- Chimera-users - RBVI Mailing Lists

Does UCSF Chimera support RTX 2080 Ti?
by Jun Ha Song 11 Feb '19

11 Feb '19

Dear RBVI, I am currently deciding which graphic card to upgrade to, and I wonder if UCSF Chimera support RTX2080Ti. Would there be any bugs due to graphic cards being RTX? Best, Junha.

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Hello chimera my name is Alberto, I would like to know if there is any way to see the double bonds in the structures.
by Alberto garcia lopez 11 Feb '19

11 Feb '19

Enviado desde Correo<https://go.microsoft.com/fwlink/?LinkId=550986> para Windows 10

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Strange and inconsistent Chimera behavior recently on W7/Nvidia OS
by Boaz Shaanan 08 Feb '19

08 Feb '19

Hi, I started to have strange and inconsistent behavior of chimera when I open PDB's. My system is W7 with Nvidia 840M graphics card (which has been functioning fine for nearly 3 years). I am running the latest daily build but noticed this strange behavior with previous versions as well as the production one. I attach 3 snip pictures, the first two are of pdb files opened, one OK (as usual) and the other distorted. The 3rd snip pictures is of the Nvidia debug when I start Chimera in command file as chimera.exe --debug-opengl. It became quite a lottery for me as for how pdb file will open. The .py files open OK so far as I recall. Please help me with this recent mystery. Thanks, 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

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Question
by Vito Calderone 07 Feb '19

07 Feb '19

I have superposed two structures and printed the attached figure with sequence superposition and Ca RMSD. Is there a list of residue by residue RMSD as well? I can’t find it anywhere apparently. Thanks Vito

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Running vina locally
by Sam Freeman-Fox 06 Feb '19

06 Feb '19

Hi, I am looking at running docking simulations locally, and see that with the vina command line execution (*vina* *docking* *receptor* *recmodel* <frameatom_spec.html> *ligand* *ligmodel* <frameatom_spec.html> *options <#options>) *one of the available options is to change the backend from using the Opal web service to a local executable. Could you advise on where I would be able to download such a local executable in order to get this to run. Many Thanks, Sam Freeman

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How to color density maps using markers?
by Ahmad Khalifa 05 Feb '19

05 Feb '19

I know I can use volume tracer to place markers in the density. There was a tutorial explaining the use of these markers to color certain areas of my density map, however I lost track of it. Best regards.

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Help: 'broken pipe' error
by Mungo Carstairs (Staff) 04 Feb '19

04 Feb '19

Hi there, I'm experimenting with Jalview as Javascript talking to Chimera over the latter's REST server. The first few 'list models' commands work fine, but when I send a command 'open cifID:4zhp' I (usually but not always) get an error '[Errno 32] Broken Pipe' in Chimera. Is there a clue in the stack traces below as to the reason for this? Thanks. Chimera 1.12 (build 41481) on OSX Sierra 10.12.6. REST server on host 127.0.0.1 port 53135 127.0.0.1 - - [01/Feb/2019 10:06:14] "GET /run?command=list%20models%20type%20molecule HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=list%20models%20type%20molecule HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=list%20models%20type%20molecule HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=open%20cifID%3A4zhp HTTP/1.1" 200 - Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/share/chimera/threadq.py", line 50, in _checkThread callable() File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 83, in run _run(q, h, args) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 163, in _run replyobj.error(str(v) + '\n') File "/Applications/Chimera.app/Contents/Resources/share/chimera/replyobj.py", line 637, in error _replyStack[-1].error(s) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 184, in writeLine self.write(s) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 191, in write self.f.write(s) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 328, in write self.flush() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 307, in flush self._sock.sendall(view[write_offset:write_offset+buffer_size]) error: [Errno 32] Broken pipe thread callback: error: [Errno 32] Broken pipe File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 307, in flush self._sock.sendall(view[write_offset:write_offset+buffer_size]) See reply log for Python traceback. ---------------------------------------- Exception happened during processing of request from ('127.0.0.1', 53326) Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 295, in _handle_request_noblock self.process_request(request, client_address) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 321, in process_request self.finish_request(request, client_address) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 334, in finish_request self.RequestHandlerClass(request, client_address, self) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 657, in __init__ self.finish() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 716, in finish self.wfile.close() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 283, in close self.flush() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 307, in flush self._sock.sendall(view[write_offset:write_offset+buffer_size]) error: [Errno 32] Broken pipe ---------------------------------------- 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=list%20models%20type%20molecule HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=list%20model%20spec%20%230%20attribute%20color HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=list%20residues%20spec%20%230 HTTP/1.1" 200 - Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/share/chimera/threadq.py", line 50, in _checkThread callable() File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 83, in run _run(q, h, args) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 159, in _run chimera.runCommand(cmd) File "/Applications/Chimera.app/Contents/Resources/share/chimera/__init__.py", line 2750, in runCommand makeCommand(*args, **kw) File "/Applications/Chimera.app/Contents/Resources/share/Midas/midas_text.py", line 69, in makeCommand f(c, args) File "/Applications/Chimera.app/Contents/Resources/share/ListInfo/ChimeraExtension.py", line 20, in command self.module("cmdline").process(cmdName, args) File "/Applications/Chimera.app/Contents/Resources/share/ListInfo/cmdline.py", line 12, in process doList(args) File "/Applications/Chimera.app/Contents/Resources/share/ListInfo/cmdline.py", line 543, in doList doExtensionFunc(func, otherArgs, **kwargs) File "/Applications/Chimera.app/Contents/Resources/share/Midas/midas_text.py", line 451, in doExtensionFunc extFunc(*tuple(processedArgs), **kw) File "/Applications/Chimera.app/Contents/Resources/share/ListInfo/cmdline.py", line 192, in listr replyobj.info(info) File "/Applications/Chimera.app/Contents/Resources/share/chimera/replyobj.py", line 625, in info _replyStack[-1].info(s) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 202, in message self.writeLine(s) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 184, in writeLine self.write(s) File "/Applications/Chimera.app/Contents/Resources/share/RESTServer/__init__.py", line 191, in write self.f.write(s) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 328, in write self.flush() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 307, in flush self._sock.sendall(view[write_offset:write_offset+buffer_size]) error: [Errno 32] Broken pipe thread callback: error: [Errno 32] Broken pipe File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 307, in flush self._sock.sendall(view[write_offset:write_offset+buffer_size]) See reply log for Python traceback. ---------------------------------------- Exception happened during processing of request from ('127.0.0.1', 53329) Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 295, in _handle_request_noblock self.process_request(request, client_address) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 321, in process_request self.finish_request(request, client_address) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 334, in finish_request self.RequestHandlerClass(request, client_address, self) File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 657, in __init__ self.finish() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/SocketServer.py", line 716, in finish self.wfile.close() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 283, in close self.flush() File "/Applications/Chimera.app/Contents/Resources/lib/python2.7/socket.py", line 307, in flush self._sock.sendall(view[write_offset:write_offset+buffer_size]) error: [Errno 32] Broken pipe ---------------------------------------- 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=focus HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:03] "GET /run?command=list%20models%20type%20molecule HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:05] "GET /run?command=color%20%238db520%20%230%3A2-98.A HTTP/1.1" 200 - 127.0.0.1 - - [01/Feb/2019 10:32:05] "GET /run?command=color%20%238db520%20%230%3A2-98.A HTTP/1.1" 200 - [University of Dundee shield logo]<http://uod.ac.uk/sig-home> Mungo Carstairs Jalview Computational Scientist The Barton Group Division of Computational Biology School of Life Sciences University of Dundee, Dundee, Scotland, UK www.jalview.org<http://www.jalview.org> www.compbio.dundee.ac.uk<http://www.compbio.dundee.ac.uk> g.m.carstairs(a)dundee.ac.uk<mailto:g.m.carstairs@dundee.ac.uk> [University of Dundee Facebook]<http://uod.ac.uk/sig-fb> [University of Dundee Twitter] <http://uod.ac.uk/sig-tw> [University of Dundee LinkedIn] <http://uod.ac.uk/sig-li> [University of Dundee YouTube] <http://uod.ac.uk/sig-yt> [University of Dundee Instagram] <http://uod.ac.uk/sig-ig> [University of Dundee Snapchat] <http://uod.ac.uk/sig-sc> We're Scottish University of the Year again!<http://uod.ac.uk/sig-strapline> The Times / Sunday Times Good University Guide 2016 and 2017 The University of Dundee is a registered Scottish Charity, No: SC015096

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Slicing/Subdividing Models in Chimera
by Mauser, Jonathon 04 Feb '19

04 Feb '19

Hello, I am working on developing a new suite of flexible multimedia 3D printed protein models using Chimera to process to .stl. I am trying to make a sort of “anatomical” cutaway of an enzyme complex where I can slice the model in chimera along a certain plane and print the sections with caps, but am running into problems. I have tried simply clipping into the model, which does essentially what I would like to do, but I don’t know how to delete everything that I’ve clipped out of the model. When I export my scene, it still exports the whole model instead of the clipped depiction. Ideally, I would like to just cut the pdb in half to start with more advanced cutaways coming later. Do you have any idea how this might be accomplished? Thank you! Jon Jonathon Mauser, Ph.D. Assistant Professor Department of Chemistry Winona State University Office: Pasteur Hall 330 P: 507-457-5874 E: jmauser(a)winona.edu <mailto:jmauser@winona.edu>

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Display showing a gap in my chain
by Ahmad Khalifa 04 Feb '19

04 Feb '19

After merging two structures in Coot, chimera is showing a chain break at one end where I merged my molecule. The other end is displayed correctly. How can I fix that?

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Combine atom-spec non-alphanumeric no-nunderscore character error
by Ahmad Khalifa 01 Feb '19

01 Feb '19

I'm trying to combine a few chains from different models. I'm using: combine #1:.k,.e #2:.k,.e. I'm getting the above error, and I'm not sure why my selection isn't working! Regards.

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question
by Craig Scoville 31 Jan '19

31 Jan '19

Dear Staff -- I am interested in using Chimera but have a question regarding its use. I am interested in looking at the shape of small polypeptides --usually ranging from 5-20 amino acids -- does this program allow me to input amino acid sequences and then look at confirmational shapes? make substitutions and then compare confirmational shapes? Does the proprietary nature of my work prohibit me from using Chimera? Sincerely, Dr Scoville

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rmsd graph
by SEFA ÇELİK 31 Jan '19

31 Jan '19

Dear Dr. I am using Chimera software(windows platform). I tried to get rmsd graph(using the plotting in the MD Movie trajectory viewer). And I got the result. But, graph's x-axis "frame" and y-axis "rmsd" value. I want the x axis to be the "time". Briefly, I want to see how the value of rmsd changes with time. *I added files to the e-mail. Can you explain what "1001 frames" mean? And how do I convert "1001 frames" to time. I want to see the RMSD change by time.* Can you help with this? Could you explain in detail? Best regard Assoc Prof. Dr. Sefa Celik

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Morph conformation - side chains
by arrafzaher＠campus.technion.ac.il 28 Jan '19

28 Jan '19

Hi, I noticed Morph conformation only compares backbone Is it possible to compare side chains conformation change Lets say enzyme vs. phosphorylated same enzyme on a tyrosine residue (TPO) Thanks Zaher

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babel-type not found
by Ryan Cairns 25 Jan '19

25 Jan '19

Hi, When using AutoDock vina, I keep getting the message 'AttributeError: member babel_type not found'. I have uninstalled and reinstalled to try and fix it with no luck. Any suggestions on how to fix this? Thanks, Ryan Ryan Cairns PhD student School of Chemistry University of Nottingham pcxrc5(a)nottingham.ac.uk O'Reilly Research Group http://www.oreillyresearchgroup.com/ This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please contact the sender and delete the email and attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. Email communications with the University of Nottingham may be monitored where permitted by law.

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Select multiple chains
by Racaniello, Vincent R. 25 Jan '19

25 Jan '19

In pdb 4CTF there are multiple identical chains, e.g. A0, A1, A2, A3, A4 etc. I can select one with select :.A0 How do I select multiple chains, e.g. A0-A4? ______________________________ Vincent Racaniello, Ph.D. | Higgins Professor Department of Microbiology & Immunology Columbia University, New York virology.ws | microbe.tv "Tanto sa ciascuno quanto opera"

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Chimera Issue: Surface Calculation Failed - MSCalc returned code 5
by Megan Yung 25 Jan '19

25 Jan '19

Hello, I'm having some trouble generating surface models of large antibodies for an urgent project. I keep getting the mscalc return code 5 error message. I read through the forums and it seems that using the split command is the way to go, but I would not like to split this antibody. I'm trying to get a full rendition of the surface model of the antibody so that it is possible to 3D print the antibody. Can you please let me know if that would be possible? The pdb files of the 4 antibodies are attached. Thank you very much, Meg

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Re: [Chimera-users] Update VDW Dots During Torsion Rotation
by Eric Pettersen 24 Jan '19

24 Jan '19

Glad it did what you needed! —Eric > On Jan 24, 2019, at 11:29 AM, Brian E Coggins <bec2(a)duke.edu> wrote: > > Eric, > > Hack or not, this does the job perfectly! Many thanks. > > Brian > > >> On Jan 23, 2019, at 6:36 PM, Eric Pettersen <pett(a)cgl.ucsf.edu <mailto:pett@cgl.ucsf.edu>> wrote: >> >> Hi Brian, >> It seems the vdw command caches the computed surface points and that therefore various tricks with ~vdw/vdw don’t update the surface. However changing the dot density does clear the cache and cause a recomputation, so you can use this awful hack to get the vdw surface to update as you adjust torsions: >> >> perframe “vdwdens 5.1; vdwdens 5” >> >> Every frame, the density will be changed to 5.1 and then back to the (default) 5. You might want to use different numbers. I prefer not to be “credited” with this idea. :-) >> >> >> not Eric Pettersen >> not from the UCSF Computer Graphics Lab >> >> >>> On Jan 23, 2019, at 3:14 PM, Elaine Meng <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> wrote: >>> >>> Hi Brian, >>> This is not a direct answer to your question, but alternatives to showing VDW dots are: >>> >>> (A) show sphere representation (VDW spheres) instead of stick representation of atoms >>> >>> (B) show molecular surface, which will update as bonds are rotated. You could make it transparent and/or show it as mesh, e.g. commands: >>> >>> surftrans 75 >>> surftrans 0 >>> surfrep mesh >>> >>> There is also a “dot” style (as opposed to mesh and solid) but then you’d want to crank up the vertex density to put the dots closer together… e.g. select the surface with Ctrl-click and then use the Selection Inspector (open by clicking green magnifying glass icon), inspect: MSMS surface, increase “vertex density” and maybe dot size. >>> >>> Depending on the structure, however, molecular surface calculation may be slow and/or fail as you change the structure by rotating bonds. >>> >>> I hope this helps, >>> Elaine >>> ----- >>> Elaine C. Meng, Ph.D. >>> UCSF Chimera(X) team >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>>> On Jan 23, 2019, at 1:29 PM, Brian E Coggins <bec2(a)duke.edu <mailto:bec2@duke.edu>> wrote: >>>> >>>> Hello, >>>> >>>> If I am displaying atomic dots using the “vdw” command, is there any way to get the dots to update as structural changes are made? For example, if I am adjusting torsions in the Adjust Torsion box, is there a way to get the dots to follow along as the structure changes? >>>> >>>> Thanks, >>>> Brian >>>> >>>> --- >>>> Brian E. Coggins, Ph.D. >>>> Assistant Research Professor of Biochemistry >>>> Duke University, Durham, NC >>> >>> >>> _______________________________________________ >>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <https://urldefense.proofpoint.com/v2/url?u=http-3A__plato.cgl.ucsf.edu_mail…> >>> >> > > --- > Brian E. Coggins, Ph.D. > Assistant Research Professor of Biochemistry > Duke University, Durham, NC > > > >

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Update VDW Dots During Torsion Rotation
by Brian E Coggins 23 Jan '19

23 Jan '19

Hello, If I am displaying atomic dots using the “vdw” command, is there any way to get the dots to update as structural changes are made? For example, if I am adjusting torsions in the Adjust Torsion box, is there a way to get the dots to follow along as the structure changes? Thanks, Brian --- Brian E. Coggins, Ph.D. Assistant Research Professor of Biochemistry Duke University, Durham, NC

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Visualize dot_surface dat file in chimera
by Ashok Nayak 23 Jan '19

23 Jan '19

Hi, I have a HOLE dot surface fie exported from coot in the .DAT format. Unfortunately I cant display it in chimera. Could you suggest me the compatible format in chimera to visualize the dot surface files Its in X Y Z r g b Hexcol format 234.17638 238.94343 268.17244 0.44800 0.47168 0.80000 #7278cc 234.33047 238.06957 268.17244 0.44800 0.47168 0.80000 #7278cc 234.63396 237.23575 268.17244 0.44800 0.47168 0.80000 #7278cc 235.29419 242.56321 267.72878 0.44800 0.47168 0.80000 #7278cc Any suggestion will be appreciated

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Serine 371 in a protein (ATR)
by leifepeterson＠sbcglobal.net 22 Jan '19

22 Jan '19

Hi Elaine, A particular protein binds with e.g. Serine-371 of another protein (ATR). In order to find that pocket in a PDBQT image of ATR, can I simply look for AA=371? Thanks, Leif Peterson

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how to get chimera to use the auth_seq_id in .cif format files
by Carmen San Martin 21 Jan '19

21 Jan '19

Hi all, I am using chimera to display a structure with a 10-residue gap. When I use a pdb format file, the gap appears as a dashed line and everything is fine. However, when I convert the coordinate file to cif format, chimera draws a very long bond across the gap. Further, the residue numbering seems to have changed, so that now instead of skipping the 10 figures in the gap, the residues at both sides are consecutively numbered, and therefore the numbering in the rest of the protein is wrong. I understand this happens because chimera is using the cif column "label_seq_id" instead of "auth_seq_id" to identify the residue number. Is there a way to make chimera use the auth_seq_id column instead? Sorry if this has already been answered, I googled it and saw similar questions but not the actual answer to this one. Best, ------------------------------------------------------------- Carmen San Martín, Ph. D. Centro Nacional de Biotecnología (CNB-CSIC) Darwin, 3 28049-Madrid (SPAIN) Email: carmen(a)cnb.csic.es Phone: 34-91-5855450 Fax: 34-91-5854506 <http://www.cnb.csic.es/> http://tinyurl.com/carmensanmartinlab https://sites.google.com/site/adenonet/ ------------------------------------------------------------

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I-TASSER secondary structure
by nadineh.1991＠web.de 21 Jan '19

21 Jan '19

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match command
by Hernando J Sosa 20 Jan '19

20 Jan '19

Dear Chimera, Can somebody clarify the syntax of the match command. I am specifically trying to move several atoms (residues or ligands) to match their location in another model *without* moving the rest of the model. e.g. match #0:ADP.A #1:ADP.A works fine but moves the whole model #0 But match #0:ADP.A #1:ADP.A atoms Or using any other option after the atom specifications generate the following error: "an even number of space-separated atom specs are required" According to the user-guide website the syntax is: match atom-spec1 atom-spec2 options Not sure what the problem is. Thanks H.

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question
by Willenbring, Holger 18 Jan '19

18 Jan '19

Hello, Can UCSF Chimera be used to model the structure of an AAV capsid starting from the DNA sequence? Best, Holger Willenbring

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Volume blob and sum internal map value(s)
by Esser, Lothar (NIH/NCI) [E] 17 Jan '19

17 Jan '19

Hi, I seem to remember that the following is possible but I cannot figure it out anymore: One can read, say, an electron density map, contour it at desired level and in "Measure and Color Blobs" one can individually select blobs that are of interest and determine their volume and surface area. That works well. What I don't remember is how to integrate the map values inside the blob. I think it was implemented once but it currently escapes me. Any advice welcome. Thanks, Lothar

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