- ChimeraX-users - RBVI Mailing Lists

chimerax python module - LigParGen tutorial
by mdigennaro＠uliege.be 07 Apr '21

07 Apr '21

Dear ChimeraX users, I am trying to follow this tutorial to get the proper residues: http://zarbi.chem.yale.edu/ligpargen/gmx_tutorial.html I have found chimera (0.4.7) as pip module, but it's written in python2 and therefore no longer maintained. Is there a chimerax module I can import? Pychimera is also available and could install it with python2, but it also show compatibility problems with python3 Is DockPrep a separate module? I have found this thread on the chimera forum which doesn't really answer the question: http://plato.cgl.ucsf.edu/pipermail/chimera-users/2014-July/010115.html Generally, how do I get unknown/custom residues (from LigParGen in this case) for Gromacs input files. Thank you for your support Marco ------------------- Marco Di Gennaro University of Liege

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Use symmetry information in Isolde
by Sean Connell 06 Apr '21

06 Apr '21

Hello I have a naive question about using Isolde to build a model into a cryoEM map generated with symmetry (ie. D4). Basically I don't understand how to rebuild a chain and have the changes reflected in the symmetry related chains when using a cryoEM map. Is it possible to use, for example, a NCS file (like symmetry_from_map.ncs_spec) generated by phenix in order to get Isolde to build simultaneously the NCS related chains? Or is there another way build symmetry related chains into a symmetrical cryoEM map? Thanks for any tips you have.

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An issue about chimeraX
by 祗俊生 02 Apr '21

02 Apr '21

Dear expert： I used "chimeraX 1.1 for windows 10 64-bit" to make animation. As can be seen in the figure provided in the attachment, the labels of hydrogen bonding distance overlapped when I played the animation. However, when I used "Tools-Structure Analysis-Contacts" to show the labels of "Contacts", these labels did not exhibit the above-mentioned problem when I played the animation. I wonder how to solve the problem of the label overlap regarding hydrogen bonds because I want to make a movie to show all of the hydrogen bonds. Moreover, I want to download "chimeraX 1.0 for windows 10 64-bit", but I can't find the download address of the old version. Many thanks!

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Re: [chimerax-users] Displaying silhouette around specific visual elements
by Tom Goddard 31 Mar '21

31 Mar '21

Hi Gustavo, Glad you noticed the smoothness of the surface. I made it smoother than the default. The surface came from the molmap command which computes a density map from the atomic model. That command uses a density map grid spacing of 1/3 the requested resolution by default, but I specified an extra option that used a grid spacing 1/8 of the resolution: open 2gbp molmap #1 8 gridSpacing 1 Also if you are doing this with a big molecule (100,000 atoms) the density map created may be very large and may be shown subsampled so the surface looks coarser. Make sure to set the "step" to 1 in the Volume Viewer panel so that it uses the full resolution of the computed map instead of step 2 which would use only every other grid point. One more pro tip about that image composition example. It only worked nicely because the atomic structure was completely behind the surface, so I could layer the surface on top. If part of the atomic model was behind and part in front (for example with a cryoEM map surface), then the layering would not work well -- the composite image would have the surface in front everywhere. Elaine's selection highlight approach can handle that situation with correct occlusions but the edging is not as nice as silhouettes. Tom > On Mar 31, 2021, at 1:00 PM, de Miranda Seabra, Gustavo <seabra(a)cop.ufl.edu> wrote: > > Hi Tom, > > This looks beautiful! Just one tangential question: How do you get such a smooth surface? Can you share the exact commands you gave? > > Thanks! > > -- > Gustavo Seabra > Assistant Scientist > Center for Natural Products, Drug Discovery and Development (CNPD3) > Department of Medicinal Chemistry > College of Pharmacy > University of Florida, Gainesville, FL, USA > From: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> on behalf of Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Tuesday, March 30, 2021 8:55 PM > To: Andre LB Ambrosio <andre(a)ifsc.usp.br <mailto:andre@ifsc.usp.br>> > Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> > Subject: Re: [chimerax-users] Displaying silhouette around specific visual elements > > [External Email] > Hi Andre, > > If you are willing to go to a little trouble you can get silhouettes on an atomic model beneath a transparent surface that has no silhouettes. You first save an image of the atomic model with silhouettes with no surface, then save an image of the transparent surface with no atomic model and no silhouettes, then overlay the second image on the first in a photo editor like Gimp. Below is Elaine's example done this way. The command to save the surface image with transparency for overlaying is "save transpsurf.png transparentBackground true". > > Tom > > Overlay of two images. > > > Atomic model image > > > Transparent surface image > > >> On Mar 30, 2021, at 3:11 PM, Andre LB Ambrosio <andre(a)ifsc.usp.br <mailto:andre@ifsc.usp.br>> wrote: >> >> Dear Elaine, that is excellent! It is the visual effect I was looking for indeed. >> Thank you very much for this and thank you Tom for the very detailed response and for the feature request ticket. >> Andre. >> >> Em ter., 30 de mar. de 2021 às 15:59, Elaine Meng <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> escreveu: >> Hi Andre, >> Sometimes you can approximately "fake" this effect by using the selection outline. It is not the same, however, as silhouettes; it will only go around the outside perimeter of the selected item(s). For example, if I have a molecule inside a map surface, I can make the surface transparent, select the atomic structure, and make the selection outline color black etc. as in these commands, resulting in the appearance in the attached image. >> >> open 2gbp >> molmap protein 8 >> trans 70 >> view >> set bgColor white >> select @* >> graphics selection color black >> >> I hope this helps, >> Elaine >> ----- >> Elaine C. Meng, Ph.D. >> UCSF Chimera(X) team >> Department of Pharmaceutical Chemistry >> University of California, San Francisco >> >> >> >> >>> On Mar 25, 2021, at 8:23 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>> >>> Hi Andre, >>> >>> It is not currently possible to display silhouettes on some models and not others. >>> >>> Several people have wanted this but I think it is complex to achieve. The silhouettes show boundaries where the depth in the entire scene changes abruptly. In order to have per-model silhouettes the ChimeraX GPU shader programs would need to compute an additional depth buffer separately for each model. Also the silhouette edges are not currently drawn at a specific depth. If per-model silhouettes were supported a stick model with silhouettes beneath a transparent surface needs to draw the silhouettes under the transparent surface so knowing the depth of the silhouette edge becomes important. When not using silhouettes the shader programs need to not compute the extra per-model depth buffers otherwise it would slow down rendering even when not being used. Adding these additional complexities to already complex graphics rendering shader programs have so far made this feature out of reach for our one graphics rendering developer (me). >>> >>> I made a feature request for per-model silhouette edges and perhaps in the future we will find a simpler way to implement it that makes it feasible. >>> >>> https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/4420 <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.rbvi.ucsf.edu_trac…> >>> >>> Tom >>> >>>> On Mar 25, 2021, at 10:09 PM, Andre LB Ambrosio <andre(a)ifsc.usp.br <mailto:andre@ifsc.usp.br>> wrote: >>>> >>>> Dear all, >>>> >>>> I wonder if it's possible to display silhouettes selectively in the same figure; for instance, displaying silhouettes only on structure representation (around sticks, spheres, cartoons and so on), but not around the maps or volumes that surround them. >>>> Many thanks in advance, >>>> >>>> Andre >>>> _ >> >> >> -- >> Andre LB Ambrosio >> Associate Professor, IFSC/USP - Brazil >> www.ifsc.usp.br/alba <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ifsc.usp.br_alba&d=…> >> _______________________________________________ >> 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://urldefense.proofpoint.com/v2/url?u=https-3A__plato.cgl.ucsf.edu_mai…>

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Displaying silhouette around specific visual elements
by Andre LB Ambrosio 30 Mar '21

30 Mar '21

Dear all, I wonder if it's possible to display silhouettes selectively in the same figure; for instance, displaying silhouettes only on structure representation (around sticks, spheres, cartoons and so on), but not around the maps or volumes that surround them. Many thanks in advance, Andre

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Re: [chimerax-users] [Chimera-users] Debug
by 안예림 30 Mar '21

30 Mar '21

As soon as I start Chimera, the error message appears. I don't know how to report a bug to you. help me -----Original Message----- From: "Eric Pettersen"<pett(a)cgl.ucsf.edu> To: "안예림"<cp7617(a)naver.com>; Cc: <chimera-users(a)cgl.ucsf.edu>; Sent: 2021-03-30 (화) 03:36:23 (GMT+09:00) Subject: Re: [Chimera-users] Debug You should start Chimera and immediately use Help→Report A Bug to send a bug report to us, with a short description of the problem like you provided here. That will automatically provide us with many details about the machine you are using and the version of Chimera you are running. We can carry on from there, since I imagine this problem is only affecting you and therefore other people on this mailing list wouldn't want to get mail about all the details of this problem. --Eric Eric Pettersen UCSF Computer Graphics Lab On Mar 28, 2021, at 10:28 PM, 안예림 <cp7617(a)naver.com> wrote: Hi I have tried to make a movie of MD simulation by Chimera. I could be done one time, then for other MD’s it exits abnormally with the code -1073741819. Even I have decreased the size of .xtc file, it exits abnormally yet. Please check my capture picture. I have reinstalled chimera, but the problem did not resolve.What should I have to do ? I need your assistant. Thanksbe <20210329_142325.png>_______________________________________________ Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users

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xchimera multiscale model
by Ana Sofia Ramos 29 Mar '21

29 Mar '21

Hi, I am having some difficulties in using xchimera, and I would like to ask you if you could help me. I want to make a representation of a virus-like nanoparticle using the pdb 1HQK. I have searched in the tutorial of xchimera but I could not find the general instructions, but I found them in the tutorial of chimera (multiscale model), however, the options are not present in my installation xchimera (and also in my installation of chimera). Then, I thought that maybe you could tell me how to make it in xchimera. Thank you very much for your attention. Kind regards, Ana

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Rotate PDB file around euler angles in ChimeraX
by Vorländer,Matthias Kopano 26 Mar '21

26 Mar '21

Dear all, So, I am working with a tomogram and refined subtomogram average and would like fit all copies of the molecule, represented as a pdb file, back into the tomogram at all positions where it was found. In practice this means to translate the pdb file to specific coordinates of a reference volume (tomogram) and then rotate it around 3 euler angles defined in a relion star file. I figured out the translation part (thanks to your help), but for the rotation I could only find this script (https://plato.cgl.ucsf.edu/trac/chimera/attachment/wiki/Scripts/eulermove.py) for chimera which allows to rotate a volume around the euler angles and then resample the transformed volume and save it. While a workaround would be to do the operation with the volume in chimera, then fit the pdb file in the transformed volume, and then save the transformed pdb file, and then load everything back in chimera, the manual fitting of the pdb would become very laborious for several hundred copies. So ideally, I would like to adapt the eulermove.py script that I linked to i) work in ChimeraX and ii) work with pdbs instead of volumes. Unfortunately I have zero coding experience… Any help would be much appreciated! Best, Matthias

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RR distance maps
by William S Wang 26 Mar '21

26 Mar '21

Is there implementation of RR distance maps from chimera?

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generating icosahedron from pentamer
by Moustafa, Ibrahim M. 25 Mar '21

25 Mar '21

Dear all, I want to generate icosahedral structure from a pentamer (chains A-E). When I use the command: sym #1 i,222 coordinateSystem #2 center #2 It generated 5 copies, icosahedron for each chain. What I'd like to build is just 12 copies of the pentamer in an icosahedral sym. How to do that in ChimeraX? Thanks, Ibrahim

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Custom Palette
by Abhilash Padvannil 25 Mar '21

25 Mar '21

Hi, I am wondering if there is a way to create custom palettes for use in ChimeraX. Please suggest. Thanks Regards Abhilash.

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Making New Bonds between two molecules in ChimeraX
by Steven Truong 25 Mar '21

25 Mar '21

Dear ChimeraX Admins and Elaine, Hello, I was wondering if ChimeraX now has a “bond” command. I saw an inquiry like this in the mailing list archives (https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-April/001029.html) but it seems like bond is still not an official functionality. When I switched over to Chimera and tried using the “bond” command, I get the error “Cannot form covalent bond joining two molecules,” even though I’ve saved all of the molecules into one PDB file. Is it because Chimera still sees these two sub-models as un-joinable? My command looks something like: "bond #0:61.A@ND2 #0.1:1222.X@C1”. For further context, we are trying to script orienting/bonding residues to glycans. We’ve been able to figure out aligning and orienting the glycans quite well with the scripts alone (.py scripts), but it seems like we’ll have to find another way to make bonds between the proteins/glycans. Do you have any suggestions? Ideally, we’d also keep as much of the pipeline in ChimeraX, but if it’s necessary, we could further pursue the ChimeraX+Chimera route. Thank you for your help! Many thanks, Steven Truong sdt45(a)cam.ac.uk<mailto:sdt45@cam.ac.uk> Cambridge University

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SwissSidechain equivalent for ChimeraX
by Madeline Grace Rollins 24 Mar '21

24 Mar '21

Hi all, I would like to mutate a serine residue to phosphoserine for one of the proteins I am working with. I have used SwissSidechain in Chimera to do this in the past, but I was wondering if there is an equivalent module like SwissSidechain but for ChimeraX? I tried downloading the SEQCROW bundle for structure editing, but I couldn't find the same range of sidechain derivatives. If not, can you use SwissSidechain in ChimeraX? I apologize in advance if this question has been asked already. Thank you, Madeline

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Questions about focal length of camera in ChimeraX
by Bin Shi 24 Mar '21

24 Mar '21

Thanks very much for your software so that I can specify the camera position and then take a snapshot. However, I can't find the information on the focal length of the virtual camera. I am using mono (default) – monoscopic with perspective (apparent size decreasing with distance from the viewer), and I didn't see any details about the camera intrinsics. Regards, Bin ----------------------------------------------------------------------------------------------- Department of Materials Science and Engineering, University of Toronto Email: binmse.shi(a)mail.utoronto.ca

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Re: [chimerax-users] VR Support
by Tom Goddard 24 Mar '21

24 Mar '21

Hi Gökhan, Your Nvidia RTX 3090 should give the best performance possible with current GPUs. There was a shortage of high-end graphics card in 2020 and supply continues to far outpace demand with popular cards priced 2 to 3 times their suggested retail price. For instance your RTX 3090 has a suggested price of $1500 but currently is priced over $3000. This may not improve until 2022 according to news reports. This may be the biggest problem in getting a new molecular visualization computer setup for VR. https://www.theverge.com/2021/3/23/22345891/nvidia-amd-rtx-gpus-price-scalp… <https://www.theverge.com/2021/3/23/22345891/nvidia-amd-rtx-gpus-price-scalp…> I have not tried the HP Reverb G2 virtual reality headset. I know people were excited about the 2160 by 2160 pixels per eye resolution -- for comparison a Valve Index headset has 1440 by 1600 pixels. But reports said the hand-controller tracking with the Reverb G2 was below current VR standards. ChimeraX and any SteamVR application will work with any hand controllers. I have used ChimeraX VR with other Windows Mixed Reality controllers with a Samsung Odyssey headset with no problems. I've also used it with various other controllers with no problem: Vive Pro, Vive, Oculus Rift S, Oculus Rift, Oculus Quest. ChimeraX won't take advantage of the many extra inputs on Valve Index hand controllers. Nanome is a VR molecular visualization application funded by venture capital -- so they of course will need to charge plenty of money once that VC money runs out. I expect they will mostly be aiming their features at pharmaceutical company needs. I don't know if Nanome has any atomic model refinement capabilities. Tom > On Mar 23, 2021, at 12:11 AM, <tolung.bio(a)gmail.com> <tolung.bio(a)gmail.com> wrote: > > Hi Tom, > > Thanks for the prompt response. > > My responses are below. > > Cheers, > > Gökhan > > > > From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Tuesday, 23 March 2021 5:49 PM > To: tolung.bio(a)gmail.com <mailto:tolung.bio@gmail.com> > Cc: Tristan Croll <tic20(a)cam.ac.uk <mailto:tic20@cam.ac.uk>>; ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>>; Simon Brown <simonb(a)uow.edu.au <mailto:simonb@uow.edu.au>>; James Bouwer <jbouwer(a)uow.edu.au <mailto:jbouwer@uow.edu.au>> > Subject: Re: [chimerax-users] VR Support > > Hi Gökhan, > > ISOLDE works in VR in a minimal way -- you can tug on atoms. Here's a little video showing that in ChimeraX 1.1. > > https://www.rbvi.ucsf.edu/chimerax/data/isolde-vr-mar2021/isolde_vr.mp4 <https://www.rbvi.ucsf.edu/chimerax/data/isolde-vr-mar2021/isolde_vr.mp4> > > I turned off depth cue and clipping with commands "light depthcue off" and "clip off" otherwise it clips to a slab which keeps moving as I move my head. I click a VR button on the ISOLDE panel tug atoms mouse mode icon to assign the VR button. I wouldn't say this makes ISOLDE usable in VR. For instance I don't have a way to move the roaming contour mesh region which normally stays in the middle of the screen. But it is enough to play around a bit. I was using a GTX 1080 Ti graphics card. Both the VR and ISOLDE molecular dynamics are running on the graphics card so this puts heavy demand on the card. For simulating just a region around a residue it was reasonably smooth. > > Thanks for the tips to get it to work with ISOLDE. I have a 3090 to play with (which recently replaced my trusty 1080) that should have significantly better performance than the 1080 Ti. Let’s see how it goes… > > I would like to make ISOLDE work well in VR. I think it is the perfect VR application where you really benefit from the best 3D perception possible and the 6-degree-of-freedom hand controllers for moving atoms around is much better suited than a mouse. > > ABSOLUTELY, and I cannot wait for that day that I’ve been waiting for since I started working on structures, to come… > > VR resolution has not been a major issue for use in molecular visualization. We have been using Vive Pro headsets that have adequate resolution for a few years now. A Valve Index headset is probably the best choice for molecular visualization right now. People also use Quest 2 with link cable. > > I have an HP Reverb G2 that recently replated my original HTC Vive. I am quite disappointed with it so far, and was wondering whether I should’ve gone for an Index. However, Index is not sold in Australia (and therefore would have required having one shipped from the US, which means no warranty here and expensive shipping). That was one of the reasons for going for the G2, and I have already used that warranty, since the first unit they sent died after minutes of first use! > > Do you think ChimeraX+ISOLDE should work with the WMR controllers that come with the G2, or is the current code specific to the Vive controllers? > > The big problem is it would take many developer years of effort to have decent user interfaces in VR. The furthest along on this for molecular visualization is Nanome -- you should check out their molecular VR. We continued to develop ChimeraX VR including multi-person VR. > > I have used Nanome’s one of the earliest versions, but it looks like they’re locking more and more of its features for free users based on my most recent try. ☹ Does it work as well as ChimeraX+ISOLDE in refining models? > > Tom > > > > >> On Mar 22, 2021, at 9:18 PM, <tolung.bio(a)gmail.com <mailto:tolung.bio@gmail.com>> <tolung.bio(a)gmail.com <mailto:tolung.bio@gmail.com>> wrote: >> >> Hello Tristan and the Chimera team, >> >> I have been using ChimeraX in VR: fantastic! >> >> However, ISOLDE was not working in VR, unfortunately. >> >> Is there a fix/workaround currently available to get ISOLDE running in VR? >> >> Is there ongoing work on making ISOLDE VR compatible? >> >> Also: 1) are there any advantages of using a Quadro card over a consumer-line card for ChimeraX VR? and 2) is there a recommended minimum system spec for getting high-enough frame rates in VR with large models? We are planning to put together a new system soon for molecular visualization and modelling, hence the questions. >> >> Now that there are VR headsets with high-enough resolution (such as the HP Reverb G2) that allow reading smaller text and finer details in VR, I am hoping that the molecular visualization and modelling software will start providing built-in easy-to-use support for these devices. I applaud ChimeraX team for leading in this space (no pun intended 😊). >> >> Best, >> >> Gökhan >> >> _______________________________________________ >> 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> >

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Re: [chimerax-users] movie in ChimeraX
by Elaine Meng 24 Mar '21

24 Mar '21

> On Mar 23, 2021, at 5:04 AM, Ruchika Bajaj <phd.ruchika(a)gmail.com> wrote: > > Hi Elaine > I am trying to figure out two things. Could you please help me with this? I would appreciate your help. > 1. I have two structures. The first one doesn't have a ligand and the second one has two ligands. I am trying to make a movie with these steps. 1) first structure, 2) two ligands are coming or flying in the picture, 3) then the 2nd structure with two ligands. However, when I am trying to make the morph between the first and second structure, it doesn't show any ligand. I did check the following link, where it discusses that both structures should have ligands to include it in the morph. So, my question is how should I include the ligand ? Could you please explain me with command usage? Thanks !! > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#pairing> > 2. I heard that frames/sec rate could be increased to smoothen steps in movies. I checked the maxFrameRate command. However, I don't know the usage. Could you please help me with that ? > Thanks a lot for your help !! Your prompt response would help me to proceed further. > Regards > Ruchika Hi Ruchika, Please send questions to chimerax-users(a)cgl.ucsf.edu (if you are using ChimeraX) or chimera-users(a)cgl.ucsf.edu (if using Chimera) rather than my individual address, or else they may not get answered. (1) as explained here <https://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#pairing> morph only contains the atoms that are the same in both start and end structures. You can show ligands but because they are not included in the morph model, you have to display the ligand(s) from the original model (or an additional copy of the original model) along with the protein in the morph model. Moving them to different positions is even more complicated than showing/hiding. There is a Chimera tutorial that covers this, and what you would do with ChimeraX is similar except that ChimeraX "view" is used to save and restore positions instead of the Chimera commands "savepos" and "reset": <https://www.rbvi.ucsf.edu/chimera/data/tutorials/movies08/moviemaking.html> (2) if you mean you want more steps in the morph (more gradual change) then you would use the "frames" option in the morph command. Probably that is what you want. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#top> However, if you really mean you wanted movie framerate, then it is the "framerate" option of the "movie encode" command. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/movie.html#encode> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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VR Support
by tolung.bio＠gmail.com 22 Mar '21

22 Mar '21

Hello Tristan and the Chimera team, I have been using ChimeraX in VR: fantastic! However, ISOLDE was not working in VR, unfortunately. Is there a fix/workaround currently available to get ISOLDE running in VR? Is there ongoing work on making ISOLDE VR compatible? Also: 1) are there any advantages of using a Quadro card over a consumer-line card for ChimeraX VR? and 2) is there a recommended minimum system spec for getting high-enough frame rates in VR with large models? We are planning to put together a new system soon for molecular visualization and modelling, hence the questions. Now that there are VR headsets with high-enough resolution (such as the HP Reverb G2) that allow reading smaller text and finer details in VR, I am hoping that the molecular visualization and modelling software will start providing built-in easy-to-use support for these devices. I applaud ChimeraX team for leading in this space (no pun intended 😊). Best, Gökhan

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Move model to specific coordinates of reference model
by Vorländer,Matthias Kopano 19 Mar '21

19 Mar '21

Hi there, I am trying to place a model (volume) at specific coordinates of a second volume (the first model is a map and the second model is a tomogram). I have managed to place a sphere at the desired position, but I can’t figure out how do this with a volume file. Example for placing the sphere: shape sphere radius 100 center 5243.80,3103.88,1086.01 coordinateSystem #1 How can I achieve the same but placing a volume at the desired location? Thanks a lot, Best, Matthias

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building peptides in Chimera/ChimeraX
by Elaine Meng 18 Mar '21

18 Mar '21

Hello Ishita, Your question was forwarded. I'm CC'ing chimerax-users(a)cgl.ucsf.edu (which is the recommended address for asking ChimeraX questions, for future reference). Peptide-building in ChimeraX (and Chimera) does not predict the structure, it simply uses whatever angles you choose in the Build Structure tool. So the reason it looks like a helix is that you told it to use the helix phi,psi angles. ChimeraX build structure: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/buildstructure.html#start> In the paper figure, it says that the indolicin structure is PDB 1g89 ... so if you want it to look like that, just open 1g89. In the legend it says structures generated by Chimera, but apparently they just mean that images of the structures (from the PDB) were generated by Chimera. 1g89 is an NMR ensemble of 16 structures, so they apparently just chose one of the structures to show and hid the others. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > -------- Forwarded Message -------- > Subject: Request regarding ChimeraX (From UC Davis) > Date: Wed, 17 Mar 2021 02:04:17 +0000 > From: Ishita M Shah <imshah(a)ucdavis.edu> > > Dear Dr. Ferrin, > I’m a Project Scientist at UC Davis and the newest user of ChimeraX. > I have a few questions regarding peptide secondary structure generation using ChimeraX. Would you please connect me to someone who could spare a few minutes to walk me through? > > Specifically, when I look up the secondary structure of Indolicidin (generated using Chimera) _ image attached from publication (it shows an extended structure), whereas, using Tools -> Structure editing -> Build Structure -> Start Structure -> Peptide/ Input sequence, the image I get is completely different (attached .bmp file). I really have basic requirements of prediction of secondary structures of peptides (and was using Indolicidin as an control) prior to exploring more. > > I apologize if this information regarding the use of ChimeraX for this purpose is readily available and that I could just be unaware of it. Any advice you can offer is highly appreciated. > > Best, > ishita. > > Ishita M. Shah, PhD > Associate Project Scientist > Associate Director, Microbial Programs > Foods for Health Institute > Department of Food Science and Technology > University of California Davis > 1221 Robert Mondavi Institute, South > Davis, CA 95616 > Phone: (530) 754-7962 > > https://ffhi.ucdavis.edu/people/ishita-shah > https://www.linkedin.com/in/ishita-m-shah-ph-d-a6a9664/ >

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Re: [chimerax-users] Global Diffusion Tensor Models
by Tom Goddard 17 Mar '21

17 Mar '21

Hi Arun, I see from the image you sent that the diffusion ellipsoid script I sent you gave the wrong ellipsoid orientation -- it was using the inverse of the rotation. Here is the correct ChimeraX script which I have also put on the ChimeraX Recipes web site: https://rbvi.github.io/chimerax-recipes/ellipsoid/ellipsoid.html <https://rbvi.github.io/chimerax-recipes/ellipsoid/ellipsoid.html> Tom > On Mar 17, 2021, at 12:23 PM, Gupta, Arun <Arun.Gupta(a)warwick.ac.uk> wrote: > > Dear Tom, > > I think this is what you referring w.r.t to orientation. I have also overlaid the ROTDIF generated output " Tensor axes " on the protein PDB in the attached pic. Although, the ellipsoid shape model representation doesn't looks great. > > Best Regards > > Arun >

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How to produce a multiple sequence alignment
by Luca Pellegrini 17 Mar '21

17 Mar '21

Hello, I have superposed several similar structures with Matchmaker, and now would like to obtain a structure-based multiple sequence alignment. In Chimera, Matchmaker has a nice button ‘After superposition, compute structure-based multiple sequence alignment’. ChimeraX produces all pairwise alignments with the reference structure, but how do I obtain a single alignment with all my sequences? Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA UK

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Global Diffusion Tensor Models
by Gupta, Arun 16 Mar '21

16 Mar '21

Dear ChimeraX team, I am interested in generating Global diffusion tensor geometry models such as Prolate, Ellipsoid, Oblate or Sphere with overlaid protein PDB or structure of my interest. (As shown in attached pic). I am using diffusion tensor prediction module provided in ROTDIF software (http://gandalf.umd.edu/FushmanLab/pdsw.html) to generate an ellipsoid diffusion tensor of a protein molecule of my interest. Is it possible that I can use ROTDIF generated output (Which is in Pymol output format, please find attached ) to open in ChimeraX with my protein PDB, to render such representative figure ? Thanks!!! Arun Arun Gupta PhD, MRSC Research Fellow Challis & Lewandowski Group Chemistry Department University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

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Blast Protein not working
by Moradkhan, Tiglath A 16 Mar '21

16 Mar '21

Hi I found what the problem is. I forgot to blast my sequence. But when I run the blastprotein tool I get the following error: ValueError: not enough values to unpack (expected 2, got 1) File "C:\Program Files\ChimeraX 1.1\bin\lib\site-packages\chimerax\blastprotein\pdbinfo.py", line 206, in fetch_info entry, auth_cid = pcid.split('_') See log for complete Python traceback. I would be very grateful for your help. Thank you Tiglath

2 1

Question about modelling
by Moradkhan, Tiglath A 15 Mar '21

15 Mar '21

Hi For some reason when I try to model using ChimeraX it cuts off the first two amino acid residues of the N-terminus. I'm trying to model dimeric sea otter Apo A-I using the pdb structure of 3R2P as a template. The sea otter sequence is: DEPQSPWDRVKDLATVYVDVVKDGGRDYVAQFEASA LGKQLNLKLLDNWDSLSSTVTKLREQIGPVTQEFWDNLEKETEALRQEMSKDLEEVKQKV QPYLDEFQKKWHEEVELYRQKVAPLGAELREGARQKLQELQEKLTPLGEELRDRARTHVD ALRAQLAPYSDQLRERLASRLQALK But the template does not contain the first two amino acid residues. When I model the sea otter protein, it doesn't include the first two amino acids. I'm not sure why it's doing that. I would be very grateful for your help. Thanks Tiglath

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radial coloring cryo map
by Moustafa, Ibrahim M. 15 Mar '21

15 Mar '21

Dear all, I am trying to color a cryoem map radially in ChimeraX (to get something similar to surface color by radius in chimera). I used the following comand: color radial #model However, the map is colored from one side to the other instead of radial coloring starting from the center. I tried to specify the center of the screen as 0,0,0 but that did not help. What is the correct command/options to do radial coloring in ChimeraX? Thanks for help, Ibrahim

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pause/wait read user input in chimerax script
by andrew 13 Mar '21

13 Mar '21

Greetings, I would be grateful for help with a script. I made a .cxc script. Now, I would like to show somebody the steps, one by one as in I download this [return] I select that [return] colour these [return] but I cannot see how to insert a pause/wait or something that waits on keyboard input. I did try to insert a "runscript" and put some lines in a python script that reads from the keyboard, but it looks as if chimerax has redirected the script's stdin. I have a feeling, that if I knew what I was doing, I could put another line in the python script "import chimerax.core" and read until the next newline from the command line. Is there a way to pause after each line in a script ? Many thanks for any advice.

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Placement of markers after translation
by Helge Paternoga 09 Mar '21

09 Mar '21

Dear ChimeraX team, I have a question regarding the placement of markers. I am currently trying to extract densities from cryo-EM maps for figure preparation. Therefore, I am using markers to colour any density that is not part of what I want to extract and then split the map accordingly. I noticed that when I translate a markerset, e. g. by using "view position" with "sameAsModels", new markers are not placed at the cursor position, but instead are transformed according to the translation of the whole markerset. Therefore, to move markers, I have to use the "move marker" command on each marker separately. I would like to know if this behaviour is intented and if it can be switched somehow to place markers at the cursorposition even after translation of the markerset. Ultimately, I would like to re-use defined markersets for extracting (or "cleaning") the same invariant components of my maps. But the current behaviour makes it nearly impossible to add new markers for touch-ups after opening and aligning a markerset. Best, Helge

2 1

Volumes
by Colton Carlson 09 Mar '21

09 Mar '21

Hello, I am just wondering if ChimeraX has added the ability to colour surfaces based on the values of a different surface? That is, input 2 cube files, then colour one cube file based on the values of the other. It is available in the other version of chimera, but the only information I could find on this was from 2018 and said it was not yet implemented in ChimeraX. Thanks a bunch! Colton

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Re: [chimerax-users] ChimeraX - defattr Problems
by Elaine Meng 08 Mar '21

08 Mar '21

Hi Harsh, Sorry, I don't know the answer, so I'm CC'ing the chimerax-users(a)cgl.ucsf.edu list. In general, please use the chimerax-users(a)cgl.ucsf.edu address to ask us questions unless your message contains private data. It allows others to answer or to learn from the answers, serves as a record of our service, and is searchable later. Also, when you get a traceback, it is sometimes better (than sending mail directly) to use the menu: Help... Report a Bug and attach any files needed to reproduce the problem, as well as including a short description of what you did and your e-mail address if you want feedback. That will automatically send us information about platform, version, etc. Thanks, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 6, 2021, at 7:25 PM, Harsh Srivastava <hrs4853(a)rit.edu> wrote: > > Hello Dr. Meng, > > I hope this message finds you well. I am receiving the following error when attempting to load an external attribute file into ChimeraX using the defattr command as follows: > > defattr /Users/harsh/Downloads/attfile.defattr > > 1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/atomic/attr_registration.py", line 90, in register > type_str(prev_attr_type), type_str(attr_type))) > chimerax.atomic.attr_registration.RegistrationConflict: Registration of attr 'deltaKL' with Residue by defattr command conflicts with previous registration by defattr command due to differing value types (int vs. float) > > chimerax.atomic.attr_registration.RegistrationConflict: Registration of attr 'deltaKL' with Residue by defattr command conflicts with previous registration by defattr command due to differing value types (int vs. float) > > File "/Applications/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/atomic/attr_registration.py", line 90, in register > type_str(prev_attr_type), type_str(attr_type))) > > Below is an excerpt of the attribute file following the rules outlined on the web documentation. It might not be apparent on email, but the format of the values is (tab)(residue)(tab)(value). > > attribute: deltaKL > recipient: residues > :1 0.23 > :2 0.23 > :3 0.23 > :4 0.27 > :5 0.19 > :6 0.06 > :7 0.1 > :8 0.46 > :9 -0.44 > :10 0.15 > :11 0.32 > :12 0.05 > :13 -0.6 > :14 -0.4 > :15 -0.35 > :16 0.2 > :17 0.14 > > I receive the same error consistently where ChimeraX tells me there is a conflict when registering the attribute despite having never registered a deltaKL attribute to the structure. > > Would you kindly be able to advise? > > Kindly, > Harsh > -- > Harsh Srivastava > Rochester Institute of Technology > Bioinformatics and Computational Biology > hrs4853(a)rit.edu > >

2 1

Getting rid of a gap in a helix ribbon
by Luca Pellegrini 08 Mar '21

08 Mar '21

Hi, The cartoon drawing of one helix in my structure has a gap in the middle, where it is drawn as a coil. I would like to draw the whole helix as a continuous ribbon. If I select the two consecutive residues at the gap and type: 'setattr sel res ss_type 1' the gap remains. So it looks like the residues at the gap are already helical, as the C-end and N-end residues of two consecutive helices. This looks trivial to fix but I can’t figure it out at the moment… Thanks for your help. Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA UK

2 3

Displaying multiple sequences during alignment
by Y. Mutum 08 Mar '21

08 Mar '21

Hi I have a very quick query. I opened up 3 models - 3cx5, 2qjp and 1zrt in ChimeraX. I was thinking of aligning on one of the chains and looking at the global-sequence-alignment. >>> match #3/C #2/A to #1/C showAlignment true The sequence alignment opens up as pairwise sequence alignement, in 2 separate windows for each of the 2 pairs. Picture attached. Rather, is there a way to get all 3 sequences aligned together, not separately? I tried looking up at other options, but I think I am missing out something somewhere. Thanks Yaikhomba

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Re: [chimerax-users] Map Coloring in ChimeraX
by Tom Goddard 05 Mar '21

05 Mar '21

Hi Jagannath, Here's a video showing how to use the ChimeraX color zone tool to color a cryoEM so each protein has a different color. https://youtu.be/zU3Xb6LRFco <https://youtu.be/zU3Xb6LRFco> Tom > On Mar 5, 2021, at 11:09 AM, Jagannath Maharana <jmbhu7(a)gmail.com> wrote: > > Dear Tom, > Greetings of the Day. I'm Jagannath, a PhD student, IIT Kanpur, India. I'm truly a fan of your program and it's amazing potential in creating beautiful illustrations. Specially the CryoEm maps. I had a query regarding that. I wanted to colour different domains differently in a single map. I've been trying hard for this but unable to figure it out. I'd really appreciate if you could extend your help regarding this. For your reference I've provided a picture. > > Looking forward to hearing from you > Best Regards > Jags. > PhD Student > GPCR biology lab > IIT kanpur, India > > > <Screenshot_2021-03-06-00-37-33-325_com.android.chrome.jpg>

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Re: [chimerax-users] trouble with importing chimerax module
by Tom Goddard 05 Mar '21

05 Mar '21

Hi Greg, ChimeraX like Chimera includes Python within the application. So the normal way to run a ChimeraX Python script is to just open it in ChimeraX for example with the open command "open myscript.py" or you can run ChimeraX from a shell without a graphical user interface and have it run the script chimerax --nogui myscript.py With Chimera there is a pychimera PyPi module (https://pypi.org/project/pychimera/ <https://pypi.org/project/pychimera/>) created by Jaime Rodriguez-Guerra outside our lab to use Chimera with your own Python 2 installation. There currently is not a PyPi module to use ChimeraX in your own Python 3. I made a ChimeraX PyPi module (a "wheel") a few months ago as a test but it only partly works and we have not released it. Various initializations in the ChimeraX code need to be fixed to work outside the ChimeraX application. We proposed doing that work in a grant application to Chan-Zuckerberg Initiative last month, their Visual Proteomics call for proposals (https://chanzuckerberg.com/rfa/visual-proteomics/ <https://chanzuckerberg.com/rfa/visual-proteomics/>). We will not know whether we get funding to pursue that until at least May 2021. Is it essential to your use of ChimeraX that you run Python scripts in your own Python? If so we could try to get something rigged up that would work for you. If the main issue is you need other PyPi packages that are not in ChimeraX for your Python scripts, you can install those packages easily into ChimeraX using chimerax -m pip install <NameOfPyPiPackage> Tom > >> On Mar 5, 2021, at 12:49 PM, Gregory Babbitt <gabsbi(a)rit.edu> wrote: >> >> Hi Dr. Meng >> >> Some of us at RIT are having trouble importing chimerax.core.commands to python3 so we can write a script to run things in chimerax. >> >> Does debian have it? I also noticed my pip list does not show the older chimera module even though we call it alot in python. Does it have a different name like midas or pychimera? >> >> What is chimeraX equivalent...how do we install it via pip/pip3? >> >> thx >> >> Greg B >> >> Dr. Gregory A Babbitt >> Associate Professor >> T.H. Gosnell School of Life Sciences >> Rochester Institute of Technology >> Rochester NY USA >> website: http://people.rit.edu/gabsbi >> >> > >

1 0

chimera X troubles
by Dorian Armando Acevedo Castro 05 Mar '21

05 Mar '21

Good morning, I tried to install chimera X for Ubuntu 16 but I have the following problem. (base) da.acevedo10@colab14:~$ sudo apt-get install /home/UANDES/da.acevedo10/chimerax-daily.deb Reading package lists... Done Building dependency tree Reading state information... Done Note, selecting 'ucsf-chimerax-daily' instead of '/home/UANDES/da.acevedo10/chimerax-daily.deb' Some packages could not be installed. This may mean that you have requested an impossible situation or if you are using the unstable distribution that some required packages have not yet been created or been moved out of Incoming. The following information may help to resolve the situation: The following packages have unmet dependencies: ucsf-chimerax-daily : Depends: ffmpeg but it is not installable E: Unable to correct problems, you have held broken packages. I really appreciate if you can tell me why I can't install chimera x Cordialmente, Dorian Armando Acevedo Castro COBO - Computational Bio- Organic Chemistry Bogotá cobo.uniandes.edu.co<http://cobo.uniandes.edu.co/> Estudiante Doctorado Ciencias-Química. M. Sc. Química, U. de los Andes. Químico, U. Nacional. <mailto:daacevedoc@bt.unal.edu.co> <mailto:dorian.acevedo@gmail.com>

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An urgent question about Chimera (need help)
by 陆萌 05 Mar '21

05 Mar '21

Dear developers: I have always failed to minimize my structure in Chimera, even if I reinstalled my Chimera or tried another version of Chimera. I can not fix this bug by myself, so I have to ask for help to you. I'll appreciate very much if you can help me solve the problem. Thank you very much! Sincerely! Meng Lu 2021.3.5

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Attribute files in ChimeraX
by David Leeming 04 Mar '21

04 Mar '21

Dear ChimeraX users, I'm trying to write a script that will export an attribute file in ChimeraX, (specifically the attribute sasa) I'm looking for a similar output to that of the attribute calculator function in Chimera (see image below) [cid:9fd01eec-1765-4ec9-8172-dec4315fa1d6] I'm currently trying to run the command below to export the attribute file: [cid:6e286ca4-a133-49bc-a34e-1a2f39bb7243] However, when I run this script, it produces the error: "No known data format for file suffix '.defattr'" Any advice on how I can better go about producing this file or how I can modify my script to prevent this error would be greatly appreciated. Thank you for your time. Kind regards, David

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Re: [chimerax-users] How to expand the RAN in ChimeraX?
by Tom Goddard 03 Mar '21

03 Mar '21

Hi Andrea, The volume command dataCacheSize option will do this. For example for 32 Gbytes of memory cache for volume data use command volume dataCacheSize 32000 The default is to set it to half the physical memory of the computer. https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#sampling <https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#sampling> I would not suggest changing it because surface and image rendering typically use an amount memory for the graphics similar to the data size. The cache is only for the volume data, so with graphics, the current setting can utilize all your memory. Increasing it can cause data to be paged out to disk with horrible performance. The above setting is not saved. If you did want to change it for every ChimeraX session you would use Preferences / Startup / Execute these commands at startup. Tom > On Mar 3, 2021, at 9:04 AM, Andrea Fera <andrea.fera(a)revealgc.com> wrote: > > Dear Mr. Goddard, > > This is Andrea. I am not sure that you remember me, but we met in 2013 or so in S. Francisco and Berkeley. > > I am a strenuous fan of your software! Especially for volume rendering of cryo-type tomograms. > I do have a tomogram pf a few Gb that I would like to render with your software. I use a Lynux server with LOTS of RAM. How can I increase the RAM allocated by ChimeraX? > > Thank you and all best… > Andrea Fera > > -- > Andrea Fera, PhD > Senior Data Scientist > <image003.jpg>

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Accessing shapes created through a .BLD script
by Tanmoy Sanyal 03 Mar '21

03 Mar '21

Hi, I have a bunch of shapes (spheres and cylinders) created through a .bld script. I'd like to load this script once, and then be able to change the colors of said shapes in successive operations. It is possible to set the colors directly in the .bld script, but I need to make an animation out of this. E.g: if my .bld script contains lines that draws shapes like so: .sphere 0 0 -1 5.0 .cylinder 0 0 0 1 1 1 1.0 I want to be able to later have a bunch of scripts called 1.cxc, 2.cxc, 3.cxc, .... each of which change the color of the sphere and cylinder. This way, I can load these scripts in the per-frame mode, to create an animation out of the color changes. Alternatively, I tried doing this with just the shape command and without a .bld script, but I have over ~10000 shapes; the shape command interprets each as a different model, and my computer hangs. ----- Thanks, Tanmoy Tanmoy Sanyal Postdoctoral scholar, Sali lab <https://salilab.org/>, Department of Bioengineering and Therapeutic Sciences <https://bts.ucsf.edu/>, University of California San Francisco Phone:- (+1) 805-637-0375

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Help with surfaces
by Eoin Winston 02 Mar '21

02 Mar '21

Hello, I create molecular animations and use ChimeraX to import PDB files and convert them to surfaces which I then export for use in Autodesk 3dsmax. I have a very limited understanding of this fantastic software however I am wondering if there is a quick way to solve my problem. I have a PDB file I was sent containing a trimer. When I use a command such as: *molmap #13,1 20 *(I found this on a YouTube video BTW) It creates a surface model of the entire PDB file. How do I create separate surface models for each of the trimers? So the PDB exports with three meshes as opposed to a single mesh. Hope that makes sense. Best regards, Eoin *Eoin Winston, *Head of Design *Phone:* +353 877991603 | Email <eoin(a)nexucreative.com> | Web <http://www.nexucreative.com/> | Instagram <https://www.instagram.com/NEXU.creative/> | Twitter <https://twitter.com/NEXU_Science> Raptech Ltd. t/a *NEXU* Science Communication is registered in Ireland as a private company limited by shares. Registration No. 610585. Registered business address: 3 Mruigtuaithe, Ratoath, County Meath, Ireland. A85 Y883

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Re: [chimerax-users] [Chimera-users] calculating % exposed surface area
by Tom Goddard 25 Feb '21

25 Feb '21

Hi Elaine, Good point. Forgot ChimeraX computes SAS area and not SES area. It makes more sense from a science perspective to use SAS I think -- the functionally relevant quantity is how much room there is for a ligand to be in contact and I think SAS will better reflect that than SES, although the correlation is no doubt very high between SES and SAS areas. Tom > On Feb 25, 2021, at 10:40 AM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Currently it is not possible to use ChimeraX for this specific workflow, however, because it does not calculate residue solvent-excluded surface (SES) area values. The values supplied for normalization in that page (to calculate % exposed) are SES calculated with the Chimera parameters. These were kindly supplied by another group, as cited in that page. > <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfnorm.html > > > The ChimeraX command "measure sasa" measures solvent-accessible surface (SAS) area and can assign the per-residue and per-atom values as attributes. > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#sasa> > > Theoretically somebody could generate the GXG tripeptides as proxy for the fully exposed state and measure SAS for each X in ChimeraX to compile a list of suitable values for normalization to calculate % exposed, but as far as I know, it hasn't been done. > > Here's diagram showing the difference between SES and SAS for those who may not be familiar with these terms: > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html#surfdefs> > > Elaine > > >> On Feb 25, 2021, at 9:54 AM, Tom Goddard <goddard(a)sonic.net> wrote: >> >> Hi David, >> >> Maybe your structure has ligands, ions, or solvent atoms -- no surface is computed for those and so they don't get an areaSES attribute. You could put in a check >> >> if hasattr(r, 'areaSES'): >> r.relSESA = r.areaSES/ r.areaSESgxg >> else: >> print 'Residue has no areaSES', r, 'type', r.type >> >> You might be interested instead using our newer program ChimeraX. Chimera often fails to compute molecular surfaces and SES areas for large structures. ChimeraX uses new code that always works. >> >> Tom >> >> >>> On Feb 25, 2021, at 5:53 AM, David Leeming <david.leeming(a)student.manchester.ac.uk> wrote: >>> >>> Dear Chimera users, >>> I'm attempting to write a chimera script to automate the process of calculating the relative exposure of residues as per this tutorial: https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfnorm.html >>> >>> The script I have is as follows: >>> rc('surface') # defines areaSES of residues >>> rc('defattr C:/Users/Admin/Downloads/areaSESgxg.txt log 0') # define attribute using areaSESgxg.txt >>> for m in chimera.openModels.list(modelTypes=[chimera.Molecule]): >>> for r in m.residues: >>> r.relSESA = r.areaSES/ r.areaSESgxg >>> >>> However, when I run this script, I am receiving this error: >>> <Outlook-1he3xhiv.png> >>> When I run the process using the UI I can successfully calculate relSESA >>> By using the command: "surface" >>> Then using the assign attribute function to assign areaSESgxg.txt >>> Followed by using the calculate attribute function to calculate per residue: residue.areaSES/ residue.areaSESgxg >>> >>> Could you advise on any methods I could use to fix this script to produce the output I am receiving from the UI. >>> >>> Kind regards, >>> David >>> _______________________________________________ >>> 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 > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >

1 0

Save a new map with trimmed zones (vop zone command)
by Steven Truong 24 Feb '21

24 Feb '21

Dear ChimeraX Admin., Hello, I was hoping for some help on the save function for an electron-density map (.mrc file). I have a density map (#0) that I trim using: vop zone #0 nearAtoms #1 range 6 Essentially, I want to remove all the electron density that is not close to my structure (.pdb) #1. Anything farther than 6 angstroms disappears, as expected. However, when I proceed to do: save newmap.mrc #0 I get the original map with the electron density I don’t want anymore. It doesn’t seem like I can save the changes to the map, even though I see the changes in the interface. It seems to want to save everything, ignoring the vop command. Is there something else I’m missing here? Thank you for your help, Steven Truong Cambridge University sdt45(a)cam.ac.uk<mailto:sdt45@cam.ac.uk>

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Generate the .dssp file in ChimeraX ?
by Gupta, Arun 24 Feb '21

24 Feb '21

Hi, Can we generate the .dssp file output using ChimeraX based on my PDB structure as an Input.. Thanks!!! Arun Arun Gupta PhD, MRSC Research Fellow Challis & Lewandowski Group Chemistry Department University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

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.chimerax and PhosphoSitePlus
by Daniel Gurnon 24 Feb '21

24 Feb '21

Hi all, I'm interested in visualizing post translational modified positions in Chimera or ChimeraX, using the script generated by PhosphoSitePlus (PSP). I'm not able to get it working though, so I hope you can help: Here's an example of a page with an available Chimera script. <https://www.phosphosite.org/proteinAction.action?id=4103&showAllSites=true> >From what I read in the documentation <https://www.rbvi.ucsf.edu/chimera/1.10/docs/webservices.html> about web services, I should be able to click the script, and it will open in a locally running instance of Chimera. However, in Chrome, my only option is to download the script. When I download and then try to open the script in ChimeraX (v 1.1), it tells me the ".chimerax" file type is not recognized. When I try to open it in the original Chimera (v1.15), I get the infinite spinning wheel of rainbows. These things occur whether or not I have the reference PDB structure loaded. Just to see what would happen, I also tried pasting the first command from the .chimerax file (*setattr a label Ser-89 :88.A@OG*) into Chimera and ChimeraX. The command executed successfully in Chimera, but in ChimeraX, I get the error setattr a label Ser-89 :88.A@OG Expected a keyword Thanks in advance for the assistance, Dan ____________________________ Daniel Gurnon, Ph. D. Associate Professor of Chemistry and Biochemistry DePauw University Greencastle, IN 46135

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"No known/registered attribute seq_conservation" in conservation tutorial
by Etowah Adams 23 Feb '21

23 Feb '21

Hi all, I am following the coloring sequence by conservation tutorial <https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/conservation-…> but ran into some unexpected behavior. I used the the exact commands, but when I ran the "color byattribute seq_conservation" command, I got an error, "No known/registered attribute seq_conservation." The association was successful so I don't know why the seq_conservation attribute is not being set. See below for the log of my commands. I also tried using my own structure and msa but ran into the same "No known / registered attribute seq_conservation" issue, despite associating with 0 mismatches. Am I somehow missing something, or is something wrong? I am using a version of ChimeraX downloaded in November 2020, running on Windows 10. > *open 121p* *121p title:* > Struktur und guanosintriphosphat-hydrolysemechanismus des C-terminal > verkuerzten menschlichen krebsproteins P21-H-ras [more info...] > > Chain information for 121p #1 > Chain Description > A H-ras P21 protein > Non-standard residues in 121p #1 > GCP — phosphomethylphosphonic acid guanylate ester > MG — magnesium ion > 121p mmCIF Assemblies > 1 author_defined_assembly > > *hide solvent* > *style ligand ball* Changed 32 atom styles > *open > https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.… > <https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.…>* > Summary of feedback from opening // > www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.aln fetched from https > notes Fetching 121p-consurf(1).aln from > https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.… > Downloaded 121p-consurf.aln to C:\Users\selua\Downloads\121p-consurf(1).aln > Alignment identifier is 121p-consurf(1).aln > Associated 121p chain A to Input_pdb_SEQRES_A with 0 mismatches > Opened 150 sequences from 121p-consurf(1).aln > *color byattribute seq_conservation* No known/registered attribute seq_conservation > [image: image.png] Thanks for any help, Etowah

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Fwd: Help with new user to ChimeraX training
by Elaine Meng 23 Feb '21

23 Feb '21

> Begin forwarded message: > > From: Dale Calleja <calleja.d(a)wehi.edu.au> > Subject: Help with new user to ChimeraX training > Date: February 22, 2021 at 7:46:56 PM PST > To: "chimerax(a)cgl.ucsf.edu" <chimerax(a)cgl.ucsf.edu> > > Hi there, > > My name is Dale and I’m new to using ChimeraX. Currently I’m trying to use the ‘getting started’ guide for Chimera but a lot of the commands don’t seem to work in my version of ChimeraX (0.93). The most recent example was trying to use the example commands for labelling all lys residues in the hot pink colour. From the ‘Working with commands – Part 1’ part of the guide, the command is color hot pink :lys. I always get the error Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'bymodel', 'bynucleotide', 'bypolymer', 'fromatoms', or 'random' or a keyword. > > Can you please explain why this is? Am I copying the command wrong from the ChimeraX user guide? > > Thanks in advance! > > Dale. Hi Dale, (For future reference, the correct e-mail address for asking ChimeraX questions is chimerax-users(a)cgl.ucsf.edu, CC'd on this reply.) Chimera and ChimeraX are two different programs. You cannot just use Chimera commands in ChimeraX. See the ChimeraX User Guide: <https://rbvi.ucsf.edu/chimerax/docs/user/index.html> ... and ChimeraX tutorials: <https://www.rbvi.ucsf.edu/chimerax/tutorials.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Re: [chimerax-users] Move atoms
by Elaine Meng 22 Feb '21

22 Feb '21

> On Feb 21, 2021, at 11:40 PM, Ruben Meerman <rubenmeerman(a)me.com> wrote: > > I am trying to use the move command to move all the atoms of a single DNA nucleotide, but the whole model moves: > > move x 3 5 model #1 atoms #1/a:44 > > The PDB model I’m testing the command on is 6BY7 (a DNA nano barrel) > > Am I doing something wrong, or just dopey? > Kind regards, > Ruben > > ps my ultimate aim is to a set of commands to untwist and unzip DNA using the move and roll commands… not sure if that’s a bit too ambitious Hi Ruben, I'm CC-ing the list, but yes in general please do send the question to the list in the first place unless it includes data that you have to keep private. The "model #1" option says to move all of model #1. Omit that if you only want to move the atoms. Also it looks like you have an extra number in there (3 or the 5). Maybe something like: move x 5 atoms #1/A:44 "move" manual page: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/move.html> Structure 6by7 does not have a chain A, so you'd need a different command than the above for that specific structure. However, it sounds very difficult to untwist DNA using rigid-body movements of sets of atoms. Here are a couple of other ideas, but they are just ideas (don't know whether either one would work well) and would also take some effort to try. (1) use "torsion" command instead <https://rbvi.ucsf.edu/chimerax/docs/user/commands/torsion.html> (2) build a separate completely untwisted version (not available in ChimeraX, maybe via other programs, or in ChimeraX by using "torsion") and then use "morph" to morph between the twisted and untwisted <https://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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ChimeraX Python Scripting for EM Maps
by Steven Truong 22 Feb '21

22 Feb '21

To whom it may concern, Hello! I was hoping to ask for some help in Python Scripting in ChimeraX. Specifically, I am trying to fit structure files (.PDB) to electron density maps (.MAP). Is there a way to do this in .PY scripts in ChimeraX? I can’t seem to find such a command like “fitmap” in the documentation here (https://www.cgl.ucsf.edu/chimerax/docs/devel/modules.html) Additionally, it seems like the “Read and Write PDB Files” page (https://www.cgl.ucsf.edu/chimerax/docs/devel/bundles/atomic/src/pdbio.html) of the documentation page hasn’t been updated. Is there another place that outlines how to save structures? Thank you, Steven Truong sdt45(a)cam.ac.uk Cambridge University

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Re: [chimerax-users] Issue with ChimeraX
by Tom Goddard 19 Feb '21

19 Feb '21

Hi Anas, Thanks for submitting the bug report https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/4273 Your 13 inch MacBook Pro (model 16,2) uses Intel graphics. The fix for wrong (noisy) silhouette edges and selection highlights I put in a while ago only applies to Radeon graphics so it is not surpising that the daily build does not fix it. I have not seen this problem on Intel graphics before, but it may be new in macOS 11.2.1 (Big Sur). Try this ChimeraX command and see if it fixes the silhouettes graphics quality colordepth 16 This will force ChimeraX to render the silhouettes entirely off-screen which may fix the issue which I believe is an incompatibility between the framebuffer fomats between the on-screen and off-screen rendering. Tom > On Feb 19, 2021, at 10:10 AM, Anas Khawaja <anas.khawaja(a)ki.se> wrote: > > Thank you Tom for the reply. I have reported the bug as you mentioned with said description. Previously, I did try ChimeraX daily build but the same problem persisted. I installed it again just now, but I am having the same issue. Kindly let me know what I need to change to resolve the problem. Thanks > > Anas. > >> On 19 Feb 2021, at 18:50, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Anas, >> >> I think I fixed this in the ChimeraX daily build some time ago. Please get the daily build from the Downloads page and try that. On Mac laptops, a few graphics cards AMD Radeon Pro Vega and AMD Radeon Pro 5500M are doing something weird causing ChimeraX outlines not to be correct. I think it is a mismatch between either the onscreen and offscreen depth buffer formats or multisampling. >> >> In any case, can you use ChimeraX 1.1.1 menu Help / Report a Bug and just say "silhouettes look wrong" and attach the image you just sent. This will tell me exactly what Mac model and what graphics you are using, which will let me know if I have to improve my fix for the problem. >> >> Tom >> >> >>> On Feb 19, 2021, at 7:12 AM, Anas Khawaja <anas.khawaja(a)ki.se <mailto:anas.khawaja@ki.se>> wrote: >>> >>> Hello, >>> >>> I am a postdoc research fellow at Karolinska Institute, Stockholm, Sweden. I have been using ChimeraX for quite sometime. I recently updated my MacBook (macOS Big Sur, version 11.2.1) and installed the latest version of Chimera X (version: 1.1.1). I am having an issue with the ChimeraX. Whenever I use graphics silhouettes on a model protein structure, it gives me tiny boxes all over the whole structure. Apparently, without graphics silhouettes the image is fine. It does the same when I use graphics silhouettes with the density map (surface representation with opacity). I am sending an image in attachment so you know how it is. I have tried reinstalling but the problem persists. Kindly let me know asap what is needed to make the software run normally. Thanks a lot for the help. >>> >>> Best regards, >>> Anas. >>> <chimeraX.png> >>> >>> >>> 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://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fki.se%2Fm…>. >>> >>> 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>. >>> _______________________________________________ >>> 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://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fplato.cgl…> >

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Issue with ChimeraX
by Anas Khawaja 19 Feb '21

19 Feb '21

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

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install on debian
by Francesco Pietra 18 Feb '21

18 Feb '21

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

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