- ChimeraX-users - RBVI Mailing Lists

Fwd: how to fix this.... it is windows machine.
by Eric Pettersen 11 Aug '23

11 Aug '23

> Begin forwarded message: > > From: Krishnan Raman <RKrishnan(a)BIOCRYST.com> > Subject: how to fix this.... it is windows machine. > Date: August 11, 2023 at 12:20:16 PM PDT > To: "chimerax-users-owner(a)cgl.ucsf.edu" <chimerax-users-owner(a)cgl.ucsf.edu> > > > > Krishnan Raman > Executive Director, Structural Biology > BioCryst Pharmaceuticals > > > > > CONFIDENTIALITY NOTICE > > This email, including any attachments, may contain confidential or legally privileged information that is intended only for the individual or entity to whom it is addressed. If you are not the intended recipient, please be advised that any dissemination, distribution or copying of this email and any attachment is strictly prohibited. If you have received this email in error, please reply to the sender so that BioCryst Pharmaceuticals, Inc. can take corrective measures and then permanently delete this email and any attachment, including any printed copies. Thank you. >

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Regarding Volume Morph Issue
by Chen, Shin-Fu 11 Aug '23

11 Aug '23

Hello, I hope this message finds you well. I am currently working on creating a movie using the "volume morph" command based on ten sets of mrc files. I have encountered an issue that I would appreciate your assistance with. Prior to applying the "volume morph" command, I have utilized the "color near atoms" option to assign colors to the visualization. However, after executing the "volume morph" command, the previously assigned colors are reset to a default single color. I am reaching out to seek guidance on resolving this issue. Your insights and advice would be greatly appreciated. Thank you for your attention to this matter, and I eagerly await your response. Best regards, Shin-Fu Shin-Fu Chen, Ph.D. Postdoctoral Fellow Department of Biochemistry and Molecular Biology McGovern Medical School University of Texas Health Science Center Houston 6431 Fannin St | MSB 6.326 | Houston, Texas 77030

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Re: [Chimera-users] making composite map using vop maximum command
by Elaine Meng 10 Aug '23

10 Aug '23

Hi, In ChimeraX it is documented as "volume maximum" (even though I believe that "vop maximum" like in the older program Chimera could be used). Also if you want to ask about ChimeraX specifically, there is a different email address, chimerax-users(a)cgl.ucsf.edu -- I CC'd it here so you don't need to do anything this time. Here is the ChimeraX "volume maximum" help link: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#maximum> For example, if your maps are #2 and #3, you can create a new map containing the maxima of their two values with ChimeraX command: vol max #2,3 ... but there are many additional options that could also be included in that command, so you should check the help link above to see if you want to use any of them. 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 7, 2023, at 2:20 PM, ytakagi--- via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi > I want to make a composite map using two locally refined maps. I tried Phenix but did not work well. So, I like to do it by Chimera. Apparently, a composite map can be made using Chimera's vop maximum command. But I could not find the instruction of how to do it. Can you tell me how to do it? > Thanks

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Spherical mask
by Grundmann,Lorenz Emanuel 10 Aug '23

10 Aug '23

Dear chimerax-team, I am looking into a possibility to generate a spherical volume in chimerax that I can then use as a spherical mask for focused 3D classifications and signal subtractions. For my specific need, a sphere would be the ideal shape. So far I managed to generate a surface model using the ‘shape sphere’ command, to place it to the region of interest and resampling it onto the coordinate system of my protein of interest. Is there any possibility to transform the surface model into a (binarized) volume? Best, Lorenz

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Re: Advice on handling cofactor-protein electrostatic interactions
by Boaz Shaanan 08 Aug '23

08 Aug '23

Thanks Elaine, I'll do just that. Cheers, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan(a)bgu.ac.il Phone: 972-8-647-2220 Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________ From: Elaine Meng <meng(a)cgl.ucsf.edu> Sent: Tuesday, August 8, 2023 11:57 AM To: �� <bshaanan(a)bgu.ac.il> Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject: Re: [chimerax-users] Advice on handling cofactor-protein electrostatic interactions Hi Boaz, If you use Coulombic it will automatically calculate the charges, as in my example of 1qs0 with the TPP residue. I.e. you don't have to do it in a separate step first, and in fact it may be better if you do not: if you use Add Charge first, it will also add hydrogens and make the surface a lot bumpier. If you just use Coulombic the hydrogens are added only on a temporary copy that is in memory, not on your model, and the coloring will be applied to the smoother molecular surface without hydrogens. You just need to substitute the cofactor residue name for ":tpp" in my example, if it is not TPP. 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 8, 2023, at 7:09 AM, Boaz Shaanan via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Hi Elaine, > > Thanks a lot for the detailed reply and (as always) very helpful suggestions. I'll experiment first with the Chimerax coulombic surfaces and trick to include the cofactor. This sounds attractive, certainly for the TDP case as a starting point. As for derivatives of TDP, which are already included in the pdb, I guess I should follow the 'Add Charges' guide, right? > > Thanks again. > > Boaz > > > Boaz Shaanan, Ph.D. > Dept. of Life Sciences > Ben-Gurion University of the Negev > Beer-Sheva 84105 > Israel > > E-mail: bshaanan(a)bgu.ac.il > Phone: 972-8-647-2220 > Fax: 972-8-647-2992 or 972-8-646-1710 > > > > > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Sent: Monday, August 7, 2023 10:17 PM > To: �� <bshaanan(a)bgu.ac.il> > Cc: chimerax-users(a)cgl.ucsf.edu <chimerax-users(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] Advice on handling cofactor-protein electrostatic interactions > > Hi Boaz, > This answer addresses coloring by electrostatic potential (ESP). Calculating the electrostatic interaction per se (energy?) is somewhat different and not something that ChimeraX does. > > ChimeraX can color some surface, which could be a molecular surface, by the values in a 3D map, which could be electrostatic potential (ESP). See "color electrostatic" > <https://imsva91-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%…> > > The ESP map can come from a Poisson-Boltzmann calculation (APBS, DelPhi, others) or from a more simplistic Coulombic calculation which can be done directly in ChimeraX. > > Poisson-Boltzmann calculations require atomic coordinates, partial charges, and radii, but the different programs differ in how you input these values. > > If I recall correctly, APBS takes as input a pqr file (q means charge, r means radii) which would usually be generated by PDB2PQR, but you said PDB2PQR throws out the nonstandard residues like cofactors, I guess because it doesn't have charges for them. ChimeraX assigns radii and can assign atomic partial charges (via lookup table for standard residues and Antechamber calculation for nonstandard residues like cofactors). However, ChimeraX does not write pqr format. Also in ChimeraX, these partial atomic charges are for all atoms (i.e. all hydrogens explicit) and not a united-atom model (in which hydrogens on carbons are merged with those carbons so that they become implicit) which is often used for Poisson-Boltzmann calculations. So if you wanted to go the APBS route, in ChimeraX you would add hydrogens and charges, then save the cofactor radii and atomic partial charges (atom attributes "radius" and "charge") in the attribute file format, and if you were using a united-atom charge model, manually generate united atoms from CH, CH2, and CH3 groups in the cofactor by adding the hydrogen charges to those of the carbons where they are attached and figuring out the appropriate united-atom radii, then reformat the cofactor atom coordinates, radii and charge values into pqr format and then add these lines to your protein pqr file from PDB2PQR, then use the resulting combined pqr file as input to APBS to get the ESP map that includes cofactor contributions. > > Actually I don't even know if APBS would accept that pqr file or not, but that is what I imagine you would try. So let's assume the APBS calculation will run using that pqr file. > > Then you would open the APBS ESP map that includes cofactor contributions in ChimeraX and color the molecular surface. If the cofactor is covalently attached to the protein then the protein molecular surface may already include it. However, if the cofactor is not covalently attached, you would need to tell ChimeraX specifically to lump it inside of the same surface as the protein with the "include" option of "surface" when you are calculating and displaying the molecular surface. > > The "coulombic" approach wil do more of these steps for you, given the "include" trick as well as the "surfaces" option of the "coulombic" command, but calculating ESP with the relatively simplistic Coulomb's law method. For example, 1qs0 chain A includes a noncovalently bound TPP residue and I could show the surface including the TPP and colored including its potential contribution: > > open 1qs0 > surf include :tpp > coulombic surfaces #1.2 > > <https://imsva91-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%…> > <https://imsva91-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%…> > > See first image attached with :tpp selected (green outline surface patch) > > If you don't use the "include" and "surfaces" options in these commands, the surface will be redrawn to include only the protein part with the TPP outside of it, like other ligands and the Coulombic ESP will not include the TPP contribution. See second image attached. > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > <Screen Shot 2023-08-07 at 7.08.37 PM.png><Screen Shot 2023-08-07 at 7.12.43 PM.png> > > >> On Aug 7, 2023, at 4:10 PM, Boaz Shaanan via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: >> >> Hi, >> >> I would like to present effects of mutations around cofactors (TDP derivatives) on the protein - cofactors electrostatic interactions. I use APBS and chimerax to display the electrostatic surface potential of the protein, but since PDB2PQR eliminates the cofactor from the pqr file I need a tool for the cofactor surface potential. I'm wondering what tool I should use for this. Is it Antechamber+chimerax or something else? >> Is there by chance a demo for such scenario? >> I'd appreciate your advice. >> Cheers, >> >> Boaz >> >> >> Boaz Shaanan, Ph.D. >> Dept. of Life Sciences >> Ben-Gurion University of the Negev >> Beer-Sheva 84105 >> Israel >> >> E-mail: bshaanan(a)bgu.ac.il >> Phone: 972-8-647-2220 >> Fax: 972-8-647-2992 or 972-8-646-1710 >> >> >> >> >> _______________________________________________ >> ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu >> To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu >> Archives: https://imsva91-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%… > > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu > Archives: https://imsva91-ctp.trendmicro.com:443/wis/clicktime/v1/query?url=https%3a%…

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Re: [Chimera-users] Saving phi psi values to a text file
by Elaine Meng 07 Aug '23

07 Aug '23

Hi Prathvi, In Chimera there is no command to save attributes. Instead you have to use the Render by Attribute dialog's File menu as described in the bottom section of this page: <https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/render/render.ht…> In ChimeraX, as far as I know you can only save one attribute to a file at a time with the "save" command. However, it would probably work just to use the "save" command several times and then (outside of ChimeraX) concatenate the multiple files into one file afterward. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html#attributes> Another idea is that in ChimeraX you can list attribute values in the Log with the "info" command, e.g. info residues protein attribute phi So an alternative approach if you don't need the file to be in the attribute-file format is to use "info" multiple times and then save the Log contents to an HTML file with "log save" -- see help pages for those commands: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/info.html#residues> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/log.html#save> 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 5, 2023, at 10:14 AM, Prathvi Singh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Elaine, > > Is there a command to save the phi and psi angle values of each residue of a PDB file in a text file using UCSF chimera? > > I know we can do this in chimeraX using the command: save C:\myphi.defattr attrName phi format defattr model #1 > > Also, can we use chimeraX to save the phi and psi values in a single file? > > Thanks in advance >

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Query regarding selection
by Prathvi Singh 04 Aug '23

04 Aug '23

Hi Elaine, I want to select all the atoms except the backbone oxygen and nitrogen atom of residues 100.A to 120.A . Is there a command to do this in either chimera or chimeraX? -- Prathvi Singh, Research Fellow, Department of Biological Sciences & Bioengineering, Indian Institute of Technology, Kanpur-208016

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Pseudobonds question
by Aleksei Solomonov 02 Aug '23

02 Aug '23

Dear ChimeraX Developers, I apologize for disturbing you, I have a question, how can I make pseudobonds in ChimeraX similar to Chimera? I mean when I try to create hydrogen bonds, by default, in Chimera (Tools->structure analysis->findHbonds) they appear as lines (or sticks), connected to the structure (left image). But if I export the model and import it in ChimeraX bonds become "disconnected". The same appeared if I place H-bonds directly in ChimeraX (right image). If I select pesudobond, an option of changing its length manually is unavailable. The structure is attached if needed. [cid:image002.png@01D9C590.A8D2F3A0] Thank you in advance! Best regards, Aleksei

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Missing functions for scripting
by Vincent Mallet 28 Jul '23

28 Jul '23

Hello, Thanks a lot for the awesome tool ! I have a question about how to use some commands that are not yet included in the python API : for instance "measure volume". I can run it using a cxc with : */usr/bin/chimerax --script measure.cxc --nogui --exit* Where *measure.cxc *contains looks like : *open test.mrc volume #1 level 0.42 measure volume #1* I don't understand how to do the same with a python script. Is there some way to use chimerax.tools(measure area/volume) to get this tool to work from within a python script ? My use case is that I am running this measurement for different thresholds, and I would like those thresholds to depend on the value of previous thresholds, hence I need looping. For now, I am calling subprocess on the .cxc command above from a python script, but this means that I need to load the mrc every time... Thanks in advance for your help ! Best, Vincent

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Download ChimeraX
by songlu 26 Jul '23

26 Jul '23

Dear ChimeraX developers, Thank you for taking the time to read my email. I have a question about downloading ChimeraX and I hope you can help me. When I downloaded the MacOS version of the ChimeraX1.6 on the official website, I found that the download always failed. After trying to switch the browser and the network, it still doesn't work. Perhaps you can help me solve the problem or send me the installation package for the MacOs version of the ChimeraX1.6. I would greatly appreciate it. Looking forward to your reply. Sorry again for the delay in your valuable time. Wishing you a pleasant day. Yours respectfully, Songlu

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transparency for different selection
by Enrico Martinez 26 Jul '23

26 Jul '23

Dear ChimeraX users! I am dealing with the visualization of protein embedded into the plasmatic membrane (composed of water and lipids). Here is my script preset publication 1 rainbow protein palette $palette # for protein surface protein #color protein cornflower blue transparency 95 target s # for lipids surface :OL,PA,PE color :OL coral target s color :PA coral target s color :PE orangered target s hide bonds; hide atoms transparency 55 target s 1) I would like to set different values of the transparency for the surface of lipids and protein. For the moment I found only one possibility to set the transparency for the whole surface indicated above. Would it be possible to selectively apply a transparency command on the particular selection of the system ? 2) how would it be better to visualize the water in the same system in order to maintain the visibility of the protein ? Many thanks in advance Enrico

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How do you refine a structure with a new (or modified) amino acid residue in Isolde
by Trevor Sewell 25 Jul '23

25 Jul '23

Hi Everyone, I am adding residues (essentially modified cysteines ) to the polypeptide chain. e.g. HETATM 1 N2 PGR 0 1.743 -1.624 -0.731 1.00 0.00 N HETATM 2 C1 PGR 0 -0.077 -0.207 -0.018 1.00 0.00 C HETATM 3 C2 PGR 0 1.394 -0.544 0.203 1.00 0.00 C HETATM 4 C3 PGR 0 -0.485 0.927 -0.717 1.00 0.00 C HETATM 5 C4 PGR 0 -1.034 -1.073 0.503 1.00 0.00 C HETATM 6 C5 PGR 0 -1.840 1.189 -0.887 1.00 0.00 C HETATM 7 C6 PGR 0 -2.389 -0.810 0.331 1.00 0.00 C HETATM 8 C7 PGR 0 -2.794 0.323 -0.364 1.00 0.00 C HETATM 9 C8 PGR 0 2.379 0.585 -0.085 1.00 0.00 C HETATM 10 H1 PGR 0 1.529 -0.961 1.213 1.00 0.00 H HETATM 11 H2 PGR 0 0.232 1.599 -1.120 1.00 0.00 H HETATM 12 H3 PGR 0 -0.727 -1.940 1.035 1.00 0.00 H HETATM 13 H4 PGR 0 -2.145 2.053 -1.418 1.00 0.00 H HETATM 14 H5 PGR 0 -3.116 -1.477 0.733 1.00 0.00 H HETATM 15 H6 PGR 0 -3.837 0.527 -0.497 1.00 0.00 H HETATM 16 H7 PGR 0 1.655 -1.298 -1.705 1.00 0.00 H HETATM 17 H8 PGR 0 1.143 -2.449 -0.581 1.00 0.00 H HETATM 18 O18 PGR 0 3.393 0.026 -0.528 1.00 0.00 O HETATM 19 SG PGR 0 2.777 1.511 1.356 1.00 0.00 S HETATM 20 CB PGR 0 1.349 2.524 1.801 1.00 0.00 C HETATM 21 CA PGR 0 1.698 3.446 2.926 1.00 0.00 C HETATM 22 N PGR 0 0.565 4.254 3.182 1.00 0.00 N HETATM 23 C PGR 0 2.646 4.407 2.450 1.00 0.00 C HETATM 24 O24 PGR 0 2.145 5.309 1.717 1.00 0.00 O HETATM 25 O25 PGR 0 3.976 4.409 2.828 1.00 0.00 O HETATM 26 H9 PGR 0 1.980 1.252 -0.806 1.00 0.00 H HETATM 27 H11 PGR 0 1.044 3.140 0.942 1.00 0.00 H HETATM 28 H12 PGR 0 0.527 1.867 2.099 1.00 0.00 H HETATM 29 H13 PGR 0 2.043 2.881 3.803 1.00 0.00 H HETATM 30 H14 PGR 0 -0.245 3.721 3.480 1.00 0.00 H HETATM 31 H15 PGR 0 0.359 4.821 2.336 1.00 0.00 H TER My question is: How do I set up Isolde so that it can refine the structure? Many thanks, Trevor Sewell Disclaimer - University of Cape Town This email is subject to UCT policies and email disclaimer published on our website at http://www.uct.ac.za/main/email-disclaimer or obtainable from +27 21 650 9111. If this email is not related to the business of UCT, it is sent by the sender in an individual capacity. Please report security incidents or abuse via https://csirt.uct.ac.za/report-incident

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Regarding replacing Aspartate with Isoaspartate
by Protya, Satirtha 24 Jul '23

24 Jul '23

Hi Everyone, Hope this email finds you well. I am Satirtha Saha, an undergrad research assistant at UIUC. I am facing a new issue. In one of my peptide PDB file, I need to change the Aspartate Amino Acid with Iso Aspartate Amino Acid. I have been trying to do so, but not sure how to do that. Is there any way or package that can do that? Please let me know. Hope to hear from you soon. Have a great day. -- Yours sincerely Satirtha Saha He/Him/His Beloit College | Class of 2025 Triple Major | Biochemistry, Cognitive Science and Data Analytics Research Assistant | Sweedler Lab | UIUC Admissions Ambassador | Office of Admissions, Beloit College Funding Board Member | Beloit Student Government (BSG) +1(608) 473-6615<tel:+16084736615> Schedule an Appointment<https://admissions.beloit.edu/portal/chat?utm_source=www.beloit.edu&utm_med…> sahass(a)beloit.edu<mailto:sahass@beloit.edu> [Image][Image]

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Questions on Visualizing Chromatin Structure and Gene Expression in ChimeraX
by 刘致远 24 Jul '23

24 Jul '23

Dear UCSF ChimeraX Team, I am a big fan of your program and I have been greatly impressed with its capabilities. I want to express my deep appreciation for the "soft" visualization option provided in ChimeraX - the aesthetics truly appeal to me. I've been utilizing ChimeraX to visualize my chromatin structure data. While I'm aware this might not be one of the intended uses, when I simulated the 3D structure of chromatin as a protein's cif file, the result looked fantastic. Now I've encountered a challenge and I am hopeful that you might be able to provide some guidance. I am looking to represent gene expression as the size of the spheres in my chromatin structure, all in one figure. I am aware that Chimera has a method using "vdwdefine", essentially using the size of the B-factor to represent the atomic radius. Could you guide me on how to achieve this in ChimeraX? Furthermore, if I want to include multiple columns similar to the B-factor, how can I add them to the cif? Using the "defattr" command feels a bit cumbersome. It would be very convenient if I could pack a lot of dimensional information (such as the gene density of this chromatin segment, CG content, chromatin opening degree, etc.) into a single cif file. Do you have any suggestions or strategies on how to achieve these somewhat unconventional functionalities? Your assistance would be greatly appreciated. Thank you for your attention and I look forward to hearing from you soon. Best Regards, Zhiyuan Liu

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Fwd: depicting contacts
by Eric Pettersen 24 Jul '23

24 Jul '23

> Begin forwarded message: > > From: Krishnan Raman <RKrishnan(a)BIOCRYST.com> > Subject: depicting contacts > Date: July 24, 2023 at 9:50:11 AM PDT > To: "chimerax-users-owner(a)cgl.ucsf.edu" <chimerax-users-owner(a)cgl.ucsf.edu> > > Hi all, > Any ideas to depict a dramatic improvement(200 nm to femtomolar) in binding affinities before and after mutations(about seven) in chimerax? > II have tried contacts , swapaa etc. nothing seems dramatic enough for visuals > Thanks > > > Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for Windows > > > > > 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. >

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Fwd: RFdiffusion in ChimeraX?
by Tom Ferrin 24 Jul '23

24 Jul '23

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Swapaa doubt
by Krishnan Raman 24 Jul '23

24 Jul '23

Hi, How do I use swapaa to do mutations on seven to ten residues in one command? Thanks Krish Krishnan Raman Executive Director, Structural Biology BioCryst Pharmaceuticals CONFIDENTIALITY NOTICE This email, including any attachments, may contain confidential or legally privileged information that is intended only for the individual or entity to whom it is addressed. If you are not the intended recipient, please be advised that any dissemination, distribution or copying of this email and any attachment is strictly prohibited. If you have received this email in error, please reply to the sender so that BioCryst Pharmaceuticals, Inc. can take corrective measures and then permanently delete this email and any attachment, including any printed copies. Thank you.

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L-D isomers
by Íñigo Izal Azcárate 21 Jul '23

21 Jul '23

Hi everyone, Is there any way of changing the isomerism of protein residues from L to D? I use ChimeraX with students and it would be great to see what happens with some features of the structure like hydrophobicity after changing isomers. Thanks so much in advance Iñigo Izal Azcárate Personal de Apoyo a la Docencia, Coordinador del programa Science and Business Departamento de Bioquímica y Genética T: 948 425600, ext 6321 inizal(a)unav.es -- *Este mensaje puede contener información confidencial. Si usted no es el destinatario o lo ha recibido por error, por favor, bórrelo de sus sistemas y comuníquelo a la mayor brevedad al remitente. Los datos personales incluidos en los correos electrónicos que intercambie con el personal de la Universidad de Navarra podrán ser almacenados en la libreta de direcciones de su interlocutor y/o en los servidores de la Universidad durante el tiempo fijado en su política interna de conservación de información. La Universidad de Navarra gestiona dichos datos con fines meramente operativos, para permitir el contacto por email entre sus trabajadores/colaboradores y terceros. Puede consultar la Política de Privacidad de la Universidad de Navarra en la dirección: **https://www.unav.edu/aviso-legal* <https://www.unav.edu/aviso-legal>**** ** ** *This email message may contain confidential information. If you are not the intended recipient of this message or their agent, or if this message has been addressed to you in error, please immediately alert the sender by reply email and then delete this message and any attachments. The personal information included in email messages exchanged with employees of the University of Navarra may be stored in the database of your interlocutor and/or the servers of the University for the time-period stipulated by its internal information storage policy. The University stores such data for purely administrative purposes, to facilitate e-mail contact between its employees and third parties. The University of Navarra Privacy Policy may be accessed at https://www.unav.edu/aviso-legal <https://www.unav.edu/aviso-legal> ***** ** ** _Antes de imprimir este mensaje o sus documentos anexos, asegúrese de que es necesario. Proteger el medio ambiente está en nuestras manos. Before printing this e-mail or attachments, be sure it is necessary. _It is in our hands to protect the environment.__

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Re: Chimera X: Protein-Ligand Docking
by khawar siddiqui 21 Jul '23

21 Jul '23

Hi Tom,We were wondering if it is possible to include Protein-ligand docking in the next ChimeraX version. That will benefit lots of researchers also by having it within the same package. Thanks and best wishes Dr K Sohail Siddiqui,School of Biotechnology and Biomolecular Sciences (BABS),Room 420, Building D26,The University of New South Wales (UNSW),Randwick, High Street, Sydney, Australia. NSW 2052Office: +61 2 938 55193email: z3030204(a)ad.unsw.edu.au; sohailsiddiqui1995(a)yahoo.com best wishes Dr Khawar Sohail Siddiqui On Friday, 7 July 2023 at 11:25:48 am AEST, khawar siddiqui <sohailsiddiqui1995(a)yahoo.com> wrote: Hi Tom,That will be really great if the next ChimeraX version has the Animation tool so less experienced researchers who find command line difficult can prepare protein structure movies using simple clicks. Thanks a lot for considering the suggestion. Waiting eagerly for the next version with animation tool.The ChimeraX is an amazing visualization tool. Best wishesSohail Sent from Yahoo Mail for iPhone On Friday, July 7, 2023, 5:15 am, Tom Goddard <goddard(a)sonic.net> wrote: Hi Sohail, We have funding to develop a ChimeraX animation tool like the one in Chimera but better. It is part of a 4 year NIH grant that started about 9 months ago that funds a lot of the ChimeraX development. We have not started on the animation tool and it will probably take about 6 months to develop once we start on it. Tom On Jul 4, 2023, at 11:46 PM, khawar siddiqui via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: Hi Developers,ChimeraX is a great tool for protein researchers and a vast improvement on the previous Chimera. However, ChimeraX has one limitation for users who dislike command lines. Kindly incorporate the Animation movie maker facility in a New Version under Tools/utilities as was in the previous version. It was so quick and simple by using GUI. Thanks a lot Dr K Sohail Siddiqui,School of Biotechnology and Biomolecular Sciences (BABS),Room 420, Building D26,The University of New South Wales (UNSW),Randwick, High Street, Sydney, Australia. NSW 2052Office: +61 2 938 55193email: z3030204(a)ad.unsw.edu.au; sohailsiddiqui1995(a)yahoo.com Sent from Mail for Windows _______________________________________________ ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu Manage subscription:

2 2

Regarding Usage of ChimeraX for PDB file creation
by Protya, Satirtha 21 Jul '23

21 Jul '23

Hello, Hope this email finds you well. I am Satirtha Saha, an undergrad research assistant at UIUC. Currently, I am using ChimeraX for one of my research projects. I need to build structures and download the PDB files. I can do that for all L amino acid containing peptides, but I don’t know how to use ChimeraX for D amino acid containing peptides. For example, I have a sequence NWF. Now it is available in this standard L format and also in NdWF format. As ChimeraX is not case sensitive, I don’t know how I should give the command to build the structure with D amino acid containing peptide. Secondly, I have some peptides that have Amidation or NH2 at the C terminus. I don’t know how to add this to my structure. Please let me know how to solve this to issues. That will be really helpful for me. Have a great day. -- Yours sincerely Satirtha Saha He/Him/His Beloit College | Class of 2025 Triple Major | Biochemistry, Cognitive Science and Data Analytics Research Assistant | Sweedler Lab | UIUC Admissions Ambassador | Office of Admissions, Beloit College Funding Board Member | Beloit Student Government (BSG) +1(608) 473-6615<tel:+16084736615> Schedule an Appointment<https://admissions.beloit.edu/portal/chat?utm_source=www.beloit.edu&utm_med…> sahass(a)beloit.edu<mailto:sahass@beloit.edu> [Image][cid:image002.png@01D9BB19.9CD8CA10]

2 4

Matching ChimeraX color with the Adobe illustrator colors?
by Rayees Mattoo 20 Jul '23

20 Jul '23

Dear ChimeraX users, I am trying to match the colors of ChimeraX model to the Adobe illustrator drawing. I used Web safe colors to color my model in chimeraX and then used the same hex codes in the illustrator, but the colors did not match. Any thoughts or workarounds would be appreciated. Best Rayees

3 2

Re: Opening MTZ Files
by Elaine Meng 20 Jul '23

20 Jul '23

Hi Natalie, Everything I know on this topic is written in the documentation linked below, and yes, as it says therein, you do need to have Clipper installed. Then title of the section is "Open/Save Options from Clipper": <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#clipper> I can't think of anything else to say without getting more details from you. What is the problem? Which part are you confused about? What did you try? What happened? Did you follow the instructions in the link? Thanks, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Jul 6, 2023, at 9:14 AM, Natalie Walsh <natalie.walsh(a)slu.edu> wrote: > > Hello, I previously asked a question (sent to the wrong email, oops!) about not being able to use MTZ maps in Chimera X (I was using 1.17.1, I just installed 1.17.2 today and still have the same issues). These were the instructions previously provided: > > "The instructions of how to open MTZ files with ChimeraX are here: > > <https://urldefense.com/v3/__https://rbvi.ucsf.edu/chimerax/docs/user/comman… > > > "Opening an MTZ file requires specifying an already-open atomic structure with the structureModel option..." with example command, etc." > > I read through the like and am still confused. I have also installed the Clipper Plugin (although I am unsure if it was installed correctly) since I saw somewhere that might be needed. > > Thanks, > Natalie Walsh

4 5

Running ChimeraX in batch mode on Mac OSX
by Enrico Martinez 20 Jul '23

20 Jul '23

Hello Greg, In addition to my previous message regarding running Chimera-X on Ubuntu, I have a similar question regarding MacOSX. In fact I have a macbook pro equipped with the Mojave (10,14.16) which I used with ChimeraX-1.3 that worked well in no-gui mode (without any additional flags like --offscreen). I've tried more recent releases of Chimera-X and found that it has not worked with Mojave. Anyway, if I do an update would it be possible to use the latest ChimeraX on Mac without gui ? Many thanks in advance Enrico

2 1

colour palette of multiple models
by Enrico Martinez 20 Jul '23

20 Jul '23

Dear Chimera-X users ! I am performing visualisation of multi domain protein loaded in the Chimera-X as different pdbs. In the model panel each pdb coloured differently according to the model ID and everythings is OK for the first 11 models, while starting from the 12th all of them are colored in green (please see the screen-shot). Would it be possible to quickly change the auto-colouring of the multiple pdbs when I load all of them directly using chimerax workdir/*.pdb ? Many thanks in advance Enrico

3 8

Running ChimeraX in batch mode in the Ubuntu terminal
by Enrico Martinez 20 Jul '23

20 Jul '23

Dear ChimeraX users ! I have a quick technical question. Typically I run ChimeraX with a batch script in order to perform some manipulation with input pdb and print the output image / save chimera-X session. In my Ubuntu terminal I run it using: chimerax script.cxc where the script could be something like : ### open input.pdb # do some manipulation like view, orient etc save image.png exit ## It works OK but, while running from linux terminal I have a quickly open-closed Chimera-X window which is not very practical when I put this script in loop etc. Is there any possibility to fully suppress the Chimera-X gui when I run my script in batch mode from the terminal? Many thanks in advance Enrico

2 7

Feature request: support for MRC mode 12 (float16)
by Ricardo Righetto 20 Jul '23

20 Jul '23

Dear ChimeraX team, It seems that ChimeraX (tested version 1.6.1) does not yet support MRC data mode 12, corresponding to half-precision floating point (float16). This data mode is now supported in RELION-4 and IMOD, and is interesting to save storage in cryo-ET and subtomogram averaging workflows. Would it be possible to implement support for reading and writing this MRC data mode in ChimeraX? Thank you! Best wishes, -- Ricardo Diogo Righetto

2 3

Q3 Score Calculation Tool ChimeraX that is similar to MapQ Plugin in Chimera
by Thu Nguyen 19 Jul '23

19 Jul '23

Good afternoon, I am calculating the Q-Scores in cryo-EM density maps and found the MapQ Plugin <https://github.com/gregdp/mapq> in Chimera that does Q3-score calculation and visualization. I wonder if we have a similar plugin in ChimeraX that does Q-score calculation? Thank you very much. Best regards, Thu

2 5

Autodock Vina at ChimeraX
by ODA Natsuki 19 Jul '23

19 Jul '23

Dear all, Thank you for providing the license for ChimeraX. I have a question about ChimeraX for using Autodock Vina. Is it possible to use Autodock Vina at ChimeraX? I used to use Autodock Vina at Chimera before version of ChimeraX. I want to use Autodock Vina, so would you ask me the methods? Sincerely you. Natsuki ------------------------------------------------------------------ Name: Natsuki Oda Affiliation: Department of Life Science and Chemistry, Graduate School of Natural Science and Technology, Gifu University Student ID: number 1234521019 E-mail: oda.natsuki.i0(a)s.gifu-u.ac.jp ------------------------------------------------------------------

2 1

Question about energy minimization
by Luca Massaccesi 18 Jul '23

18 Jul '23

Dear Chimera team, Can you please tell me if it’s possible to do energy minimization with Chimera X as I used to in previous Chimera? I looked for it on the Chimera X page and in many tutorials but it looks like this tool was cut out of the software. Thank you very much for your help, Luca

2 2

view command to re-orient scene
by Enrico Martinez 17 Jul '23

17 Jul '23

Dear Chimera-X users! I would like to perform visualisation of the pre-oriented objects from a set of PDB filles. Briefly I load 20 pbs in chimera-x and the scene what I see, is depicted on the "initial.png" image attached to the mail. Then I need to orient it automatically in order that the scene would be perfectly parallel to the screen plane, as shown in the second enclosed image. What options for view command could be used to orient the object in the same way ? Many thanks in advance Enrico

2 1

mcopy command
by Matzov Donna 17 Jul '23

17 Jul '23

Hello, I'm trying to use the mcopy command (https://www.cgl.ucsf.edu/chimerax/docs/user/commands/mcopy.html) as such: mcopy #1 toAtoms #2 settings a However, I get the following error message: Unknown command: mcopy #1 #2 settings a Am I using the wrong syntax? I am using the latest chimerax release. Thanks, Donna Matzov, PhD Department of Structural Biology Weizmann Institute of Science The Shalev-Benami Lab<https://www.weizmann.ac.il/Structural_Biology/Shalev-Benami/home>

2 1

Slowing down a movie
by Leyre Marin Arraiza 17 Jul '23

17 Jul '23

Dear ChimeraX, I want to make a movie using ChimeraX, in which I can see the map of my protein complex rotating 360 degrees, plus a full rotation of the same map after zooming in. I managed to do so with the following command: movie record ; turn y 2 180 ; wait 180 ; zoom 1.5 ; turn y 2 180 ; wait 180 ; movie encode However, in the final .mp4 file I get, the rotation is quite fast. I would like to create the same movie, but with slower rotation. I have tried figuring it out reading through the guide and trying different commands, but I am not successful. Could you help me with this issue? Thanks in advance Best regards, Leyre Leyre Marin Arraiza PhD fellow University of Copenhagen Novo Nordisk Foundation Center for Protein Research Taylor Group Blegdamsvej 3B, Building 6, 6-1-10 2200 København N leyre.arraiza(a)cpr.ku.dk<mailto:leyre.arraiza@cpr.ku.dk> [CvwfJbQuv4S75bEAAAAASUVORK5CYII=] How we protect personal data<https://informationssikkerhed.ku.dk/english/protection-of-information-priva…>

2 2

bond: merging two models within new model
by Enrico Martinez 17 Jul '23

17 Jul '23

Dear Chimera-X users ! I need to fuse two models in the entire construction. Precisely having a water soluble domain with a linker in the first model #1 as well as transmembrane alpha helix segment in the #2 I load the both in chimera-x and then use the bond command with the aim to create a peptide bond between the last residue of the #1 and the first residue of the #2. Here is my command: # select the last residue from the core and the first residue from the TM helix; build join peptide #1:182@C #2:1@N move large The problem is that on the text step I will need to add the membrane in the TM part, but the orientation of the created construction is not optimal. How could I easily modify the mutual orientation between #1 and #2 ? I join the both initial pdbs to this message, in order that my model could be checked :-) Many thanks in advance Enrico

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Re: [Chimera-users] Chimera-X inteprhase of the AlphaFold
by Tom Goddard 17 Jul '23

17 Jul '23

Hi Enrico, The ChimeraX AlphaFold interface does not allow specifying your own structure template. But the ColabFold web server does allow this https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/Alph… using "template mode: custom" on that web page and follow instructions they list on that page for using custom templates https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/Alph… I have tried custom templates with AlphaFold in the past and it has never changed the predicted structure. AlphaFold only uses the template as a first guess at the structure then it does multiple rounds (by default 3 recycles) of creating new models. If AlphaFold is pretty confident about a different conformation than the template it simply replaces the starting structure with the conformation it prefers. Possibly if AlphaFold has low confidence in a prediction a template could bias it to get a different conformation but I've never seen that happen. This is a basic limitation of AlphaFold that it is not designed to optimize an existing structure. The input that dominates the calculation is the sequence and the deep sequence alignment that it computes, not template structures. Possibly AlphaFold could be prodded to predict different conformations by changing the deep sequence alignment to include just the sequences known to fold in the desired conformation and excluding sequences known to fold in a different conformation. Tom > On Jul 13, 2023, at 3:43 AM, Enrico Martinez via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear Chimera-X users! > > In parallel to the modeller, I am trying to use the Alpha fold > interface with the aim to full model starting from the sequence using > template. > > The problem is that I can not define manually which template I would > like to use for each prediction so the interphase takes its > automatically based on the input sequence and the final prediction is > not very precise. Would it be possible rather to specify a specific > pdb ID additionally to a given sequence ? > > Many thanks in advance > > Enrico > _______________________________________________ > Chimera-users mailing list -- chimera-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimera-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimera-users@cgl.ucsf.edu/ >

3 2

ChimeraX in Debian v-12
by Stephen P. Molnar 15 Jul '23

15 Jul '23

I would lie to install ChimaeraX on my Debian v-12 desktop. However, he installer requires libffl7 which is not available. Please advise. Thais in advance -- Stephen P. Molnar, Ph.D. https://insilicochemistry.net (614)312-7528 (c) Skype: smolnar1

2 1

Re: [Chimera-users] hiding a model slowly in ChimeraX
by Elaine Meng 14 Jul '23

14 Jul '23

Hi Andy! I added "in ChimeraX" to the subject line to make it more obvious to the Chimera users. We recommend sending ChimeraX questions to chimerax-users(a)cgl.ucsf.edu (CC'd here so you don't need to re-send) instead of chimera-users so that people don't get confused between the two programs - thanks! Here are some thoughts on how to do it in ChimeraX: (1) is anything in the view moving (rotation, translation, conformational change) while this model fades? If not, you can simply use "crossfade" or if you are recording a movie anyway, better to use "movie crossfade", in the script between where the model is shown and where it is hidden. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/crossfade.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/movie.html#crossfade> (2) if you want motions of the view or of individual models at the same time as the fading, then crossfade won't work. Instead you have to do something fancier. Instead of hiding the model you could try gradually changing its transparency from 0% to 100% over some number of frames. This requires combining the "transparency" command with a "perframe" command to iterate over different transparency levels, since you don't want to have to put in 100 (or more) transparency commands. For example, if the model is currently completely opaque (0% transparent) then you can make it completely transparent (100% transparent) over 240 image frames with something like roll y 0.1 perframe 'transparency #7 $1 target abcsp' range 0,100 frames 240; wait 240; ~perframe The "roll" command is only included above as an example so you can see how this fading works during motions. See the help pages for "transparency" and "perframe": <https://rbvi.ucsf.edu/chimerax/docs/user/commands/transparency.html> However, it will require experimentation with how you specify the other commands for the motion (view, turn, roll, zoom, coordset, etc.) in your command script to make this fading happen at the same time as those motions. Even experts don't get their movie scripts right on the first try; I usually have to change and re-run my script several times. I don't even add the movie-recording commands until after I get all the motions and display changes right. Carrying on from the example above, you can stop the roll and make the model opaque again with something like stop transparency #7 0 target abcsp You stay safe too! 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 14, 2023, at 3:09 PM, Sen, Anindito via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear Chimera X team, > > Is there a way I can hide one of the models in a ChimeraX session slowly (like fading it off) while making a movie. > > typically I use > > hide #7 model > > 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 > Tel. 979-458-9881 > fax: 979-847-8933 > http://microscopy.tamu.edu

1 0

getting RSCC validation scores
by Das, Abhinaba 14 Jul '23

14 Jul '23

Hi ChimeraX community: I’m trying to get real space correlation coefficient value of map-model fit as done in this paper from DiMaio’s group https://elifesciences.org/articles/17219 (Table 2, RSCC validation map column). It is possible to do so in Chimera but I’m not sure how. Although the alternative might be the Map-Q & Q-score plugin in chimera (or Model-Map Q score in ChimeraX) from Greg Pintilie which “uses a real-space correlation approach to assess the resolvability of each model atom in the map” (-http://doi.org/10.1038/s41592-020-01051-w), I would like to get the RSCC values. Is it possible to obtain those values? Thanks in advance for any advice. -abhi

2 1

installation problem with MacOS
by Fabienne Charbit-Henrion 13 Jul '23

13 Jul '23

Hello! I tried to install Chimera X on my Macbook (2016), with MacOS Sierra, but i have this message: [image: image.png][image: image.jpeg] "Image damaged" is there an older release I should install? I tried 1.6 and 1.5 i SO hope it will work!! thanks a lot for your help Fabienne CHARBIT-HENRION

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Re: [Chimera-users] Chimera-X inteprhase of the AlphaFold
by Elaine Meng 13 Jul '23

13 Jul '23

Hello, Since this is a ChimeraX question it should go to chimerax-users(a)cgl.ucsf.edu instead of chimera-users(a)cgl.ucsf.edu (we don't want to confuse the Chimera users). But since the answer is short I will try to give it now: sorry, there is no ChimeraX option to control which template(s) the alphafold calculation uses. There is an option "Use PDB templates when predicting structures" but that is only to control whether it uses any templates or not. Default is off, do not use any templates. <https://rbvi.ucsf.edu/chimerax/docs/user/tools/alphafold.html#options> 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 13, 2023, at 3:43 AM, Enrico Martinez via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Dear Chimera-X users! > > In parallel to the modeller, I am trying to use the Alpha fold > interface with the aim to full model starting from the sequence using > template. > > The problem is that I can not define manually which template I would > like to use for each prediction so the interphase takes its > automatically based on the input sequence and the final prediction is > not very precise. Would it be possible rather to specify a specific > pdb ID additionally to a given sequence ? > > Many thanks in advance >

1 0

Modeler interphase of the Chimera-x
by Enrico Martinez 13 Jul '23

13 Jul '23

Dear Chimera-X users ! I am trying to use the Modeller interphase of the Chimera-X, with the aim to model missed segments from the input PDB structure. I have very basic questions: 1) In the top, there is a Sequence Alignment dialog box but I don't understand how to provide the alignment there. Should it be the alignment of the sequence of the target pdb (template) ? If so, how could it be obtained supposing that I have i) a pdb with missing fragments as well as ii) the full sequence. Many thanks in advance Enrico

2 1

PDB coordinates missing--how to add residues to N-terminus
by stevensb＠ufl.edu 12 Jul '23

12 Jul '23

The first few N-terminus residues of a seq are grayed out in the PDB sequence viewer and are missing in the PDB chain. It is even possible for ChimeraX to make the peptide bonds to glue on the missing residues in the helix in accurate XYZ positions tacked on at N-terminus without resorting to generating an Alphafold model? I am also thinking ISOLDE won't work.

3 2

Problem using a python script to run chimeraX (installation?)
by Collignon, Bar /FR 12 Jul '23

12 Jul '23

Hello, I am picking up an old code that used chimera and updating it to use ChimeraX. Our code writes a python script file that looks like : import chimera from chimera import runCommand runCommand("open ../4ZKC_H_reduce.pdb") runCommand("swapaa LYS #0:11.B&:LYS lib dynameomics") runCommand("swapaa TRP #0:51.B&:TRP lib dynameomics") runCommand("write #0 ../4ZKC_H_reduce.pdb") and executes chimera --nogui --nostatus --script python_script.py I installed ChimeraX on Ubuntu 22.01 with the .deb from your website and "sudo apt install chimerax.deb" When i execute ChimeraX with my script, i get : available bundle cache has not been initialized yet Executing: runscript chim_4ZKC_H_reduce.py Traceback (most recent call last): File "chim_4ZKC_H_reduce.py", line 2, in <module> from chimera import runCommand ModuleNotFoundError: No module named 'chimera' Traceback (most recent call last): File "/usr/lib/ucsf-chimerax/lib/python3.9/site-packages/chimerax/core/scripting.py", line 84, in open_python_script _exec_python(session, code, argv) File "/usr/lib/ucsf-chimerax/lib/python3.9/site-packages/chimerax/core/scripting.py", line 61, in _exec_python exec(code, sandbox.__dict__) File "chim_4ZKC_H_reduce.py", line 2, in <module> from chimera import runCommand ModuleNotFoundError: No module named 'chimera' During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/usr/lib/ucsf-chimerax/lib/python3.9/site-packages/chimerax/core/__main__.py", line 747, in init run(sess, 'runscript %s' % script) File "/usr/lib/ucsf-chimerax/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/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/lib/python3.9/site-packages/chimerax/core/commands/runscript.py", line 38, in runscript open_python_script(session, open(script_file, 'rb'), script_file, argv=argv) File "/usr/lib/ucsf-chimerax/lib/python3.9/site-packages/chimerax/core/scripting.py", line 90, in open_python_script raise UserError('Error opening python file %s' % stream.name) chimerax.core.errors.UserError: Error opening python file chim_4ZKC_H_reduce.py I tried installing chimera using pip but it installs Chimera (the one in python 2.7) and crashes during the installation. Any ideas on how to fix this? Did i do something wrong somewhere? Thanks you very much for your help, Bar Collignon

2 3

Chimera X: Gui based Movie making Function
by khawar siddiqui 06 Jul '23

06 Jul '23

2 2

color interior of helix on cartoons?
by Barrett, Susanna Elizabeth 06 Jul '23

06 Jul '23

Hello, On the old chimera, it was very simple to color the interior of cartoon helices, but I cannot seem to find the documentation for this on chimeraX. Could you please tell me how to do this? Thank you! Best, Susanna Barrett (she/her/hers) PhD candidate in chemistry at UIUC - Mitchell lab NSF Graduate Research Fellow Chemical-Biology Interface Training Program Fellow

3 3

Graphical Window
by Shubham Devesh Ramgoolam 06 Jul '23

06 Jul '23

Hi all, I hope you are doing well. If I hover my mouse over a structure in the graphical window of chimeraX, a short text is loaded revealing information about the residue/atom/bond my mouse is hovering on. I want to take advantage of this feature, but I want to perform a task different from the default one but still specific to the part of the structure my mouse is hovering on. As of now, I don't really know how to go about this and I am trying to locate the scripts that encode the original feature just so I can get an idea of how to go about this. Could you please help locate those scripts (if possible)? Regards, Shubham

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help
by Walton, Travis Steven 06 Jul '23

06 Jul '23

Dear ChimeraX, Please unsubscribe me from the mail list. Thanks. Travis ________________________________ From: chimerax-users-request(a)cgl.ucsf.edu <chimerax-users-request(a)cgl.ucsf.edu> Sent: Tuesday, July 4, 2023 3:00 PM To: chimerax-users(a)cgl.ucsf.edu <chimerax-users(a)cgl.ucsf.edu> Subject: ChimeraX-users Digest, Vol 79, Issue 2 Send ChimeraX-users mailing list submissions to chimerax-users(a)cgl.ucsf.edu To subscribe or unsubscribe via email, send a message with subject or body 'help' to chimerax-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimerax-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of ChimeraX-users digest..." Today's Topics: 1. Re: [Chimera-users] Opening MTZ files on Mac OS (Elaine Meng) 2. Coloring proteins by Ca rmsd when they have different sequences (Vorländer) 3. Re: Coloring proteins by Ca rmsd when they have different sequences (Elaine Meng) 4. Re: Coloring proteins by Ca rmsd when they have different sequences (Elaine Meng) 5. Extract settings/parameters from a chimerax cxs session file (alan.cheung(a)bristol.ac.uk) ---------------------------------------------------------------------- Message: 1 Date: Mon, 3 Jul 2023 19:24:07 -0700 From: Elaine Meng <meng(a)cgl.ucsf.edu> Subject: [chimerax-users] Re: [Chimera-users] Opening MTZ files on Mac OS To: Natalie Walsh <natalie.walsh(a)slu.edu> Cc: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu>, ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Message-ID: <56AC7019-083A-43B6-97DE-B674733A0561(a)cgl.ucsf.edu> Content-Type: text/plain; charset=us-ascii Hi Natalie, This is a ChimeraX question, although sent to the chimera-users list -- although unnecessary this time, for future reference please send chimeraX questions to the chimerax-users(a)cgl.ucsf.edu list CC'd here (we try not to confuse Chimera users with ChimeraX answers and vice versa). The instructions of how to open MTZ files with ChimeraX are here: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#clipper> "Opening an MTZ file requires specifying an already-open atomic structure with the structureModel option..." with example command, etc. 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 3, 2023, at 8:52 AM, Natalie Walsh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello, > > I am having troubles opening MTZ maps from PDB on ChimeraX 17.1. on Mac OS. I read somewhere that you need to download the Clipper plug-in. I went ahead and installed that (although I am not sure that I was successful) and am still struggling to open these files. > > Thank you, > Natalie Walsh ------------------------------ Message: 2 Date: Tue, 4 Jul 2023 14:02:10 +0000 From: Vorländer,Matthias Kopano <matthias.vorlaender(a)imp.ac.at> Subject: [chimerax-users] Coloring proteins by Ca rmsd when they have different sequences To: "chimerax-users(a)cgl.ucsf.edu" <chimerax-users(a)cgl.ucsf.edu> Message-ID: <3944043A-628C-43CD-8A65-67B361695EDB(a)imp.ac.at> Content-Type: multipart/alternative; boundary="_000_3944043A628C43CD8A6567B361695EDBimpacat_" Hi all, I would like to color proteins by the Ca-RMSD after aligning them, and found the Youtube tutorial on how to do this for proteins with identical sequence. However, I would like to compare structures from different species, as for example done in Figure 2 in this paper https://www.sciencedirect.com/science/article/pii/S0959440X16302408?via%3Di… . Is this possible in ChimeraX? Many thanks, Matthias

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Fourier transform tool in chimeraX?
by Das, Abhinaba 06 Jul '23

06 Jul '23

Dear ChimeraX community, I stumbled upon a link<https://www.cgl.ucsf.edu/chimera/data/downloads/1.2470/docs/ContributedSoft…> discussing a Fourier Transform tool in Chimera. However, I encountered an issue while trying to locate it in my Chimera version (running the command "start Fourier Transform" resulted in an error). My objective is to generate a Fourier space diffraction pattern of a helical reconstructed volume by performing its Fourier transform. I am curious to know if this functionality is available in either Chimera or ChimeraX. Could you kindly provide some guidance on this matter? Thank you in advance for any advice. Abhi

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Coloring proteins by Ca rmsd when they have different sequences
by Vorländer,Matthias Kopano 05 Jul '23

05 Jul '23

Hi all, I would like to color proteins by the Ca-RMSD after aligning them, and found the Youtube tutorial on how to do this for proteins with identical sequence. However, I would like to compare structures from different species, as for example done in Figure 2 in this paper https://www.sciencedirect.com/science/article/pii/S0959440X16302408?via%3Di… . Is this possible in ChimeraX? Many thanks, Matthias

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Extract settings/parameters from a chimerax cxs session file
by alan.cheung＠bristol.ac.uk 04 Jul '23

04 Jul '23

Hi All - apologies if this has been answered before, couldn't find it with search. I have a session file with very nicely formatted views/lighting/graphics settings, but i'd like to duplicate them for another (new) session. I can't remember what i set! And it's not in the log. Is there a way to get ChimeraX to return these values (or indeed, all parameters) for the current session? I imagine this might be useful generally too. Alan

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Re: [Chimera-users] Opening MTZ files on Mac OS
by Elaine Meng 03 Jul '23

03 Jul '23

Hi Natalie, This is a ChimeraX question, although sent to the chimera-users list -- although unnecessary this time, for future reference please send chimeraX questions to the chimerax-users(a)cgl.ucsf.edu list CC'd here (we try not to confuse Chimera users with ChimeraX answers and vice versa). The instructions of how to open MTZ files with ChimeraX are here: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#clipper> "Opening an MTZ file requires specifying an already-open atomic structure with the structureModel option..." with example command, etc. 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 3, 2023, at 8:52 AM, Natalie Walsh via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hello, > > I am having troubles opening MTZ maps from PDB on ChimeraX 17.1. on Mac OS. I read somewhere that you need to download the Clipper plug-in. I went ahead and installed that (although I am not sure that I was successful) and am still struggling to open these files. > > Thank you, > Natalie Walsh

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