <Screen Shot 2022-07-23 at 12.17.14.png> >>> >>> >>> >>> >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>> Manage subscription: >>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >> >

3 2

Movie recording
by Dmitry Semchonok 25 Jul '22

25 Jul '22

Dear colleagues, I have several maps and models that I would like to spin around independently at once and record as a movie. How to do that? Thank you in advance. Kind regards, Dmitry

3 2

Question about commands similar to openModel in Chimera
by Thu Nguyen 25 Jul '22

25 Jul '22

Good morning, I am editing a python script that previously used the command chimera.openModels.list(modelTypes=[chimera.Molecule])to return a list of open molecules. Do we have a similar command in ChimeraX or is there any other way to get a list of protein chains in ChimeraX? Thank you very much. Best regards, Thu

2 1

Colab Modelled, but no PDB
by Anthony Morgan 23 Jul '22

23 Jul '22

Dear All, I’m new to Chimera X and to Colab Alphafold (AF), hope you can help please. * I’m running Chimera X 1.4 on a Macbook Air. * I want the predicted structure of a fairly large protein (1182 residues). * When I first ran Colabfold_predict, it terminated after 90 min (RAM issue). * I re-ran the same sequence *without * Energy Minimization. * After 20 mins, it successfully returned the first model (see attached), but ran into RAM issues again. Two questions: * There is no ‘Prediction’ folder in my Downloads, so how can I download the *.pdb file of model #1 that it clearly has generated? * If I cannot do this, will an upgrade to Colab Pro solve this issue for this size of protein? Thanks for advice. Kind regards, Anthony [cid:8B6C8DAE-A4C3-4F95-8B26-037B6B318679]

2 1

Chimera X Runs But does Not Install
by Anthony Morgan 23 Jul '22

23 Jul '22

Dear All, I’m new to Chimera X, so I am probably doing something wrong. Hope you can help please. I have ‘installed' either v1.3 and, more recently, 1.4 on my Macbook Air (under OSX 10.15.5; 1.1GHz processor, Intel Iris Plus Graphics 1536 MB). * Whilst I can run Chimera X fine (the first time after ‘installing'), it doesn’t appear to be installed locally on my laptop (that I can find). * If I close the App and try and reopen in, it’s not local, and I have to run the Install .dmg every time I want to ‘run’ it, which takes an age. * Under Security > Privacy, Chimera has Full Disk Access. Is this normal behaviour? Thanks for any advice. Regards, Anthony

2 2

Model panel for multi-state objects of dimeric protein
by Enrico Martinez 22 Jul '22

22 Jul '22

Dear ChimeraX users! I am working on the visualization of protein-ligand interactions obtained from docking. In the ChimeraX session I have a loaded session with 88 docking poses (consisting of each frame receptor and ligand) corresponded to the separate objects (1.1 .. to 1.88) >From this ensemble I need to keep only the X object from these multiple states. I have tried to use the following command: close #1 & ~ #1.x which works perfectly for the monomeric protein. But when I am dealing with the analysis of the dimer (with A and B chains) it does not work. Only close #1 still can be used to close ALL objects. Which command could be used to keep the selected state from the ensemble for both monomer and dimer in the same way? Many thanks in advance Cheers Enrico

2 1

Match/Matchmaker multiple segments of two protein sequences
by Gong, Zhen 21 Jul '22

21 Jul '22

Dear Chimerax developers and users, I am wondering if chimerax is able to do match/matchmaker multiple segments of two protein sequences, something like: match #1:3-13, 23-70, 72-81, 86-101 to #2:7-17, 18-66, 67-76, 77-92 cutoffDistance 3 showAlignment true Maybe it can but I did not put the command in correct format. Please help. A related question would be that the default alignment algorithm in chimerax (Needleman-Wunsch or Smith-Waterman) did not do a good job when the two proteins share high structural similarities with low sequence identity. I would like to do the manual sequence alignment, save the alignment as .aln file and use that for matchmaker, iterate with cutoff and get final rmsd of aligned atoms. Is it possible to execute such procedures in chimerax? Many thanks in advance for any helpful suggestion and discussion! Best regards, Zhen

2 3

Difficulties running ChimeraX
by Douglas Marr 21 Jul '22

21 Jul '22

Hey everyone, I've recently updated my laboratory's computer to run linux and ubuntu 22.04. Afterwards, I installed chimeraX for that distribution of ubuntu, but whenever I try to run it, the chimeraX will open, but will be completely frozen. Nothing can be clicked on, nor can the protein structure be rotated. After a few seconds, the computer reports that ChimeraX has stopped and gives me the choice to either wait or force quit. I've tried waiting a very long time, but it always remains frozen, so I think there must be something wrong with my install. Do you guys have any advice on how to fix it? Best, Douglas Marr

2 2

Combining 2 cryo-em maps in one
by Dmitry Semchonok 20 Jul '22

20 Jul '22

Dear colleagues, What are the ways to combine 2(or more) 3D Cryo-em maps in one? Thank you Sincerely, Dmitry

2 1

measure volume using radii
by Noriega, Heather 19 Jul '22

19 Jul '22

Hello Elaine, I hope this email finds you well. I have a couple of questions for you. I have been working on the measurement of enclosed volumes, these are the commands I have been using: molmap #1 12 volume level 0.07 "blob" surface splitbycolor #2.1 view position #3 sameAs #2 measure volume #3.2 I am curious if there is a command to change the map radius to: outer radium: 145 ave radium: 141 inner radium:84 Or if you are aware of a map that already has these coordinates? Lastly, for the volume level is there a default level that maybe is recommended once these radii are in place? The 0.07 level seems to render lower inner volumes (i.e. 2.348 x 10^6) compared to the one below for example. I am going to attach one of my PDB files if you need it. The inner volume calculation through the review is 2.48 x 10^6 cubic angstroms, just as a reference for this file. Thanks so much, and hope to hear soon. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883 AAV_3B_VP3_only.pdb <https://drive.google.com/file/d/12YVgV54awWkEqZe3UWIgUFMhCuWoYl4N/view?usp=…>

2 4

Align command; designating the positions to align
by McClean, Phillip 18 Jul '22

18 Jul '22

Hi, I have been trying to properly code the align command. I would like to use the command to determine the RMSD value between corresponding sections of two highly homologous proteins. Here are the details: Model 1 is to be aligned to Model 2; each model only has one chain Model 1 positions (residues=amino acids) 11-323 Model 2 positions ( residues=amino acids) 24-336 When I pair each of the amino acids that are being aligned, everyone of the pairs has the same number of atoms. Here is what I thought would work: align #1:11-323 to_atoms #2:24-336 Here is the error message: Unequal number of atoms to pair, 2483 to 2371 I am still trying to understand the nomenclature for understanding residues and atoms. Thanks for any help you can provide. Phil McClean

3 6

showing detergent around the protein
by Dmitry A. Semchonok 18 Jul '22

18 Jul '22

2 4

ChimeraX 1.4 frozen on RHEL 8.6 and 9.0
by Steven Chou 17 Jul '22

17 Jul '22

Dear ChimeraX developers, I installed ChimeraX 1.4 (both stable release and daily built) on RHEL 8.6 and 9.0. I installed all the ChimeraX 1.4 dependencies using "yum install" from RHEL installation USB. After the installation, I was able to start the GUI, but unable to click any button on the GUI, therefore, I was unable to report the bug from the GUI either. I also tried ChimeraX 1.3 stable release on RHEL 8.6, and everything was normal. Steven -- Steven Chou

3 4

ChimeraX/1.3 could not start in CentOS 7
by Long Gui 15 Jul '22

15 Jul '22

Dear ChimeraX developers, I am installing the ChimeraX/1.3 in one of our GPU workstation (CentOS Linux 7). The installation processed well but after I tried to start the chimerax program, it showed: QFactoryLoader::QFactoryLoader() checking directory path "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms" ... QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqeglfs.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqeglfs.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "eglfs" ] }, "archreq": 0, "className": "QEglFSIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("eglfs") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqlinuxfb.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqlinuxfb.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "linuxfb" ] }, "archreq": 0, "className": "QLinuxFbIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("linuxfb") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimal.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimal.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "minimal" ] }, "archreq": 0, "className": "QMinimalIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("minimal") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimalegl.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqminimalegl.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "minimalegl" ] }, "archreq": 0, "className": "QMinimalEglIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("minimalegl") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqoffscreen.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqoffscreen.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "offscreen" ] }, "archreq": 0, "className": "QOffscreenIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("offscreen") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqvnc.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqvnc.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "vnc" ] }, "archreq": 0, "className": "QVncIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("vnc") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-egl.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-egl.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland-egl" ] }, "archreq": 0, "className": "QWaylandEglPlatformIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland-egl") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-generic.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-generic.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland" ] }, "archreq": 0, "className": "QWaylandIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-egl.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-egl.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland-xcomposite-egl" ] }, "archreq": 0, "className": "QWaylandXCompositeEglPlatformIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland-xcomposite-egl") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-glx.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqwayland-xcomposite-glx.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "wayland-xcomposite-glx" ] }, "archreq": 0, "className": "QWaylandXCompositeGlxPlatformIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("wayland-xcomposite-glx") QFactoryLoader::QFactoryLoader() looking at "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so" Found metadata in lib /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so, metadata= { "IID": "org.qt-project.Qt.QPA.QPlatformIntegrationFactoryInterface.5.3", "MetaData": { "Keys": [ "xcb" ] }, "archreq": 0, "className": "QXcbIntegrationPlugin", "debug": false, "version": 331520 } Got keys from plugin meta data ("xcb") QFactoryLoader::QFactoryLoader() checking directory path "/usr/libexec/UCSF-ChimeraX/bin/platforms" ... Cannot load library /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so: (libxcb-icccm.so.4: cannot open shared object file: No such file or directory) QLibraryPrivate::loadPlugin failed on "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so" : "Cannot load library /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so: (libxcb-icccm.so.4: cannot open shared object file: No such file or directory)" qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found. This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem. Available platform plugins are: eglfs, linuxfb, minimal, minimalegl, offscreen, vnc, wayland-egl, wayland, wayland-xcomposite-egl, wayland-xcomposite-glx, xcb. Fatal Python error: Aborted Current thread 0x00007f107e0f8740 (most recent call first): File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/chimerax/ui/gui.py", line 159 in __init__ File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/ChimeraX_main.py", line 577 in init File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/ChimeraX_main.py", line 1018 in <module> File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/runpy.py", line 87 in _run_code File "/usr/libexec/UCSF-ChimeraX/lib/python3.9/runpy.py", line 197 in _run_module_as_main Aborted (core dumped) I have also typed: ldd /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/libqxcb.so linux-vdso.so.1 => (0x00007ffc9f19e000) libQt5XcbQpa.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5XcbQpa.so.5 (0x00007f760e4a4000) libfontconfig.so.1 => /lib64/libfontconfig.so.1 (0x00007f760e245000) libfreetype.so.6 => /lib64/libfreetype.so.6 (0x00007f760df86000) libz.so.1 => /lib64/libz.so.1 (0x00007f760dd70000) libQt5Gui.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5Gui.so.5 (0x00007f760d43e000) libQt5DBus.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5DBus.so.5 (0x00007f760d1b2000) libQt5Core.so.5 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libQt5Core.so.5 (0x00007f760c9bc000) libGL.so.1 => /lib64/libGL.so.1 (0x00007f760c712000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f760c4f6000) libX11-xcb.so.1 => /lib64/libX11-xcb.so.1 (0x00007f760c2f4000) libxcb-icccm.so.4 => not found libxcb-image.so.0 => not found libxcb-shm.so.0 => /lib64/libxcb-shm.so.0 (0x00007f760c0ef000) libxcb-util.so.1 => /lib64/libxcb-util.so.1 (0x00007f760bee8000) libxcb-keysyms.so.1 => /lib64/libxcb-keysyms.so.1 (0x00007f760bce5000) libxcb-randr.so.0 => /lib64/libxcb-randr.so.0 (0x00007f760bad5000) libxcb-render-util.so.0 => not found libxcb-render.so.0 => /lib64/libxcb-render.so.0 (0x00007f760b8c6000) libxcb-shape.so.0 => /lib64/libxcb-shape.so.0 (0x00007f760b6c2000) libxcb-sync.so.1 => /lib64/libxcb-sync.so.1 (0x00007f760b4ba000) libxcb-xfixes.so.0 => /lib64/libxcb-xfixes.so.0 (0x00007f760b2b2000) libxcb-xinerama.so.0 => /lib64/libxcb-xinerama.so.0 (0x00007f760b0af000) libxcb-xkb.so.1 => /lib64/libxcb-xkb.so.1 (0x00007f760ae92000) libxcb.so.1 => /lib64/libxcb.so.1 (0x00007f760ac6a000) libXext.so.6 => /lib64/libXext.so.6 (0x00007f760aa58000) libX11.so.6 => /lib64/libX11.so.6 (0x00007f760a719000) libxkbcommon-x11.so.0 => /lib64/libxkbcommon-x11.so.0 (0x00007f760a511000) libxkbcommon.so.0 => /lib64/libxkbcommon.so.0 (0x00007f760a2d1000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f760a0cc000) libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f7609dc4000) libm.so.6 => /lib64/libm.so.6 (0x00007f7609ac2000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f76098ab000) libc.so.6 => /lib64/libc.so.6 (0x00007f76094dd000) libxcb-icccm.so.4 => not found libxcb-image.so.0 => not found libxcb-render-util.so.0 => not found libgthread-2.0.so.0 => /lib64/libgthread-2.0.so.0 (0x00007f76092da000) libglib-2.0.so.0 => /lib64/libglib-2.0.so.0 (0x00007f7608fc3000) libexpat.so.1 => /lib64/libexpat.so.1 (0x00007f7608d99000) libuuid.so.1 => /lib64/libuuid.so.1 (0x00007f7608b93000) libbz2.so.1 => /lib64/libbz2.so.1 (0x00007f7608983000) libpng15.so.15 => /lib64/libpng15.so.15 (0x00007f7608758000) libdbus-1.so.3 => /lib64/libdbus-1.so.3 (0x00007f7608507000) libicui18n.so.56 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libicui18n.so.56 (0x00007f760806e000) libicuuc.so.56 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libicuuc.so.56 (0x00007f7607cb5000) libicudata.so.56 => /usr/libexec/UCSF-ChimeraX/lib/python3.9/site-packages/PyQt5/Qt/plugins/platforms/../../lib/libicudata.so.56 (0x00007f76062d2000) /lib64/ld-linux-x86-64.so.2 (0x00007f760ea02000) libGLX.so.0 => /lib64/libGLX.so.0 (0x00007f76060a2000) libGLdispatch.so.0 => /lib64/libGLdispatch.so.0 (0x00007f7605dce000) libXau.so.6 => /lib64/libXau.so.6 (0x00007f7605bca000) libpcre.so.1 => /lib64/libpcre.so.1 (0x00007f7605967000) libsystemd.so.0 => /lib64/libsystemd.so.0 (0x00007f7605736000) libcap.so.2 => /lib64/libcap.so.2 (0x00007f7605530000) librt.so.1 => /lib64/librt.so.1 (0x00007f7605328000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f7605101000) liblzma.so.5 => /lib64/liblzma.so.5 (0x00007f7604eda000) liblz4.so.1 => /lib64/liblz4.so.1 (0x00007f7604ccb000) libgcrypt.so.11 => /lib64/libgcrypt.so.11 (0x00007f7604a4a000) libgpg-error.so.0 => /lib64/libgpg-error.so.0 (0x00007f7604844000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007f760462a000) libdw.so.1 => /lib64/libdw.so.1 (0x00007f76043d9000) libattr.so.1 => /lib64/libattr.so.1 (0x00007f76041d3000) libelf.so.1 => /lib64/libelf.so.1 (0x00007f7603fbb000) I have searched the ChimeraX mail list and found several previous email talking about this issue but I have tried all of them For instance, I have re-install the libxcb library: sudo yum reinstall libxcb but none of it could work. Would you like to check this and let me know how to solve this problem? Thanks a lot! Long Gui, Ph.D. Postdoc Researcher, Nicastro Lab University of Texas Southwestern Medical Center Long.Gui(a)utsouthwestern.edu Tel: (214)-645-1561 ________________________________ UT Southwestern Medical Center The future of medicine, today.

2 1

a question about CMM files
by Pranav Shah 15 Jul '22

15 Jul '22

Hi Team, How are XYZ coords represented in ChimeraX? I have a volume of 794x794x272 sampled @15Å/px. When I place markers in the volume and save the resultant marker file, the coords for the points are as follows- <marker_set name="markers"> <marker id="1" x="6950.3" y="6659.4" z="2010" r="1" g="1" b="0" radius="15"/> <marker id="2" x="6977.7" y="6381.5" z="2010" r="1" g="1" b="0" radius="15"/> <marker id="3" x="9747.8" y="3926.7" z="2010" r="1" g="1" b="0" radius="15"/> </marker_set> Such large numbers seem to imply that the dimensions are measured in physical units (Å in this case). Is this correct? 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 1

How to view swiss docking results in ChimeraX
by Fernando Luis Cônsoli 15 Jul '22

15 Jul '22

Hi! I am a very excited biologist that has been eagerly trying to use ChimeraX to generate hypotheses for the work I collaborate in insect resistance to pesticides by analyzing the predicted structure of proteins and their interactions with ligands. I have been able to generate a 3D model of my protein of interest using the *alphafold* tool as available in *ChimeraX*. I then proceeded using the *Swiss Docking* tool to predict the interactions of selected ligands with the 3D protein model. I can see the results in swiss page, but was not able to use the link available to *uscf chimera*, and neither identify why my browser would not launch web chimera when requested. I downloaded all the data produced by Swiss Docking, but I can not open the *clusters.dock4* file generated in my installed version of *ChimeraX* to display the results as it is shown in the video available when selecting the link of the *uscf chimera* in the swiss web page. How can I do that to select for the best ligand-protein interaction predicted? Alternatively, I have uploaded my protein and ligand pdb files in my ChimeraX and calculated clashes and contacts under Structure Analysis in the Tools tab, as explained in some of the videos I have been watching with the Chimera old version. But I am not confident that what I see reflects the prediction data I was able to obtain with the Swiss Docking tool. How can I be sure that the ligand-protein interaction predicted this way is the best choice? Sorry for the long message! Hope someone will bring me some light as I struggle with python command lines! My best! Fernando Consoli

2 6

downloading and saving maps from EMDB
by Nebojsa Bogdanovic 14 Jul '22

14 Jul '22

Hello, I have a text file list of 30-40 maps from emdb that I would like to download and save using chimeraX. Each map should be named for example 5995.mrc, where 5995 is the actual EMDB id. Is there a way to do this using CLI to make it faster than downloading 1 by 1? I am not sure how to instruct chimeraX to take the file name from the open models. open 5995 from emdb #opens the file and assigns #1 save ???.mrc models #1 #save the model 1 but how to instruct chimerax to take the model's name Ideally would be something like this: Input: emdb-ID.txt Output: 40 single .mrc maps named according to their EMDBIDs. open emdb-ID.txt from emdb save all, models #1-40 name=???? Please let me know if I can implement this. Thank you and best regards, Nebojša Bogdanović, Ph.D Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University

3 2

Stereo view does not work with chimerax 1.4
by Gong, Zhen 14 Jul '22

14 Jul '22

Hi, Good morning. I would like to generate a stereo view in ChimeraX 1.4 but it did not work. Here is the error message: camera stereoCould not switch graphics mode. Graphics driver did not create OpenGL context. And there is the graphics driver information: graphics driverOpenGL version: 4.1 INTEL-18.7.4 OpenGL renderer: Intel(R) Iris(TM) Plus Graphics OpenGL Engine OpenGL vendor: Intel Inc Any helpful suggestion is greatly appreciated. Best regards, Zhen

2 3

Issue with loading large trajectory topology and coordinate file
by Shubham Devesh Ramgoolam 12 Jul '22

12 Jul '22

Hi all, I hope you are doing well. I have a PSF file of size 62 MB and a DCD coordinate file of size 423 MB that I am trying to load in chimeraX. However, chimeraX remains unresponsive during the loading process. As such, I tried loading a subset of the coordinate file using start stop step option. However, this did not fix the issue. This is an example of the command I used: open myfile.psf coords file.dcd start 1 stop 10 step 2 Is there an alternative approach I could use? (I don’t know if this is relevant or not but whenever I closed and re-opened chimeraX after it became unresponsive, it did not ask me to send a bug report.) UCSF ChimeraX version: 1.5.dev202206290845 (2022-06-29) OS: Windows 10 Regards, Shubham Ramgoolam Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

2 1

Copy/pasting
by Dmitry Semchonok 12 Jul '22

12 Jul '22

Dear colleagues, In case I would like to copy/paste the piece of a model - what is the correct way to do that? Thank you Kind regards, Dmitry

2 1

How to complete docking with ChimeraX
by 刘金鑫 11 Jul '22

11 Jul '22

Dears, I want to use ChimeraX to dock. The old version can combine with Vina. But I cann't to find the menu in the ChimeraX. Would it be possible? Best regards Jinxin

2 4

Measuring distance between two atoms in a single protein
by McClean, Phillip 11 Jul '22

11 Jul '22

Hi Chimerax Group, I am trying to measure the distance between two atoms in a protein in Chimerax v1.4. The .pdb file I am working with was generated using Alphafold2 in the ColabFold application. I select the two atoms by using CTRL+SHIFT, go to the TOOL -> Structure Analysis -> Distances. The Structure Measurements panel appears in the lower right of the screen. When I click on the Create button, a Chimerax box appears on screen with the following message: Exactly two atoms must be selected! I was surprised to see this message since I thought I had properly selected two atoms. Any advice on how to calculate the distance would be greatly appreciated. Thanks in advance for any help you can provide. Phil McClean Professor North Dakota State University

2 2

Unable to run the option region all
by Edoardo D Imprima 11 Jul '22

11 Jul '22

Dear all, I saved two sessions with different data to make a movie using the same command lines. However, I am not able to obtain the same result when I use the command volume region. In one instance Chimerax renders the whole 3D volumes I selected with “volume #x-y region all". In a second session, with different data but virtually the same commands, the rendering halts at the step before (~disp #1). I am puzzled because in both instances the logs show the command “volume #x-y region all” as executed. And, in the “faulty session" if I manually input the same command that I passed through the script it eventually shows the complete regions of the volumes. Could you please help me to understand what am I doing wrong? I am using ChimeraX 1.4 on Linux. I am pasting here the piece of the scripts that work and do not respectively, Many thanks in advance, Edoardo Working fly p2 p1 100; wait; volume #2 show style surface level 0.8 color #5555ff; volume #3 show style surface level 0.8 color #aa557f; volume #4 show style surface level 0.8 color #f514fd; volume #5 show style surface level 0.8 color #11ffcc; volume #6 show style surface level 0.8 color #ff9429; volume #2-6 transparency 0.8; wait 20; volume all planes z,1344,60; wait 1284; ~disp #1; volume #2-6 region all; Faulty fly p1 p2 100; wait; volume #2 show style surface level 0.8 color #5555ff; volume #3 show style surface level 0.8 color #aa557f; volume #4 show style surface level 0.8 color #f514fd; volume #5 show style surface level 0.8 color #11ffcc; volume #2-5 transparency 0.5; wait 20; volume all planes z,1604,1594; wait 10; ~disp #1; volume #2-5 region all; ------------------------------------------------------ Dr. Edoardo D'Imprima Postdoctoral fellow Structural and Computational Biology Unit EMBL Heidelberg - Mahamid Group Meyerhofstraße 1 69117 Heidelberg Germany Phone: +49 6221 387-8531

2 1

color zone with markers
by HUI WANG 08 Jul '22

08 Jul '22

Dear Developers, I have a need to color a huge ring-like structure with markers, I used to know that we could color the density by the markers as well as the links between them, so It's not necessary to have too many markers. However, I cannot figure out how to color the density covered by the links now. I am using ChimeraX 1.3. Any comments or suggestions will be appreciated! Thanks! Best regards, Hui

2 2

Re: [chimerax-users] [Chimera-users] Coloring model by b-factor
by Elaine Meng 08 Jul '22

08 Jul '22

Dear Yang, I guess you are using ChimeraX (not Chimera) -- the commands are somewhat different between the two programs. There is also different address for asking ChimeraX questions that you might want to use in the future: chimerax-users(a)cgl.ucsf.edu (CC'd here). As far as I can tell, your ChimeraX command is correct. I'm not sure why you said it was not working. Maybe it is because the Log will still tell you the whole range in the structure. However, the coloring range (different than the value range) will be what you specified in the command. For example, if I open 2gbp and use color by bfactor #4/A palette red:green:blue range 35,45 It works correctly. Although the Log says: 2575 atoms, 525 residues, atom bfactor range 2 to 63.9 ... that is just telling you the values in the structure are 2 to 63.9. The red-blue-green coloring, however, is spread from 35-45 and everything below 35 is red and everything above 45 is blue. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#byattribute> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Jul 7, 2022, at 1:48 PM, 师扬 via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear developer, > > I am trying to color a model by b-facor and used the command like : color by bfactor #4/A palette red:green:blue range 35,45. However, the range setting was not working. So my question is how to color with a user-defined palette and a user-defined range. > > Best wishes, > Yang

2 2

Morphing animation
by Daniel VillanuevaAvalos 06 Jul '22

06 Jul '22

Hello, I am trying to export a sequence of objs for a morphing animation that I want to use in Houdini FX. The objs do export but they are apparently empty. This is what I am typing on the command line: perframe "save F:/Caltech/CALTECH/04_Growth/4_04_Enzyme_Filaments/objs/from_chimera/AdhE_dimers_morph_01/model$1.obj model #3.$1" ; coordset #3 1,51; wait 51; ~perframe Am I missing something? Thank you, Daniel.

2 1

Obtaining the list of contacting residues for the command interface select
by svle＠tiscali.it 06 Jul '22

06 Jul '22

Hi, I have three chains in a pdb. With the command interfaces select /A contacting /B bothSides true in the Log I receive the following: 19 contacting residues. It is possible to obtain the list of these residues? Thanks. Saverio Voucher MISE per P.IVA e PMI: fino a 2500€ per la Banda Ultralarga. https://casa.tiscali.it/promo/?u=https://promozioni.tiscali.it/voucher_busi…..

2 1

sphereFactor interpolation
by James Hodgkinson-Bean 05 Jul '22

05 Jul '22

Hi I have been playing around with developing some scripts that can measure sphericity directly from input icosahedron virus models. The scripts are working well, however my sphericity measurement is currently not represented as a relative scale between an icosahdron (sphericity = 0) and a sphere (sphericity = 1) as appears the case in chimeraX. I wondered if you could possibly tell me the equation used in ChimeraX to interpolate this scale when generating icosahedral shapes with variable sphericalFactor? Apologies if this question is to complex for a simple quick answer; I'm a first year PhD student and am new to making such calculations. If it's too complicated I'm sure I can figure it out myself. Cheers, James.

2 1

ChimeraX Version 1.4 on CentOS/RHEL 7
by Long Gui 01 Jul '22

01 Jul '22

Dear Chimera community, We are interested in the new version of the ChimeraX/1.4 but we could not find the installation file of ChimeraX/1.4 on our CentOS/RHEL 7 system. Only ChimeraX/1.3 supports CentOS/RHEL 7. So we would like to ask if there is a way to install ChimeraX/1.4 on our CentOS/RHEL 7 system? In addition, our computational source would prefer to install the program using docker. Currently I only find this docker file supports ChimeraX/1.3 https://github.com/maduprey/chimerax-docker/ ? Have anyone tried it for ChimeraX/1.4 yet? Thanks! Long Long Gui, Ph.D. Postdoc Researcher, Nicastro Lab University of Texas Southwestern Medical Center Long.Gui(a)utsouthwestern.edu Tel: (214)-645-1561 ________________________________ UT Southwestern Medical Center The future of medicine, today.

2 1

User/expert community of chimera/chimeraX
by Shivam Gupta 01 Jul '22

01 Jul '22

Hello chimera team, Greetings of the day! I was wondering if we have any official support, user or expert community of chimera and chimeraX where I can get my queries,problems and bugs solved. Looking forward to your reply. Thanks -- 株式会社ファーマフーズ Biomedical Department グプタシヴァム Gupta Shivam 〒615-8245 京都市西京区御陵大原1-49 TEL:075-748-9811 FAX:075-948-9818 E-mail: *shivam-gupta(a)pharmafoods.co.jp <a-higashiyama(a)pharmafoods.co.jp>* URL: http://www.pharmafoods.co.jp/

4 5

Aligning a trajectory to its first frame
by Shubham Devesh Ramgoolam 30 Jun '22

30 Jun '22

Hi all, I hope you are doing well. Is there a way to align all the frames of a trajectory to its first frame for the purpose of visualization? I’m trying to visualize a residue pair in a trajectory and I have done the following: select both residues; view sel; play the movie. The issue here is that the position of the pair changes (the pair rotates across the screen) with the frame. Regards, Shubham Ramgoolam Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

4 5

ChimeraX via Remote Desktop
by Dmitry Semchonok 30 Jun '22

30 Jun '22

Dear colleagues, Could you please share the experience on remote desktop work with ChimeraX? The ChimeraX is installed on Centos 7. Probably a certain issue holding ChimeraX from starting (OpenGL)? Kind regards, Dmitry

3 2

Error when joining two pdbs
by Praveen Ranganath Prabhakar 29 Jun '22

29 Jun '22

Hi all, I am Praveen, a graduate student at UC Irvine. Hope you are doing well. I am using Chimera X. In my project, I have to join a protein to a peptide sequence via a peptide bond. I have loaded the PDB files of both the protein and the peptide sequence & I have identified where (between which atoms) the peptide bond has to be. After loading the PDBs, I use the following in the command line "*select #1:12.A@C#2:1.A@N*" (basically identifying the residue/atoms where the peptide bond has to be formed) to join but I get the error "*Expected an objects specifier or a keyword*" . I am sorry if this is a common error and I have missed something, I am new to Chimera. Also it would be great if someone could tell me if there is a way to save the final pdb after joining them? Thank you so much for your time, Best, Praveen

2 1

Marking movies in ChimeraX
by Eric Pettersen 27 Jun '22

27 Jun '22

> Begin forwarded message: > > > Hi, Eric, > > Since you are here answering my question, I would like to make use of this > opportunity to ask you a question about making movie, I want to make a > movie with five different density maps from cryo-EM with different ligands > binding in two different conformation, there is no animation interface in > ChimeraX as the same in Chimera, right? It is easier for me to use > animation in Chimera to make the movie, but I have all my sessions with > colored density map in Chimera, I know I could use commands to make such > kind of movie in ChimeraX, but I found it difficult for me. Can you give > me some suggestions what should I do? I am sorry that if this bothers you. > > Have a nice day! > > Best, > Lu

4 5

Trajectory computation slowing down overtime
by Shubham Devesh Ramgoolam 27 Jun '22

27 Jun '22

Hi all, I hope you are doing well. I have a Python script for analyzing specific residue pairs for every frame in a trajectory. It does so, by using 2 for loops: For frame in list_frames: Set current frame to frame For pair in specific_residue_pairs: Do computation The computation involves defining geometric objects(centroids, axes, planes) and performing calculations with them(distance, angles). The issue here is that as we move further in list_frames, the computation takes longer and longer. There is a somewhat linear increase in computation time, as illustrated below: [cid:image003.png@01D87E37.C872FDF0] Is there a way to maintain the same computation time for every frame in the trajectory? Regards, Shubham Ramgoolam Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

3 11

using variables in command files
by Pranav Shah 26 Jun '22

26 Jun '22

Hi Team, Is it possible for one to declare a variable in a command file that can then be passed to via the chimeraX command line interface. A minimal example of something I would like to do is - command.cxc open $file color radial palette rainbow save $outfile.png height 512 width 512 transparentBackground True In the chimeraX command line window I would then like to run open command.cxc infile.mrc outfile.png 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 11

Pymol view
by Rechiche, Othman 24 Jun '22

24 Jun '22

Hi everyone, Is there a way to import/open “views” set with PyMol and open them in Chimera or ChimeraX? Best Regards, Othman

3 7

How to gradually crop a volume with perframe command
by Edoardo D Imprima 24 Jun '22

24 Jun '22

Hi all, I would like to make a movie showing a volume gradually cropped along one axis .e.g. volume #1 region 0,0,0,410,375,336 (start) volume #3 region 0,0,0,410,375,31 (end). Could you please tell me how to provide the range in “perframe” command to perform this operation? Ie as trying something like this perframe "volume #1 region $1" 0,0,0,410,375,200 0,0,0,410,375,336 frames 10 without success though. Many thanks in advance, Edoardo ------------------------------------------------------ Dr. Edoardo D'Imprima Postdoctoral fellow Structural and Computational Biology Unit EMBL Heidelberg - Mahamid Group Meyerhofstraße 1 69117 Heidelberg Germany Phone: +49 6221 387-8531

2 1

user inputs for python scripts
by Pranav Shah 24 Jun '22

24 Jun '22

Hi Team, Is there a way to provide user input to python script files? I tried using sys.argv but I keep getting an out of list error message when I call the script from the ipython shell (accessed from within the chimeraX window) 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 2

Version 1.4 for CentOS 7?
by Ricardo Righetto 24 Jun '22

24 Jun '22

Hi, First, apologies if this has already been announced elsewhere. I see on the download webpage that there is no production release for CentOS 7 and the latest daily release for this platform was built on 2022-05-06. Any chance we could get a production release of 1.4 and/or a newer daily build for CentOS 7? Thank you very much! Best wishes, -- Ricardo Diogo Righetto

5 8

How to show fib-sem tomography data as solid volume
by Edoardo D Imprima 23 Jun '22

23 Jun '22

Hello, Could you please tell me how to display fib-sem tomography data as a compact volume that can be navigated by sliding planes? The data consists of a series of frames that I can convert as .mrc volume or .mrcs stack. I attach a snapshot taken from a review that illustrates (middle panel) the visualisation I would like to obtain. The medical-image panel in ChimeraX is very handy however, the “full” option shows the volume while I need to display the planes of each side to slice through them. Looking forward to your feedback, Best wishes, Edoardo ------------------------------------------------------ Dr. Edoardo D'Imprima Postdoctoral fellow Structural and Computational Biology Unit EMBL Heidelberg - Mahamid Group Meyerhofstraße 1 69117 Heidelberg Germany Phone: +49 6221 387-8531

4 7

where can I find the mesh option in chimeraX?
by 王超 23 Jun '22

23 Jun '22

Dear All,I want to setting the mesh option in ChimeraX like "Chimera way".Like "open Volume Viewer of a map, and click features-data display option".but I cannot find toolbar of Volume Viewer, I am puzzle where to find it?

2 4

Chimera question
by Daniel VillanuevaAvalos 23 Jun '22

23 Jun '22

Hello, I am trying to create a spirosome, and I am entering *sym #1 h,56.5,164.4,12* but the radius of the helix is wrong. How can I change it? What I am trying to do is move my obj closer to origin but I cannot find a way to do that. I can only move the pivot to center with *cofr 0,0,0*. Thank you, Daniel.

2 4

quality of life imporovement suggestion for view matrix output
by Pranav Shah 22 Jun '22

22 Jun '22

Hi Team, I use the view matrix command regularly to save orientation of the maps/models in a command file. As it currently stands, the output needs to be formatted appropriately so that the command can be run. As a one off, it is trivial to format the output from the log window into an appropriate format but, when it has to be done repeatedly as is my case it becomes quite annoying. Therefore, I was wondering if you would agree to format the output so that it can be directly copy pasted in a ready to use format? 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 3

alphafold in Google colab
by Roberto Marabini 20 Jun '22

20 Jun '22

Hi, Starting today, when I try to execute AlphaFold calculations using Google Colab, I get the message: ====== ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. kapre 0.3.7 requires tensorflow>=2.0.0, which is not installed. xarray-einstats 0.2.2 requires numpy>=1.21, but you have numpy 1.19.5 which is incompatible. datascience 0.10.6 requires folium==0.2.1, but you have folium 0.8.3 which is incompatible. albumentations 0.1.12 requires imgaug<0.2.7,>=0.2.5, but you have imgaug 0.2.9 which is incompatible. Successfully installed absl-py-0.13.0 biopython-1.79 chex-0.0.7 dm-haiku-0.0.4 dm-tree-0.1.6 docker-5.0.0 flatbuffers-1.12 gast-0.4.0 grpcio-1.34.1 immutabledict-2.0.0 jax-0.2.14 keras-nightly-2.5.0.dev2021032900 ml-collections-0.1.0 numpy-1.19.5 pandas-1.3.4 scipy-1.7.0 tensorflow-cpu-2.5.0 tensorflow-estimator-2.5.0 typing-extensions-3.7.4.3 websocket-client-1.3.3 wrapt-1.12.1 + pip3 install --upgrade jaxlib==0.3.2+cuda11.cudnn82 -f https://storage.googleapis.com/jax-releases/jax_releases.html Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/ Looking in links: https://storage.googleapis.com/jax-releases/jax_releases.html ERROR: Could not find a version that satisfies the requirement jaxlib==0.3.2+cuda11.cudnn82 (from versions: 0.1.23, 0.1.29, 0.1.32, 0.1.40, 0.1.41, 0.1.42, 0.1.43, 0.1.44, 0.1.46, 0.1.50, 0.1.51, 0.1.52, 0.1.55, 0.1.56, 0.1.57, 0.1.58, 0.1.59, 0.1.60, 0.1.61, 0.1.62, 0.1.63, 0.1.64, 0.1.65, 0.1.66, 0.1.67, 0.1.68, 0.1.69, 0.1.70, 0.1.71, 0.1.72, 0.1.73, 0.1.74, 0.1.75, 0.1.76, 0.3.0, 0.3.2, 0.3.5, 0.3.7, 0.3.8, 0.3.10) ERROR: No matching distribution found for jaxlib==0.3.2+cuda11.cudnn82 ======= The error seems to be obvious but, can someone point me towards a solution? Thanks Roberto

3 2

Research associate / Group leader position at the University of Luebeck (Northern Germany)
by Guido Hansen 20 Jun '22

20 Jun '22

The Institute of Biochemistry (Director: Univ.-Prof. Dr. Thomas Krey) at the University of Luebeck has an opening for a position as a *Research associate / Group leader (m/w/d)* in full-time (currently 38.7 hours per week) for an initial period of 4 years. Within the position, the opportunity for further qualification (habilitation) is given. *Main areas of activity:* * Own research (incl. acquisition of third-party funding) on topics in structural infectiology * Supervision of technical assistants, bachelor, master and doctoral theses * Co-responsibility for the cryo-electron microscope planned at the site * Organisation and implementation of teaching (in English) in biochemistry for the Molecular Life Sciences programme (lectures, practicals, seminars, performance review and booking, preparation of certificates) * Participation in teaching (in German) in biochemistry for medical students (lectures, practicals, seminars and their performance review and booking) *Requirements:* * Completed university degree in a natural science or medical programme, e.g. biochemistry, molecular life sciences, chemistry or biology. * Completed or nearly completed PhD thesis in natural sciences (defense in 2022), preferably in the field of structural infectiology * Proven research focus in the field of structural infectiology * Experience in the field of cryo-electron microscopy * Experience in teaching natural sciences and/or human medicine (in German and English) More information can be found here https://www.biochem.uni-luebeck.de/fileadmin/files/pdf/Ausschreibung1043-22… Please contact Prof. Dr. Thomas Krey (krey(a)biochemie.uni-luebeck.de) for any further questions, and send your written application with the usual documents (cover letter with research interests, curriculum vitae, references) summarised in a single PDF document by July 4^th , 2022 (*date of receipt*) at the latest to*bewerbung(a)uni-luebeck.de*, quoting the reference number*1043/22*. Best wishes Thomas *Prof. Dr. Thomas Krey* University of Luebeck *University of Lübeck Institute of Biochemistry* phone: +49-451-3101-3100 fax: +49-451-3101-3104 e-mail: krey(a)biochem.uni-luebeck.de <mailto:krey@biochem.uni-luebeck.de> www.biochem.uni-luebeck.de <http://www.biochem.uni-luebeck.de> Ratzeburger Allee 160 23562 Lübeck Germany -- Re: email signature

1 0

The ChimeraX Toolshed is temporarily down
by Greg Couch 17 Jun '22

17 Jun '22

Due to database corruption. Hope to have it back up soon. -- Greg

1 1

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

17 Jun '22

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

3 5

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

16 Jun '22

Dear ChimeraX developers, Thanks for an outstanding piece of software! Is it possible to have a CentOS7 variant of version 1.4 of ChimeraX? Best regards, Martin Head of Macromolecular X-ray Crystallography<https://ki.se/en/mbb/psf-mx> | Protein Science Facility<https://ki.se/en/mbb/protein-science-facility> Medical Biochemistry and Biophysics<https://ki.se/en/mbb/department-of-medical-biochemistry-and-biophysics> 171 65 Solna | Solnavägen 9 +46 8 524 868 43 | +46 73 322 93 27 martin.moche(a)ki.se<mailto:martin.moche@ki.se> | ki.se<https://ki.se/> ______________________________________ Karolinska Institutet - a medical university När du skickar e-post till Karolinska Institutet (KI) innebär detta att KI kommer att behandla dina personuppgifter. Här finns information om hur KI behandlar personuppgifter<https://ki.se/medarbetare/integritetsskyddspolicy>. Sending email to Karolinska Institutet (KI) will result in KI processing your personal data. You can read more about KI's processing of personal data here<https://ki.se/en/staff/data-protection-policy>.

3 3

ChimeraX 1.4
by Eric Pettersen 10 Jun '22

10 Jun '22

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

1 0

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

08 Jun '22

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

2 4

Licensed software source
by Jeya Priya Senthilkumaran 07 Jun '22

07 Jun '22

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

2 3

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

07 Jun '22

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

2 2

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

06 Jun '22

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

2 1

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

03 Jun '22

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

3 5

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

02 Jun '22

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

2 2

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

31 May '22

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

2 2

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

31 May '22

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

2 5

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

30 May '22

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

2 3

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

27 May '22

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

2 1

Nonstandard residues
by Abhilash Padvannil 27 May '22

27 May '22

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

2 1

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

27 May '22

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

3 3

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

26 May '22

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

3 5

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

26 May '22

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

4 5

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

25 May '22

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

2 1

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

25 May '22

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

3 4

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

25 May '22

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

2 1

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

25 May '22

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

3 3

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

25 May '22

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

2 3

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

24 May '22

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

2 1

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

24 May '22

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

2 1

(no subject)
by Andrea Dallapè 24 May '22

24 May '22

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

3 3

Colouring submodels using a palette
by Lorena Zuzic 24 May '22

24 May '22

Hi all, I have a model that contains 256 submodels of a ligand across trajectory frames. I would like to colour the individual models using a palette (e.g., blue:orange) so that the time progression across frames is depicted in colour. Is there a way to assign palette range to submodels? Best wishes, Lorena

2 2

Asking copyright for one of your picture
by Catherine Duverger 23 May '22

23 May '22

Hello, I'm a French artist and I want to ask you for using one of your picture in a project. How it's possible to use it for a double exposure photography in order to prepare an exhibition in Rennes France. I probably made a book in 200 ex. Thanks a lot to answer if it's possible. Catherine

2 2

Selecting atoms outside (or inside) a density map's contour
by Mateusz Dobrychłop 23 May '22

23 May '22

Dear ChimeraX Team, I'm a structural bioinformatician working on my PhD thesis. I've been a long time user of Chimera, and I'm now using ChimeraX to create figures for my dissertation. I genuinely love both programs. Thank you for creating them. I found myself stuck trying to perform one operation in ChimeraX that is very easy to perform in Chimera. What I'm trying to do is select (and color) all atoms of an atomic model, that are located outside of a density map's contour. In Chimera, I was able to just select the model and use the shortcut "ac oa" and that was it. Unfortunately I am not able to find a way to do that in ChimeraX. I even tried to select the atoms in Chimera, then save the selected atoms as a PDB file, and then the inverted selection as a separate PDB file, and then open the two files in ChimeraX and color them separately. This could even work for a full atom representation, but does not work well for ribbon representation. That said, if the solution to my problem could be to somehow transfer the list of atoms that are outside the map from Chimera to ChimeraX, that would work for me as well. I will appreciate any tips and suggestions! Kind regards, Mateusz

2 2

OpenGL woes on Windows
by Pranav Shah 21 May '22

21 May '22

Hi Team, I have installed the latest RC of chimerax on a windows box running v10 Pro. The box has an Nvidia RTX6000 GPU card as well. I have updated the Nvidia drivers to the latest version yet when I start ChimeraX, i see the following error message - ChimeraX requires OpenGL graphics version 3.3. Your computer graphics driver provided version 3.0 Try updating your graphics driver. Nvidia driver version - Version: R510 U6 (512.78) WHQL; Release Date: 2022.5.16; Operating System: Windows 10 64-bit, Windows 11 Do you guys have any suggestions for trouble shooting? 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 1

Problems with the first installation
by mykalxxxxx 20 May '22

20 May '22

Deer developer, This is my first time install ChimeraX. What should I do if I get this prompt after installation .Thanks. (QT 5.12.12 was already installed,windows 11,ChimeraX 1.4rc202205060510). | | mykalxxxxx | | 邮箱：mykalxxxxx(a)163.com |

2 1

Map "Blobs" tool - Generate objects?
by Ricardo Righetto 20 May '22

20 May '22

Hi again, Pardon for resurrecting another old thread: https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-May/001139.html I have needed to extract selected blobs as separate surfaces (and also separate volumes) recently and found a way to do it within ChimeraX version 1.3 (2021-12-08), here's how: 1. Right mouse → Blob → right click desired blob to color it (any color different from the rest of the volume) 2. Split the surface based on colors: sop splitbycolor #1.2 3. Use the desired split surface to mask the original volume data: vol mask #1 surf #2.2 fullMap true 4. Save as a new volume: save my_segmented_piece.mrc #3 Hope this helps :-) Best wishes, -- Ricardo Diogo Righetto

2 1

feature request : yellow/ochre clipping planes
by Pranav Shah 18 May '22

18 May '22

Hi Guys, Would it be possible to reinstate the same color scheme used to delineate the clipping planes in Chimera into ChimeraX. The current lines are too thin and have the same color as the default map color value. This makes the manipulation of the planes harder especially when working on a smaller screen. 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 1

Re: [chimerax-users] [Chimera-users] interface plot
by Elaine Meng 18 May '22

18 May '22

Oops, I meant to send this to chimerax-users(a)cgl.ucsf.edu , not chimera-users(a)cgl.ucsf.edu (apologies to the latter folks)! Elaine > On May 12, 2022, at 12:27 PM, Elaine Meng via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Pranav, > If you mean that you wanted a list of the interface residues, you can use the "interfaces" network diagram edge context menu to select the residues, then list them in the Log with "info residues sel" ... and either cut-n-paste from the Log to text file or use "log save" to save it as an HTML file. The "info" command should really allow saving a text file directly, but it doesn't do that yet. I believe we have an open ticket to fix that omission. > > In the chain-chain network diagram, e.g. when the mouse cursor is over the edge representing the chain B-C interface, context-menu choices include > > Select Contact Residues of B and C > Select Contact Residues of B with C > Select Contact Residues of C with B > > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/interfaces.html#diagram> > > Or if you get a new daily build, another way to select the residues is to use menu: Select... Contacts, the Chains section of the resulting dialog: > <https://rbvi.ucsf.edu/chimerax/docs/user/selectcontacts.html> > > Then use "info residues sel" and possibly "log save" as mentioned above. > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/info.html#residues> > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/log.html#save> > > Alternatively, you could use "measure buriedarea" specifying the two chains and "list true", which also reports each residue's buried area. (thus avoiding having to select and use "info") > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#buriedarea> > > Example: > measure buriedarea (/A&protein) with (/B&protein) list true > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > >> On May 12, 2022, at 9:06 AM, Pranav Shah <p.shah.lab(a)gmail.com> wrote: >> >> Indeed! Although, as a suggestion, would it be possible to highlight >> in the description that in order for the plot to inherit residue >> colors, one needs to invoke the plot _after_ the residues have been >> identified and colored? Also, could I save the output of the analysis >> to a text file? >> 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 >> >> On Thu, May 12, 2022 at 4:53 PM Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >>> >>> haha, glad you like it!! >>> >>> Best, >>> Elaine >>> >>>> On May 12, 2022, at 8:27 AM, Pranav Shah via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: >>>> >>>> <3 >>>> <3 >>>> <3 >>>> <3 >>>> <3 >>>> >>>> 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 >>>> <image.png>_______________________________________________ >>>> ChimeraX-users mailing list >>>> ChimeraX-users(a)cgl.ucsf.edu >>>> Manage subscription: >>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>> > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

3 5

Re: [chimerax-users] exporting crosslinks histogram
by Tom Goddard 17 May '22

17 May '22

Hi Pim, I added a Save Plot As... menu entry to the crosslinks histogram, can save as svg or pdf or png. I also added bins, maxLength, minLength and height options to the command to control how many bins, the x scale and height of y scale (in counts per bin). These changes will be in tomorrow's ChimeraX daily build which will become ChimeraX 1.5 eventually. Too late to make it into ChimeraX 1.4. Tom > Dear ChimeraX team, > > I am analysing multiple datasets generated using crosslinking-ms, loaded as separate pseudobond files on my model. The crosslinks histogram plots works just fine and I’d now like to put some plots neatly side-by-side. My questions: > > - can the histogram be saved or exported? Ideally as an svg or pdf file. But png or jpg would also already be useful. > I could export the .pb files and plot them elsewhere, but that seems like a workaround. > > - is it possible to specify the x and the y axis of the generated histograms, as well as the bin size? This would be helpful to show them side-by-side. > > Many thanks in advance, > > Pim > -running v1.2.5 on mac os catalina 10.15-

1 0

Re: [chimerax-users] [Chimera-users] Set scale factors from displayed contours?
by Tom Goddard 17 May '22

17 May '22

Hi Oliver, In tomorrow's daily ChimeraX builds you can use volume maximum #1,2 scale fromlevels and it will scale each map by 1/level where level is the displayed surface level before taking the maximum. This allows merging maps that have different intensity levels. Thanks for the suggestion. This will be in ChimeraX 1.5 but not in 1.4 and is not in Chimera. Tom > On May 6, 2022, at 2:38 PM, Elaine Meng via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Oli, > Oh, I see, you already figured out the scale factors (essentially) by adjusting thresholds interactively. So the automation would simply be doing the math of taking the ratio of the thresholds and scaling the map(s) according to that, which sounds more feasible. > > I can make a feature request ticket (probably ChimeraX), but can't make promises as I would not be the one to triage it. > Best, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > >> On May 6, 2022, at 1:42 PM, Oliver Clarke via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: >> >> Hi Elaine, >> >> I don't think I explained very well - I mean to say, calculate the scale factors from the displayed thresholds. >> >> E.g. if the user has set map1 to a threshold of 1.0, and map2 to a threshold of 2.0, in order to make them visually equivalent in a combined map, map1 needs to be scaled by a factor of 2. >> >> It would be great if this could be done automatically as a flag for the volume or vop command (as there is already a flag to provide per map scale factors). >> >> Cheers >> Oli >> >>> On May 6, 2022, at 4:39 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >>> >>> Hi Oli, >>> Our volume expert Tom is on vacation until mid-month and might not be reviewing questions for a while... so I will give my not-so-expert thoughts: >>> >>> To me, the initial identification of "overlapping bits" sounds quite subjective and thus difficult to encode. If the user could designate the boundaries of this area (by drawing a box?), perhaps automatic scaling of one map to make its values as similar as possible to the values of another map inside that box could be done. However, drawing the box would probably be just as time-consuming as the process that you are already using. >>> >>> Also, new developments/agorithms would be going only into ChimeraX, not Chimera. ChimeraX has mostly the same "vop" options as Chimera, except included in the "volume" command instead of "vop": >>> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#vop> >>> >>> Best, >>> Elaine >>> ----- >>> Elaine C. Meng, Ph.D. >>> UCSF Chimera(X) team >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>> >>>> On May 6, 2022, at 1:23 PM, Oliver Clarke via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: >>>> >>>> Hi, >>>> >>>> When combining maps using vop maximum (or volume maximum in chimerax), we often want to adjust the scale factors of the maps such that the overlapping bits of two aligned maps are visually on the same scale. It is possible to calculate the appropriate scale factors from the displayed thresholds, but this becomes a little time consuming when combining many maps. >>>> >>>> Would it be possible to add a flag, something like "get scalefactor from display thresholds" that would take care of this automatically? >>>> >>>> Cheers >>>> Oli >>> >> >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >

1 0

Removing text labels generated with command distance
by Shubham Devesh Ramgoolam 16 May '22

16 May '22

Hi, I hope you are doing well. I have a python script, to be executed in nogui mode, which does the following: -open a pdb file -define centroids for specific residues -draw pseudobonds between specific residues -> I am using the command distance for this purpose The issue arises when I have to save the session (.cxs) when in nogui mode, I am getting this error: QGuiApplication::font(): no QGuiApplication instance and no application font set. I believe it is because of the text labels created by the command distance. So, I included the following in my code: run(session, ‘hide #2.*’) and I can now save the session. I noticed in the model panel that the pdb file is assigned to #1 and the pseudobond to #2. The text labels are created as a submodel of the pseudobond (so #2.1, 2.2,..), hence why the ‘hide #2.*’ Will this fix always work? Is the model assignment also dependent on the pdb file being opened? Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

4 4

Where is the renumber sequence tool in ChimeraX?
by Phan, Isabelle 16 May '22

16 May '22

The sequence of my structure includes a tag and I want to renumber from -7 so that the first residue is the start Met. I tried the old chimera command resrenumber = FAIL. I googled and searched the docs, read the list of commands one by one, and still could not figure it out. The API has a renumber_sequence() function but I don't understand the description (what’s "the given residues”? The chain?) and was unable to find an example on how to call this from the interface. I opened the python shell and typed: from chimerax.core.commands import run run(renumber_residues('#1/A:*', -7)) # FAIL Sorry if this is trivial, I am still completely baffled by ChimeraX despite using it for years. Thanks, Isabelle CONFIDENTIALITY NOTICE: This e-mail, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential and privileged information protected by law. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, please contact the sender by reply e-mail and destroy all copies of the original message.

2 5

align 400 copies of the same density map into a circle
by SHIQING LIAO 16 May '22

16 May '22

Hi there, I am a new user and would really appreciate any input on the task I want to do using Chimerax. Currently I have a mrc map, and it is a part of a cylindrical tube-shaped structure (like the area I drew in the picture). The map looks like a curved plane from the side of the cylinder, if it helps. If I piece 400 identical copies of map with some rotation and transition, I would ideally get a cynlider shaped strutcure, without top and bottom (like the picture below). The reason why I want to piece the mrc together is that I don't have the full look of the tube, but I know the rough radius (that's how 400 was derived), and I want to make a model for the full tube, using the model of the composing protein. I managed to manually fit the models of individual protein into one map. For the other mrc copies, I tried to do the same again but it took a lot of time and not very accurate, so I'm looking for any coding solutions that might help. I'm currently thinking if it is possible for me to place a marker at the center of one mrc map. Then make 400 copies of the map with the marker. Then write a code to tell each 1/400 mrc map to rotate 0.9 degrees around the marked center and move to a coordinate. Then I can repeat the same for the protein models I mapped to one mrc map. But I have no idea how to achieve it, and any suggestions would be greatly appreciated! Thank you so much for helping me!!! Best, Shiqing [image: cf23fde5-632f-4568-9700-9307f24e0f6c.png]

2 1

crossfade issue
by Omid Haji-Ghassemi 16 May '22

16 May '22

Dear ChimeraX community, I am having some issues with the crossfade command while making a movie. For some reason the command stretches out the image while running the transition. I am just doing a simple transition for a movie as part of a more complicated movie. To illustrate the problem I made a simple script that reproduces the issue. movie record supersample 3 size 640,480 wait 60 crossfade; cartoon hide #1/D-F; wait 60 movie encode framerate 60 output test.mov Be great if someone can let me know what I am doing wrong. Best, Omid --------------------------------------------------- --------------------------------------------------- Dr. Omid Haji-Ghassemi Assistant Professor, Biological Sciences Department University of Calgary https://hajighassemilab.org

3 4

Re: [chimerax-users] [Chimera-users] Making a movie from map series while keeping map's colors
by Elaine Meng 16 May '22

16 May '22

Hi Michal, Since this is a ChimeraX question I'm putting it on chimerax-users(a)cgl.ucsf.edu -- otherwise the Chimera users will be confused! In the future you may want to use that address for ChimeraX questions. If I remember correctly, "vseries" re-renders the surfaces at the time of playback, unless you specify storing more of them with the "cacheFrames" option -- so try using "vseries" with "cacheFrames 20": <https://rbvi.ucsf.edu/chimerax/docs/user/commands/vseries.html> See previous answer to a similar question: <https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2022-February/003271.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 16, 2022, at 12:45 AM, Michal Arie Shmuelov via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi everyone, > I have 20 maps (from 3D variability analysis) that I open as series in chimeraX. > I’m coloring the map series using the command “color zone #X near #X distance X” (coloring the map according to pdb model). > Next I’m trying to make a movie of this map series while retaining the map colors. > For some reason when the morph/ vseries starts to run the colors disappear. > Can someone help me to solve this problem? > What are the commands that I should write? > Thanks, > Michal >

2 1

Python code for obtaining chain information
by Shubham Devesh Ramgoolam 16 May '22

16 May '22

Hi, I hope you are doing well. I have a python script in which I need generate a list of all the chains present in a structure: e.g [A,B] However, I do not know which module to import in order to write a code for this. Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

2 1

Showing Bond/PBond to Cartoon/Ribbons
by Anderson, Jacob 13 May '22

13 May '22

There has been a prior post on this problem, but I wanted to ask about some asymmetry I see in ChimeraX when displaying residues emanating from ribbons/cartoons. https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2021-October/002850.html For example, sometimes when I select a residue on a ribbon/cartoon and write "show sel atoms,bonds", I get a floating residue. However, other times I get a nice connection between the beta carbon and the ribbon (the desired behavior). How can users get a consistent behavior where there is a connection from the beta carbon to the ribbon? Good Example - connected to ribbon [cid:6ddcc2ee-f9b2-4060-8e3f-fde8ccc74881] Two floating examples: [cid:46516984-036d-4a39-9713-9056a161548a]

3 6

no gui mode and redirecting output of some commands
by Shubham Devesh Ramgoolam 12 May '22

12 May '22

Hi, I hope you are doing well. I have a python script (myscript.py) as follows: from chimerax.core.commands import run import os os.chdir("C:\\Users\\Shubham\\Desktop") run(session, "open C:\\Users\\Shubham\\Desktop\\PDB_Script\\1ebt.pdb") # location of my pdb file run(session, "sel aromatic & protein") run(session, "log clear") run (session, "info residue sel") run(session, "log save aromatic_list.html") I am using the following prompt for calling chimerax from command prompt: Gui enabled: chimerax --script C:\\Users\\Shubham\\Desktop\\myscript.py Gui disabled: chimerax --nogui --script C:\\Users\\Shubham\\Desktop\\myscript.py With gui mode enabled, the html file, aromatic_list.html, is created. However, when disabling gui, nothing is created. I suspect this is because I am relying on the log which may not be functional when gui is disabled? Is there a way of redirecting the output of certain commands (e.g info, distance, angle) to a desired text file when disabling gui? I tried with sys.stdout but it did not work (empty text files were created.). Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

2 6

interface plot
by Pranav Shah 12 May '22

12 May '22

<3 <3 <3 <3 <3 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 1

Cartoon “Highlight color” and “Suppress false” Feature
by Gupta, Arun 12 May '22

12 May '22

Hello ChimeraX team, I am just wondering whether the “Pymol Cartoon highlight color” feature of helix and strand has been brought in the newer or the daily build versions of the ChimeraX. Someone has been just recently verbally referring to me that this feature has been updated in the newer versions of ChimeraX, but I couldn’t locate the mention in the ChimeraX mailing list. Also, I have noticed that “cartoon suppress false” command doesn’t work for the NMR ensemble PDBs I think it's more to do with specifying the “cartoon suppress false” command for the individual PDB model within ensemble PDBs. I did try to play around with selection notation for individual model with “cartoon suppress false” command but couldn’t get it right. Can you please specify the exact command notation to work around with NMR ensemble PDBs Thanks! Arun Arun Gupta PhD, MRSC Research Fellow Challis & Lewandowski Group Chemistry Department University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

2 3

Model number of geometric objects(axes, planes)
by Shubham Devesh Ramgoolam 11 May '22

11 May '22

Hi, I hope you are doing well. I am writing a python script to do the following: 1. Define planes and axes 2. Measure the angle between specific planes and between specific plane and axis The issue I am facing is that I need the model number of these geometric objects when using the command angle. Is there a command that will give the model number of the geometric objects? (In chimera, I would assign a number to the geometric objects when defining them and I would refer to it in the command angle. In chimeraX, I could assign a name to the geometric object but the command angle accept only model number for axes and planes.) Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

2 2

Re: [chimerax-users] [Chimera-users] Get rotation between two views?
by Elaine Meng 11 May '22

11 May '22

Hi Oliver, Not exactly -- the closest thing I can think of is ChimeraX command "view matrix" but then you'd have to figure it out by comparing the camera matrices given for the two views, if that's even possible. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#matrix> When I make figures that differ by N-degree rotation I have to just save one view, then use a command to make that exact rotation, and then save another view before saving the session. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 10, 2022, at 8:50 AM, Oliver Clarke via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi, > In either Chimera or X, is there a way to obtain the orientational relationship between two views? > > E.g. if I have two views saved, I would like to be able to say "view 1 is related to view 2 by a 45deg rotation about X and a 25deg rotation about Y" - this would be very useful for figure making/writing purposes. Does this exist? > > Cheers > Oli

3 2

select atoms nearest to chain
by Pranav Shah 10 May '22

10 May '22

Hi Elaine, How does one select atoms on one chain that are close to another chain based on a distance cut off? for eg: chain A and B form an interface. I now want to know which residues on chain A fall within a distance of 4Å from chain B and vice versa. 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

AlphaFold colouring of models predicted outside of ChimeraX
by James Hodgkinson-Bean 10 May '22

10 May '22

Hi Recently I’ve been performing batch AlphaFold predictions on colab. I was wondering if it’s possible to apply the confidence colour pallete to these structures in chimera if they have not been predicted in ChimeraX directly? Thanks, James.

2 2

exporting crosslinks histogram
by Pim Huis in 't Veld 10 May '22

10 May '22

Dear ChimeraX team, I am analysing multiple datasets generated using crosslinking-ms, loaded as separate pseudobond files on my model. The crosslinks histogram plots works just fine and I’d now like to put some plots neatly side-by-side. My questions: - can the histogram be saved or exported? Ideally as an svg or pdf file. But png or jpg would also already be useful. I could export the .pb files and plot them elsewhere, but that seems like a workaround. - is it possible to specify the x and the y axis of the generated histograms, as well as the bin size? This would be helpful to show them side-by-side. Many thanks in advance, Pim -running v1.2.5 on mac os catalina 10.15- --- Pim J. Huis in ’t Veld, PhD Postdoctoral researcher in the lab of Andrea Musacchio Dept. of Mechanistic Cell Biology Max Planck Institute for Molecular Physiology ---

2 1

Align Structures at Specific Residues
by Cameron Larson 10 May '22

10 May '22

Hello, I would like to know how to align structures at specific residues. For example, how do I align an ion channel at the selectivity filter instead of aligning the entire structure? Does this ability exist with chimeraX? -Thanks CL

3 2

exporting crosslinks histogram
by Pim J. Huis in t Veld 10 May '22

10 May '22

Dear ChimeraX team, I am analysing multiple datasets generated using crosslinking-ms, loaded as separate pseudobond files on my model. The crosslinks histogram plots works just fine and I’d now like to put some plots neatly side-by-side. My questions: - can the histogram be saved or exported? Ideally as an svg or pdf file. But png or jpg would also already be useful. I could export the .pb files and plot them elsewhere, but that seems like a workaround. - is it possible to specify the x and the y axis of the generated histograms, as well as the bin size? This would be helpful to show them side-by-side. Many thanks in advance, Pim -running v1.2.5 on mac os catalina 10.15-

1 0

Crossfade just one element
by Rabuck-Gibbons, Jessica 09 May '22

09 May '22

Hello, Would there be a way to apply crossfade ust one part of the model while making a movie? For example, I’m trying to make a movie of several different ligands in one protein. In Chimera, I can show or hide the ligands over a certain number of frames, but this functionality doesn’t seem to exist in ChimeraX. Crossfade is the closest command, but it crossfades the rocking motion as well as the show and hide motion. Is there a way to get around this? Thanks, Jessica [cid2741084884*image001.png(a)01D84823.06CD9060]<https://www.takeda.com/> [cid2741084884*image002.jpg(a)01D84823.06CD9060]<https://www.takeda.com/> Jessica Rabuck-Gibbons Scientist I, Structural Biology Drug Discovery Sciences Takeda Development Center Americas, Inc. (TDCA) 9625 Towne Centre Drive San Diego, CA 92121 USA jessica.rabuck-gibbons(a)takeda.com<mailto:jessica.rabuck-gibbons@takeda.com> The content of this email and of any files transmitted may contain confidential, proprietary or legally privileged information and is intended solely for the use of the person/s or entity/ies to whom it is addressed. If you have received this email in error you have no permission whatsoever to use, copy, disclose or forward all or any of its contents. Please immediately notify the sender and thereafter delete this email and any attachments.

2 1

Side by side view in ChimeraX (like pymol grid_mode)
by Thibault TUBIANA 06 May '22

06 May '22

Hello all :-) In ChimeraX, is there a way to display multiple models into the same windows like the "grid_mode" mode in Pymol ? Thank you! Best regards, Thibault Tubiana.

2 2

Chimerax scripting error and passing user supplied arguments
by Ryan Woltz 06 May '22

06 May '22

Dear community, I'm sorry if this is a repeated question, I've seen a few posts about taking in a file for the command line and doing some things then exiting. I got most of this down and I'm sure at this point it is just a matter or correcting a few lines of code. I'm trying to automate a protein modeling protocol and I have 1000 decoys at this point. Now I need to insert the 5 metals into 5 different pockets into all my decoys for a final relax before selecting my top model. I have a template pdb with all the metals in place. For 4 of these metals I have used rosetta align mover to align a decoy onto the template around a single metal binding site, save the pdb, then add on the metal coordinates then repeat for the next binding site. So this method works because the chain is continuous around these metal binding sites. However the final metal binding site is in the center and coordinated by 4 chains coming together and the positioning needs to be very precise. Chimera or chimerax solves this very well but I don't know how to put this into a script. I have a few solutions if someone can help me edit this to work. My script (chimera-data-processing.cxc) looks like this right now. cd results/ open S_0001_X-4-all-chain-A.pdb ###X = 1-1000 open hsk2-cam-homology-from-map-refined-6cno-alignment-template-1-all-chain-A.pdb info align #1:240-244,765-769,1290-1294,1815-1819@o to_atoms #2:240-244,765-769,1290-1294,1815-1819@o matchAtomNames true; wait 300 save S_0001_X-4-all-chain-A-sf-aligned.pdb #1 format pdb relModel #2; wait 30 cd ../ close quit This script is perfect if run for have a single model with the exact name written into the script after typing: chimerax-daily --nogui chimera-data-processing.cxc I have two main solutions A) run a while loop that counts down and passes a filename to chimerax: while ( X < 1000 ) chimerax-daily --nogui chimera-data-processing.cxc S_0001_X-4-all-chain-A.pdb hsk2-cam-homology-from-map-refined-6cno-alignment-template-1-all-chain-A.pdb Where in the chimerax script I take the arg1 (S_0001*.pdb) and arg2 (hsk2*.pdb)(assuming chimera-data-processing.cxc is arg0) and modify to look like this: open $arg1 open $arg2 ... save $arg1-sf-aligned.pdb #1 format pdb relModel #2; wait 30 Option B is to use the foreach command described in the open command documentation ( https://www.cgl.ucsf.edu/chimerax/docs/user/commands/open.html) However, a copy and past of that command: *open myscript.cxc foreach ~/data/*.cif * *or* *open chimera-data-processing.cxc foreach results/S_0001_*-4-* all-chain-A.pdb results in this error: Missing filename suffix foreach I also tried this: chimerax-daily --nogui chimera-data-processing.cxc foreach results/S_0001_*-4-all-chain-A.pdb But it just runs the command. this seems to ignore everything after the first filename. I also read that if I used foreach inside the script I could use $file to replace the filename it is currently working on, would there be a way to fave $file1 and $file2? to automate this I'd also like the change the name of the template file I'm aligning to. I also attempted the python method using sys.arg = arg[1] then running things but I couldn't get it to work because I have no experience in python. What is the suggested way to complete this task? Again this is in a much larger script with user inputs so ideally it would look like this in a script (very shorthanded just for the concepts). I can also run a python command script in my bash sctipt pdb transformations if (y = 5) ###alignment metal number) while ( x < 1000) ###arg0 = command script arg1 = pdb to align arg2 = template pdb with metals chimerax-daily --nogui chimera-command-script.cxc $filenamebase$x-$alignmentnumber-*.pdb $template.pdb ###strings for variables are provided when script is initialized. ###code to extract metal coords for S_0001_$x-4-*.pdb done fi chimera-command-script.cxc: open arg1 open arg2 align model #1 to model #2 on specific atoms save arg1-new-filename.pdb close exit if someone would like a follow-up email with my attempt at chimera python sctipt using runcommand I'm very happy to supply that as a foundation to help fix, I just thought this one is easier to fix since it is really close, the script works but only for 1 pdb at a time. Apologies for bad scripting terminology and confusion with python, I've had to teach coding to myself so I might have misused terms. Thanks for any help that can be given, Ryan

4 6

volume threshold-level
by Dmitry Semchonok 05 May '22

05 May '22

Dear colleagues, Is there a tool in chimeraX that can set the correct volume threshold level when the Molecular weight of the molecule is known? Thank you! Kind regards, Dmitry

3 2

transparency vs. opacity
by Pranav Shah 04 May '22

04 May '22

Hi Elaine, I am trying to control the opacity/transparency of maps..however it seems to me that these two different concepts within the framework although they are used to achieve the same effect... My understanding is that transparency controls the surface being displayed whereas opacity controls the opacity of the color assigned to the surface. Is there room to unify these two concepts in ChimeraX? On an operational level, how do I control the opacity of a color in chimeraX commandline? Currently I am assigning colors based on hexcodes for specific shades... but there isnt a way to take into account the opacity of that shade with hexcodes only... 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 1

fitmap
by Dmitry A. Semchonok 04 May '22

04 May '22

2 1

Color by RMSD for nucleic acid
by Rundlet, Emily 03 May '22

03 May '22

Hi ChimeraX developers, Is there a way to color nucleic acids by seq_rmsd? When I use the following, no atoms are colored. mm #1 to #2 matrix Nucleic showAlignment true color byattribute seq_rmsd #2 Thank you in advance for your help! -Emily ________________________________ Email Disclaimer: www.stjude.org/emaildisclaimer Consultation Disclaimer: www.stjude.org/consultationdisclaimer

3 3

security bug in ChimeraX 1.1 and earlier on WIndows
by Greg Couch 03 May '22

03 May '22

FYI, ChimeraX uses the Qt user interface toolkit, and recently a security bug was found in it on Windows. It affects ChimeraX 1.1 and earlier. See https://kb.cert.org/vuls/id/411271 for details. Our recommended fix is to update to the current version of ChimeraX. -- Greg

1 0

Help pages tool hyperlink from Tool index
by William Hofsøy 02 May '22

02 May '22

Hi, I am currently writing some help pages for my tools and noticed that on the Tool index page in the chimerax help pages my tools get listed but not hyperlinked to the pages I write. Is there a way I can fix this? I also noticed that my commands are not listed here. --William

2 1

Dali server alignment
by HONG ZHAN 02 May '22

02 May '22

Dear all, I am trying to align molecules based on Dali server output. However, I can’t download the superposition results from the Dali server webpage (or anyone know?), but I can generate an alignment file with 2D structural alignment from the Dali server. Is there a way to use matchmaker to superpose molecules based on output alignment from Dali server? How to run structure conservation calculation to color the molecule? If I just give Dali’s alignment file, it still calculate conservation based on sequence not structure. Best, Hong

3 6

Re: [chimerax-users] ChimeraX question
by Tom Goddard 29 Apr '22

29 Apr '22

Hi Ryan, ChimeraX has a "morph" command. Here's an example using it open 2vaa open 2vab matchmaker #2 to #1 morph #1,2 save morph.pdb model #3 allCoordsets true Morphing of course only contains the atoms that are in both structures. So if you have an unbound and a bound state, and the bound tapasin is only in one structure then it will not be included in the morph since there is nothing to morph it to in the unbound state. You can delete chains that the two structures do not have in common before morphing, or you can use the same true option to the morph command "morph #1,2 same true" which will ignore chains which do not appear in both structures. Tom > On Apr 29, 2022, at 9:28 AM, Kissinger, Ryan (NIH/NIAID) [C] <ryan.kissinger(a)nih.gov> wrote: > > Hi Tom, > > I’m trying to create a morph animation in ChimeraX and I am having a lot of trouble finding decent tutorials online. I have pdb entries for unbound MHC1 and Tapasin and bound MHC1 and Tapasin. If possible I would like to morph between the bound and unbound forms. I would like to do this with ribbon and the atomic models. Any advice? > > Best Regards, > > Ryan

2 1

Re: [chimerax-users] ChimeraX crossfade
by Elaine Meng 28 Apr '22

28 Apr '22

> On Apr 27, 2022, at 9:43 AM, Daisy Sassoon <DES867(a)student.bham.ac.uk> wrote: > > Hi Elaine, > I hope you are well. > I am currently making an animation using chimeraX and am having some issues using the crossfade command. Crossfade will successfully fade colour changes until I try and record the animation. When using movie record/encode, the crossfade function blacks out the entire screen. I have tried extending the wait times after but this does not change anything. > Do you have any advice? > > My code is shown below: > [... edited out by Elaine ...] > > Many thanks, > Daisy > > Sent from Mail for Windows Hi Daisy, I don't know why it doesn't work for you. I tried your script and for me, the recorded movie looks the same as what is shown interactively. Unless you are including data that needs to remain private, it is best to send questions to chimerax-users(a)cgl.ucsf.edu so that any other experts can respond, or if it is a bug, use Help... Report a Bug instead of sending e-mail. (Report a Bug will still send notifications to the team, including any information you type into the dialog plus other information like what ChimeraX version you are using and on what type of computer. It may be an issue with the graphics on your specific system.) I'm CC-ing chimerax-users(a)cgl.ucsf.edu on this reply but omitting your script in case it needs to remain private. However, here are some specific notes on the script: (1) the "view 3" command causes an error so I had to comment it out of your script to try it (2) there is no reason to "select all" unless you really want a green outline around everything, including the 2D label text (3) although your "crossfade 100" command works fine for me both with and without recording, you could also try using "movie crossfade frames 100" ... however, the results are slightly different. The crossfade command shows movement at the same time as the fade, whereas the movie crossfade command does not show any movement during the color fade. They are both valid commands, just different ones. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crossfade.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/movie.html#crossfade> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

3 2

Apple silicon (M1 chip) native version?
by Jeffrey D. Hartgerink 28 Apr '22

28 Apr '22

Are there any plans for an Apple Silicon (M1 chip) native version of ChimeraX? While things work ok via the Rosetta emulator, it would be great to have the performance from a native app. -------------------------------------- Jeffrey D. Hartgerink, Ph.D. Prof. of Chemistry and Bioengineering Rice University, MS 602 6100 Main Street Houston, TX 77005 jdh(a)rice.edu / 713-348-4142 hartgerink.rice.edu

4 8

Can not save image as tiff format
by 张宁 27 Apr '22

27 Apr '22

Hello ChimeraX group, I want to save the image as tiff format, but it gives me the error "No map chosen to save", could you please help me address this issue? here are two screenshots. Thanks, Ning

3 2

Re: [chimerax-users] [Chimera-users] Questions in ChimeraX comparing with Chimera
by Elaine Meng 27 Apr '22

27 Apr '22

Dear Long Gui, (1) There is no way to open more than one session file in the same instance of ChimeraX, sorry. You can open multiple data files, of course, and have multiple maps, structures, etc. all at the same time, just not from multiple session files. (2) I'm told that the current way to show solid style (also called image style in ChimeraX) planes with zero transparency is to use command volume #2 colormode l8 (the last thing is the letter L except lowercase l and the number 8). See image display options: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#dispsolid> Theoretically the following command should also work but currently does not: volume #2 transparency 0 ...although a low almost-zero number should work: volume #2 transparency 0.01 See general display options: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#general> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 27, 2022, at 11:25 AM, Long Gui via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear Chimera users, > > I have been recently transferring to ChimeraX from the conventional Chimera and I am currently struggling with two features existing in Chimera but not in ChimeraX. > > • How could I combine two or several different ChimeraX files? I have been doing in Chimera as I was opening new chimera files by "Files...Open...", this is a window pop-up as the following and if I click "No", the new Chimera will be added to the cold Chimera as the old one was not closed. However, when I performed the similar operation in ChimeraX, there is no such window and the new ChimeraX would REPLACE the old one. I wonder if there is a way (probably using command to open? but I did not find the correct open options.) to open the new ChimeraX without closing the old one? > <save.png> > • I am also working with tomogram slices and cellular segmentation. Previously, in Chimera I can set this Transparency value to 0 and the Plane of the tomogram will be totally opaque. Now in ChimeraX I have used the command "transparency #2 0" (#2 is the tomogram files) but it still look quite different from my previous images in Chimera. Is there a way to set it up in ChimeraX so it could look similar as before? > <Transparency.png> > > Thanks again and I am very grateful if any advice or help could be provided. > > Long Gui, Ph.D. > Postdoc Researcher, Nicastro Lab > University of Texas Southwestern Medical Center

1 0

Identifying residues based on PAE plot?
by mailman-bounces＠cgl.ucsf.edu 27 Apr '22

27 Apr '22

From: "Jan Gebauer" <jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de>> Subject: Identifying residues based on PAE plot? Date: April 27, 2022 at 3:04:30 AM PDT To: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> Reply-To: "Jan Gebauer" <jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de>> Hi everyone, love the "new" work in the dailys for ChimeraX and visualising the PAE and pLDTT scores. As I calculate my AF structures on my own, this helps a lot to analyses the structures. I have one question/suggestion however: If I select a region in the PAE plot, it gets coloured in the the "3D-view", however, I found no way to actually get the residues number or a proper selection for the coloured residues. Is there a way? I'd like to colour multiple selections differently... Another nice feature would be a pLDTT plot, as this enables easier detection of unordered stretches... As always: Many thanks for all the good work! Best Jan -- Dr. Jan Gebauer | 💎 Head of C2f |🔬 Member of AG Prof. Baumann Institut für Biochemie | University of Cologne Zuelpicher Str. 47 | 50674 Cologne | Germany 📞 +49 (221) 470 3212 📠Fax: +49 (221 470 5066) 📧 jan.gebauer(a)uni-koeln.de <mailto:jan.gebauer@uni-koeln.de> 🌐http://px.uni-koeln.de/ <http://px.uni-koeln.de/> 💎Visit the Cologne Crystallisation facility (C2f) !🌐http://c2f.uni-koeln.de/ <http://c2f.uni-koeln.de/>

2 1

Trouble running ChimeraX 1.3 on Windows 7
by Yu Zhou 27 Apr '22

27 Apr '22

Hi there, I got this error message "api-ms-win-core-path-l1-1-0.dll is missing" when i tried to run ChimeraX 1.3 after installation. My OS is Window 7 and I have no trouble running ChimeraX 1.2.5. I greatly appreciate your help. Yu Zhou

2 1

Unable to restore session: need to update bundle
by Rafael Molina 27 Apr '22

27 Apr '22

Dear ChimeraX staff, I cannot restore a ChimeraX session and ChimeraX suggests to update atomic bundle to version 1.31 or newer (have 1.13.2). When I go to all bundles (https://cxtoolshed.rbvi.ucsf.edu/apps/all <https://cxtoolshed.rbvi.ucsf.edu/apps/all>) I cannot find the way to update it properly. Could you help me to fix the error? Thx ---------------------------------------------------------- Rafael Molina, PhD Dept. Crystallography & Structural Biology. Institute of Physical Chemistry Rocasolano Spanish National Research Council (CSIC) Serrano 119. 28006-Madrid. Spain Phone: +34 91 561 94 00 ext. 961121 E-mail: rmolina(a)iqfr.csic.es <mailto:rmolina@iqfr.csic.es> My Research Gate Profile <https://www.researchgate.net/profile/Rafael-Molina-11> ----------------------------------------------------------

2 1

Re: [chimerax-users] [Chimera-users] Tomogram display
by Elaine Meng 26 Apr '22

26 Apr '22

Hi Shen, If you are asking whether ChimeraX has similar features to Chimera: (1) yes, ChimeraX has a volume viewer tool and "volume" command for density maps, with many of the same options as Chimera <https://rbvi.ucsf.edu/chimerax/docs/user/tools/volumeviewer.html> (2) ChimeraX has the same fitting into maps as Chimera <https://rbvi.ucsf.edu/chimerax/docs/user/tools/fitmap.html> (3) ChimeraX also includes segmentation <https://rbvi.ucsf.edu/chimerax/docs/user/tools/segment.html> (4) similar to Chimera's Volume Tracer, ChimeraX has markers and links and tools for placing them into maps <https://rbvi.ucsf.edu/chimerax/docs/user/tools/markerplacement.html> Details between the two programs are not exactly the same, however. There may be some specific thing you need that still requires Chimera, but you can certainly use both programs. To ask questions about ChimeraX specifically, you may wish to use the other mailing list chimerax-users(a)cgl.ucsf.edu CC'd here. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 26, 2022, at 5:13 AM, Han, Shen via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Elaine, > I want to ask some questions regarding displaying tomogram in ChimeraX. is it possible to reveal the density in the tomogram and trace the objects throughout the tomogram (also docking model in the density) in ChimeraX? > Best wishes, > Shen > _________ > Dr. Shen Han > Postdoctoral Researcher > Max Planck Institute for Multidisciplinary Sciences > Department of Molecular Biology / Cramer Lab > Am Faßberg 11, Göttingen > 37077, Germany

1 0

Re: [chimerax-users] [Chimera-users] Creating Bonds between Models
by Elaine Meng 25 Apr '22

25 Apr '22

Hello Draven, You could continue to use Chimera for this, since there is a Join Models section in the Build Structure tool (in menu under Tools... Structure Editing). <https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/editing/editing.…> We are at this very moment working on adding this functionality to ChimeraX, so if you get today's daily build, you can form peptide bonds between different models with the command "build join peptide" -- it is not yet available as a graphical interface, however, and the kinks are still being worked out. There is a still a bug if you specify "phi" when the model that is being moved contains more than one chain. If you want to specify "phi" but one of the models has more than one chain, use the "move" option to make the other model move instead. Here is the help for this brand-new command in my personal preview since it is not yet up on the website, although it should appear there tomorrow: <https://www.cgl.ucsf.edu/home/meng/chimerax/vdocs/user/commands/build.html#…> The ability to add other types of bonds (nonpeptide) between models is not available yet. You can combine multiple models into one and then form a bond, but that does not take care of positioning between the models like the joining capability above. Instead you would have to manually move the models into the proper positions first. Both Chimera and ChimeraX have a "combine" command to merge multiple models into one without repositioning. By the way, if you want to ask questions about ChimeraX specifically, there is a separate mailing list chimerax-users(a)cgl.ucsf.edu CC'd here. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 25, 2022, at 12:37 PM, Draven Houser via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello, > I am trying to build a structure in chimeraX that is a combination of several other known structures. To do this I need to be able to create bonds between different models in the software, but this doesn't seem to be possible for the moment. Can anyone suggest a workaround for this? Thanks! > Best regards, > Draven Houser

2 3

Re: [chimerax-users] [Chimera-users] Open Castp file in Chimera X
by Tom Goddard 21 Apr '22

21 Apr '22

Hi Bixia, You will need to download the read_castp.py file from that web page. Then if it is your downloads directory you would use open ~/Downloads/read_castp.py In other words you have to tell it exactly where the file is unless it is in the directory where you downloaded the file. Also you can use the ChimeraX "cd" command to change to a new current directory in ChimeraX. Best to email this question to the ChimeraX mailing list instead of the Chimera mailing list. Tom > On Apr 21, 2022, at 4:42 PM, Zhang, Bixia via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Good afternoon, > I am trying to open .poc file from CASTP server in Chimera X. And I found this chimeraX recipehttps://rbvi.github.io/chimerax-recipes/castp/castp.html <https://rbvi.github.io/chimerax-recipes/castp/castp.html>. However, when I used the command open <help:user/commands/open.html> read_castp.py, it saidNo such file/path: read_castp.py. I am working on a Linux unbuntu box and I don't know if this is making any difference. Could you please help with this issue? > Thank you so much! > Best, > Bixia > > Read CASTP pockets file - ChimeraX Recipes <https://rbvi.github.io/chimerax-recipes/castp/castp.html> > We for the ChimeraX atom specifier from chain identifier, residue number and atom name. For example, the above lines are for atoms /A:45@NH2, /B:27@O, /B:27@CG1 in ChimeraX syntax belonging to pockets 2, 1 and 1. > rbvi.github.io <http://rbvi.github.io/> > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users>

2 1

Re: [chimerax-users] palettes and color keys
by Martti Tolvanen 21 Apr '22

21 Apr '22

A followup question regarding palettes and color keys: Is there any way to create two color keys for two different properties or for two different models? My motivation to ask this stems from a dimer model I got from AlphaFold multimer. When I use the default alphafold palette, the individual monomers are hard to see, most of the interface being in the dark blue, marking highest confidence. I can apply a different palette to one of the chains, but it would be also nice to show the color keys for both palettes. Martti Tolvanen Lecturer in Bioinformatics U of Turku, Finland -----Original Message----- From: chimerax-users-request(a)cgl.ucsf.edu [mailto:chimerax-users-request@cgl.ucsf.edu] Sent: 12. huhtikuutata 2022 22:00 To: chimerax-users(a)cgl.ucsf.edu Subject: ChimeraX-users Digest, Vol 64, Issue 15 Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users or, 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..."

2 2

ChimeraX command for rmsd color range in angstrom
by Dario Passos 20 Apr '22

20 Apr '22

Dear Chimera community, does anyone know how to add a range of values for the rmsd colors in Chimera X? Something like this (below) in angstrom: => *color byattribute seq_rmsd #1 palette blue:white:red threshold 0:3;6* Thanks, Dario

2 2

Toolshed backend update
by Greg Couch 19 Apr '22

19 Apr '22

FYI, the ChimeraX toolshed will be down this evening (10 p.m PDT, 5 a.m. GMT) to upgrade the back-end. If all goes well, it will be back up within an hour. There should be no user visible changes after the update. However, the back-end change will allow Bundle developers to submit bundles that have commas in the dependencies. -- Greg

1 0

Re: [chimerax-users] Render psuedobonds for RMF models?
by Tom Goddard 19 Apr '22

19 Apr '22

Hi Matthew, Yes. The coarse grain models made from reading RMF files create spheres that are actually atoms, and any atoms can be connected by pseudobonds. I don't know much about RMF in Chimera and ChimeraX. Ben Webb and Conrad Huang worked on that and Conrad retired 2 years ago. It may be that reading RMF creates pseudobonds that are specified in the RMF file. Another way to create pseudobonds is to open a pseudobond file https://www.cgl.ucsf.edu/chimerax/docs/user/pseudobonds.html#pbfiles <https://www.cgl.ucsf.edu/chimerax/docs/user/pseudobonds.html#pbfiles> For that you need to figure out the names of the "atoms" (which may represent coarse grain beads) you want to connect. You can open the RMF and hover the mouse over a sphere and a popup will show its name. Also the ChimeraX distance command can create pseudobonds https://www.cgl.ucsf.edu/chimerax/docs/user/commands/distance.html Tom > On Apr 19, 2022, at 8:41 AM, Hancock, Matthew wrote: > > This Message Is From an External Sender > This message came from outside your organization. > > Hi Tom, > > I am a UCSF graduate student in Andrej Sali's group and have a question about Chimera/ChimeraX functionality. I am curious if it is possible to render psuedobonds for multi-scale structures that are read from RMF files. Similar to how it can be done for pdb structures. > > Best > Matthew

1 0