- Chimera-users - RBVI Mailing Lists

selecting amino acids and labeling
by Gonzalez, Mireya 18 Apr '13

18 Apr '13

To whom it should concern I am working on some docking structures. Previously I used to have Quimera version 1.7 installed in my computer. Recently I downloaded the version 1.8 but I am having problems identifying the amino acids that are in contact with my compound using the cursor. This function is inactivated. Furthermore if I hold the key Ctrl for selecting them and labeling it is also not doing it at all. Any help with this issue will be greatly appreciated. Mireya Gonzalez

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question
by sunwei_223 18 Apr '13

18 Apr '13

Dear sir I have some question in using your excellent Chimera. How can i set 5 symmetry to a 3 symmetry map? thank you

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AutoDock Vina and hydrogens
by Elaine Meng 16 Apr '13

16 Apr '13

Hello, Users of the AutoDock Vina interface in Chimera 1.7 should be aware of a potential "gotcha": the structures should include hydrogens, at least the "polar" (potentially H-bonding) ones. For the receptor, this is generally taken care of because the "add hydrogens in Chimera" option in the AutoDock Vina interface is turned on by default. However, there is no corresponding option for the ligand in that interface: instead, you need to add hydrogens to the ligand beforehand, for example with Chimera AddH. Polar hydrogens are needed for Vina to correctly recognize the atom types, to correctly calculate docking scores. In the current daily build (and for future releases) we have built in more protections so that if there are no hydrogens and you haven't added them with Chimera, they will still be added by the AutoDock prep scripts before the docking calculation. Recent fixes: <http://www.cgl.ucsf.edu/chimera/docs/relnotes/snapshot.html#bug_fixes> Download the daily build: <http://www.cgl.ucsf.edu/chimera/download.html#daily> Best, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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Tube representation of the motion projections along the eigen vectors
by Prasanna Venkatesh 16 Apr '13

16 Apr '13

Dear all, I request you to give me the steps for "Tube representation of the motion projections along the eigen vectors" in Gromacs. Please give me step wise details with the input file types required. Thank you in advance. Prasanna.

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docking with flexible side-chains
by Thomas Evangelidis 16 Apr '13

16 Apr '13

Dear Chimera developers, Isn't docking with flexible side-chains supported in the AutoDock Vina GUI? I am surprised I didn't find any pertinent information about it in the documentation or the mailing list archives. thanks, Thomas -- ====================================================================== Thomas Evangelidis PhD student University of Athens Faculty of Pharmacy Department of Pharmaceutical Chemistry Panepistimioupoli-Zografou 157 71 Athens GREECE email: tevang(a)pharm.uoa.gr tevang3(a)gmail.com website: https://sites.google.com/site/thomasevangelidishomepage/

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Technical problem!
by Narges Mortezaei 16 Apr '13

16 Apr '13

Dear Sir/Madam We have confronted with kind of problem using chimera. We have constructed an structure of P-pili containing subunits and epitopes. A few cylinders that are representing arms of antibody have also been added to the model. The problem comes when we want to copy the cylinders to make more out of them. I do select corresponding cylinder, but when it comes to copy in Model Panel a copy option is not activated. I also tried "mcopy" command, but it did not work as well. Would you please give me some hints how to copy these kind of objects. Sincerely, Narges Mortezaei

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(no subject)
by Muhammad ALi 16 Apr '13

16 Apr '13

hi can we make a DNA model with chimera???

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pdb
by Muhammad ALi 16 Apr '13

16 Apr '13

when I download a ligand from PDB site it contains may ligand molecules ..and kindly tell me how to get a single ligand????

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Radial density plots
by Pranav Shah 15 Apr '13

15 Apr '13

Hi Tom, I am trying to plot a graph of average density as a function of radius in Chimera v1.7. I tried the code that you wrote for Padma in an earlier post. However, Chimera spits up this error "Accelerators file C:\Program Files\Chimera 1.7\share\Accelerators\radial_density.py has no register_accelerators() function." when I try to load the radial_density.py in the keyboard shortcuts menu. Could you tell me how this bug can be fixed? Awaiting your assistance, Warm regards, Pranav Shah Postgraduate student (Infection and Immunobiology), College of Medical, Veterinary and Life Sciences, Institute of Infection, Immunity and Inflammation, University of Glasgow, Glasgow, Scotland, UK.

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IDLE : code completion under MAC OS X
by Benjamin SCHWARZ 12 Apr '13

12 Apr '13

Hello, I started to develop simple python/chimera scripts. The manual is rather poor on these aspects (btw, is there a doxygen somewhere ?), and therefore the code completion in the chimera IDLE shell is particularly useful… Unfortunately, on my MAC (OS X), it appears to be messy : the TAB key triggers the usual "completion scrollable list window" on both my windows and linux (debian) machines, but not on my MAC. Note that I am still able to scroll through the "invisible" choices by pressing TAB and then using the up and down arrows, it is just that I cannot see the list, which is a bit annoying to have a clear view at once. I guess this has more something to do with the IDLE configuration than with chimera itself, but I don't know how to dig that up, so if you have any idea how to solve this I'd be pleased to read from it. --Ben

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Very similar structures
by Rebecca Swett 11 Apr '13

11 Apr '13

Hi guys, I have a question, I have two structures that are different by just a few atoms. Is there any way I could use the selection tools in chimera to find them and display them? -- Rebecca Swett Wayne State University 357 Chemistry Detroit, MI 48201 Lab Phone 313-577-0552 Cell Phone 906-235-0768

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Re: [Chimera-users] Three suggestions
by Antoine Maillard 10 Apr '13

10 Apr '13

Dear Eric, Thank you for your replies and your quick implementation of an automated refresh for named selections! Concerning suggestion #1: changing Chain ID of a portion of a chain was meant to assist matchmaker in targeting the right domain and not let it take adventice (meaningless) pieces into account. I realize now that this could be quiet a challenge for Chimera to interpret in all the procedures already available... and will stick to the cut-into-domains-of-interest approach. About suggestion #2: the ~namesel command that you proposed would allow to edit the listing, which is sometimes useful, i.e. when you happen to get more and more named selections, sometimes similar in different models, and realize the names given were not specific enough. That would be nice! Suggestion #3: if this is a problem then leave it where it stands! (In case it is not: would it sound more reasonable to offer the window-size memorization as a tickable option? Could the window-location memorization and the tiling be combined when the "same" window is to be opened more than once?) All in all, suggestion #2 might make it: that's a big thank you already! Cheers, Antoine Antoine Maillard wrote: >> Dear Chimera developpers, >> >> Thank you so much for your work and your dedication! >> Having used Chimera quiet intensively recently, I have listed a few suggestions for your consideration. >> >> Suggestion #1: >> Tools > Structure Editing > Change Chain IDs: lacks a "restrict to current selection" button (would allow to name various domains of a single protein) > Are these domains disconnected from one another? Because I don't think there are many programs (including Chimera) that will like connected polypeptide chains that change chain IDs in the middle. If we're talking about disconnected domains then I can see the usefulness. Otherwise I would think that a named selection or and alias would be more appropriate -- and more descriptive. > >> Suggestion #2: >> Named selections: - I did not find out how to edit them (even "suppress" would add flexibility and reliability). >> - The list is not refreshed as session is closed (Windows). Thus opening and closing sessions one after the other results in merging the "Named selections" of all sessions successively opened... > In the current daily build if a named selection becomes empty (which will happen during session close for example) it will delete itself. Does this meet the need you're describing? Otherwise I could implement ~namesel for deleting them even when they're not empty... > >> Suggestion #3: >> The 'window-size memory' feature that was devised by Eric for the File>Open window would be of interest to most windows: model panel / matchmaker / match / etc... Could you make it a general feature of the various windows in the GUI? > Well, due to the way the windowing library we use (Tk) works, it is quite a headache to impose an overall size on a window a priori. The File->Open thing works by imposing a size on the browser widget inside the window and the window adjusts to compensate. I wouldn't want to try to do this on a generic window basis. Nonetheless, for certain dialogs where it would be high value (i.e. that get a lot of use and that are resized initially a lot) I could see implementing it. The Model Panel comes to mind as you suggested. I'd listen to other suggestions... > >> (It would also be a plus if the preferred location of any of these windows could be memorized as well.) > This has been suggested and I have thought about it. The are several problems. One is that it doesn't work well with tiling. Say you bring up some dialogs that get tiled. Then you bring up a dialog whose placement is remembered, and it is right on top of the tiled dialogs. Or say you make the main Chimera window larger today that you did yesterday -- there's an excellent chance that the memorized positions will be on top of the larger window. Or you put the Chimera window on the right side of your display instead of the left side. Or you put it on a second monitor. I think you get the idea. > > --Eric > > Eric Pettersen > UCSF Computer Graphics Lab > http://www.cgl.ucsf.edu > >> I trust your expert appreciation whether these suggestions are to be implemented sooner or later... or never :-( >> Thank you for your consideration and for your help! >> >> Antoine >> >> >> _______________________________________________ >> Chimera-users mailing list >> Chimera-users(a)cgl.ucsf.edu >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > >

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Re: [Chimera-users] Select incomplete sidechains
by Huang, Shengyou 10 Apr '13

10 Apr '13

Dear Chimera developers, Thank you for developing such a great and convenient software package. Is there a way to use commands to select/identify those incomplete sidechains of a protein? In addition, is it possible to do the DockPrep job using commands instead of menu? Thank you very much for your help! Shengyou Shengyou Huang, PhD Research Support Computing Division of Information Technology University of Missouri Email: huangshe(a)missouri.edu Phone: (573)882-3281

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Three suggestions
by Antoine Maillard 09 Apr '13

09 Apr '13

Dear Chimera developpers, Thank you so much for your work and your dedication! Having used Chimera quiet intensively recently, I have listed a few suggestions for your consideration. Suggestion #1: Tools > Structure Editing > Change Chain IDs: lacks a "restrict to current selection" button (would allow to name various domains of a single protein) Suggestion #2: Named selections: - I did not find out how to edit them (even "suppress" would add flexibility and reliability). - The list is not refreshed as session is closed (Windows). Thus opening and closing sessions one after the other results in merging the "Named selections" of all sessions successively opened... Suggestion #3: The 'window-size memory' feature that was devised by Eric for the File>Open window would be of interest to most windows: model panel / matchmaker / match / etc... Could you make it a general feature of the various windows in the GUI? (It would also be a plus if the preferred location of any of these windows could be memorized as well.) I trust your expert appreciation whether these suggestions are to be implemented sooner or later... or never :-( Thank you for your consideration and for your help! Antoine

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Create custom macros / commands
by Thomas Hrabe 09 Apr '13

09 Apr '13

Hi everyone, I wanted to know if custom "chimera command line" commands / macros can be created by a user? Is there any documentation available on that? Thanks, Thomas ---------------------------------- Thomas Hrabe (Ph.D.) Sanford-Burnham Medical Research Institute 10901 Torrey Pines Road 92037, La Jolla, CA, USA

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Suggestion regarding
by Jean-Didier Maréchal 09 Apr '13

09 Apr '13

Dear all, in the fast access window, the last structure files and session are listed. Would it be possible to organize those files under a project name? I think that would be an interesting feature. Cheers, JD **************************** Dr. Jean-Didier Maréchal Lecturer The Computational Biotechnological Chemistry Team Unitat de Química Física Departament de Química Universitat Autònoma de Barcelona Edifici C.n. 08193 Cerdanyola (Barcelona) Tel: +34.935814936 e-mail: JeanDidier.Marechal(a)uab.es www: http://g <http://asklipio.qf.uab.es>ent.uab.cat/jdidier<http://ent.uab.es/jdidier>

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computing dihedrals difference along simulation
by Ignacio Faustino 08 Apr '13

08 Apr '13

Dear Chimera users, I would like to know if there is a easy way to compute the difference between a couple of dihedrals a color a residue depending on the result. I guess I have to do some python scripting but just in case I want to ask. Regards, ************************************************************* Ignacio Faustino Plo, PhD student Institute for Research in Biomedicine (IRB Barcelona) Parc Cientific de Barcelona (PCB) C/ Baldiri i Reixac 10 08028 Barcelona - Spain email: ignacio.faustino(a)irbbarcelona.org *************************************************************

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Thumbnail images
by George Tzotzos 08 Apr '13

08 Apr '13

Is it possible to depict in Chimera a protein and/or ligand (any) in a water box. The reason I'm asking is because I want to show the thermodynamic cycle for calculating a binding free energy. The image should be high resolution for publication purposes. Many thanks in advance for any suggestions Regards George

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Command File
by Muhammad ALi 08 Apr '13

08 Apr '13

AOA Sir kindly tell me how to make a command file (containing required commands) for viewdock

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transfer positions to different sessions
by Dougherty, Matthew T 05 Apr '13

05 Apr '13

I am producing various animation movies. Each movie corresponding to a single session file. Each session has the same models in the same sequence on the model panel, although they may vary in terms of threshold, color, etc. Lets say I have positions P1,P2,...,Pn How can I transfer positions P3,P14-27 from session1.py to session2.py? thanks,

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Proxy / graphics issues related to Virtual Box?
by chris.wood＠stfc.ac.uk 05 Apr '13

05 Apr '13

Hello, Having fixed my main problem issue of getting Chimera to run on a Virtual Box (see my previous email), I've got two quick questions which may or may not be as a result of running Chimera on a Virtual Box: - When I have a structure open, I am unable to view any of the menus - when I click on a menu title, I can just see that the menus do open, but are below / behind the black canvas background (the closest analogy I can think of is that the z-index, the terminology used in CSS/HTML for determining which objects appear infront of other ones) appears to be incorrect - In Ubuntu (my virtual OS), when I try and fetch a structure from the EMDB, I get an error message that "Error fetching EMDB 1048: [Errno ftp error] proxy support for ftp protocol currently not implemented" - although I assume that this is normal behaviour when trying to download files across a proxy? o However, in Windows (my host OS) I get a different error when trying to fetch the same structure: error: [Errno 10061] No connection could be made because the target machine actively refused it File "C:\Program Files\Chimera 1.7\bin\lib\socket.py", line 571, in create_connection raise err See reply log for Python traceback. o When I use the "Check for updates" button in the Ubuntu version, it gives me a message that I am running chimera candidate 1.7, and that there is a newer version available, but when I click the same button in Windows, I get an error: "Unable to contact UCSF Computer Graphics Lab to check for new version. Either the network connection is down somewhere in between or an HTTP proxy needs to be configured with the Web Access preference." - although I do have the proxy server set in Network Places. Although these are relatively minor bugs, I thought you might like to be made aware of them (if you weren't already!), or that you might know how I could fix them, if they are problems to do with my setup! Cheers, Chris ------------------- Dr Chris Wood STFC Rutherford Appleton Laboratory Didcot OX11 0QX chris.wood(a)stfc.ac.uk<mailto:chris.wood@stfc.ac.uk> www.ccpem.ac.uk<http://www.ccpem.ac.uk> Tel: +44(0)1235 567864 Tel: +44(0)7909 586624 Fax: +44(0)1235 567801 Skype: chris_c_wood<callto://chris_c_wood/> -- Scanned by iCritical.

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docking
by Muhammad ALi 04 Apr '13

04 Apr '13

AOA sir plz tell me how to download a receptor file and a ligand file in PDB , and from where????

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Re: [Chimera-users] Chimera on a virtualbox
by Greg Couch 04 Apr '13

04 Apr '13

(No real need to involve the list, we'll figure this out and report back) -------- Original Message -------- Subject: Re: [Chimera-users] Chimera on a virtualbox Date: Tue, 05 Feb 2013 17:22:51 -0800 From: Greg Couch <gregc(a)cgl.ucsf.edu> To: chris.wood(a)stfc.ac.uk It appears as if you missed the: export LD_LIBRARY_PATH=$CHIMERA/lib before running gdb because the import of libgfxinfo.so failed. And there should be a space between "break" and "_exit" in the gdb command. -- Greg On 02/05/2013 04:38 PM, chris.wood(a)stfc.ac.uk wrote: > > Hi Greg, > > I know that doing anything with graphics within virtual machines is > not always a brilliant idea, but I have seen Chimera work in > VirtualBox and I wanted to get to the bottom of why mine doesn't... > > I've got the latest graphics driver on my host (and I run Chimera > successfully on it anyway). I've run the commands you suggested, with > the following output > > $ gdb $CHIMERA/bin/python2.7 > > GNU gdb (Ubuntu/Linaro 7.4-2012.04-0ubuntu2.1) 7.4-2012.04 > > Copyright (C) 2012 Free Software Foundation, Inc. > > License GPLv3+: GNU GPL version 3 or later > <http://gnu.org/licenses/gpl.html> > > This is free software: you are free to change and redistribute it. > > There is NO WARRANTY, to the extent permitted by law. Type "show copying" > > and "show warranty" for details. > > This GDB was configured as "x86_64-linux-gnu". > > For bug reporting instructions, please see: > > <http://bugs.launchpad.net/gdb-linaro/>... > > Reading symbols from /home/ccw/.local/chimera-1.7/bin/python2.7...done. > > (gdb) break_exit > > Undefined command: "break_exit". Try "help". > > (gdb) run $CHIMERA/share/__main__.py --debug > > Starting program: /home/ccw/.local/chimera-1.7/bin/python2.7 > $CHIMERA/share/__main__.py --debug > > [Thread debugging using libthread_db enabled] > > Using host libthread_db library "/lib/x86_64-linux-gnu/libthread_db.so.1". > > Traceback (most recent call last): > > File "/home/ccw/.local/chimera-1.7/share/__main__.py", line 69, in > <module> > > value = chimeraInit.init(sys.argv) > > File "/home/ccw/.local/chimera-1.7/share/chimeraInit.py", line 594, > in init > > import chimera > > File "/home/ccw/.local/chimera-1.7/share/chimera/__init__.py", line > 16, in <module> > > from _chimera import BBox, Camera, Color, ColorGroup, > DirectionalLight, LODControl, Lens, LensViewer, Light, Material, > MaterialColor, Model, NoGuiViewer, OGLFont, OSLAbbreviation, > OpenModels, OpenState, PathFinder, PixelMap, Plane, Point, > PositionalLight, Selectable, SharedState, SpotLight, Sphere, Texture, > TextureColor, TrackChanges, Vector, Viewer, X3DScene, Xform > > ImportError: libgfxinfo.so: cannot open shared object file: No such > file or directory > > [Inferior 1 (process 4025) exited with code 01] > > (gdb) bt > > No stack. > > I guess the lack of libgfxinfo.so is fairly significant, and I assume > that the result from bt is all part of the problem? > > Thanks, > > Chris > > *From:*chimera-users-bounces@cgl.ucsf.edu > [mailto:chimera-users-bounces@cgl.ucsf.edu] *On Behalf Of *Greg Couch > *Sent:* 05 February 2013 23:26 > *To:* Chimera-users(a)cgl.ucsf.edu > *Subject:* Re: [Chimera-users] Chimera on a virtualbox > > (Forgot to send reply to whole list) > > -------- Original Message -------- > > *Subject: *** > > > > Re: [Chimera-users] Chimera on a virtualbox > > *Date: *** > > > > Tue, 05 Feb 2013 13:51:47 -0800 > > *From: *** > > > > Greg Couch <gregc(a)cgl.ucsf.edu> <mailto:gregc@cgl.ucsf.edu> > > *To: *** > > > > chris.wood(a)stfc.ac.uk <mailto:chris.wood@stfc.ac.uk> > > Hi Chris, > > So what are you trying to do with Chimera inside a virtual machine? > Presumably, you're not trying to use it graphically because > virtualized graphics performance is usually abysmal. Chimera benefits > immensely from direct access to the graphics hardware. So that leaves > using Chimera as a server, and for that the headless version of > Chimera is usually better -- the headless version uses a software > implementation of OpenGL and thus avoids any driver issues. > > That said, this bug is still likely to be related to OpenGL support in > VirtualBox. Make sure the computer that VirtualBox is running on has > an up-to-date OpenGL graphics driver. It doesn't matter what > VirtualBox does if the underlying system has a bad graphics driver. > > To confirm that the bug is in the graphics driver, get a backtrace of > where the error occurs by using gdb as follows in a Terminal window > (and assuming there is a symbolic link to the chimera binary on your > path): > > % export CHIMERA=`chimera --root` > % export LD_LIBRARY_PATH=$CHIMERA/lib > % gdb $CHIMERA/bin/python2.7 > (gdb) break_exit > (gdb) run $CHIMERA/share/__main__.py --debug > (gdb) bt > > The '%' and '(gdb)' parts are the shell and gdb prompts, > respectively. The output from the bt command will probably be in > Chimera's molecular drawing code (as opposed to drawing the UI). If > you need help interpreting the chimera backtrace, you can send it to me. > > HTH, > > Greg > > On 02/05/2013 12:48 PM, chris.wood(a)stfc.ac.uk > <mailto:chris.wood@stfc.ac.uk> wrote: > > Hello all, > > I'm trying to run Chimera on VirtualBox. The installation > completes fine, but when I try and run the program (|cd| to the > bin directory and run |./chimera|) I see > > X Error of failed request: BadDrawable (invalid Pixmap or Window > parameter) > > Major opcode of failed request: 72 (X_PutImage) > > Resource id in failed request: 0x480006a > > Serial number of failed request: 1382 > > Current serial number in output stream: 1388 > > I've tried enabling / disabling hardware virtualization & 3D > acceleration, but to no avail. Although people do seem to have > problems with chimera on a virtualbox, it normally seems to be a > problem with OpenGL, which this doesn't seem to be. > > Has anyone seen this error before? Is there anything else I'm > missing? I can't even work out if it's a hardware, VirtualBox, or > OS problem... > > ** > > *System:* > > VirtualBox 4.2.4 > Guest additions 4.2.4 > > Guest OS: Ubuntu 12.04 > Host OS: Windows 7 professional > > Thanks in advance! > > Chris > > ------------------- > > Dr Chris Wood > > STFC Rutherford Appleton Laboratory > > Didcot > > OX11 0QX > > chris.wood(a)stfc.ac.uk <mailto:chris.wood@stfc.ac.uk> > www.ccpem.ac.uk <http://www.ccpem.ac.uk> > > > Tel: +44(0)1235 567864 > > Tel: +44(0)7909 586624 > Fax: +44(0)1235 567801 > > -- > Scanned by iCritical. > > > -- > Scanned by iCritical. > >

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Resolution
by Muhammad ALi 04 Apr '13

04 Apr '13

AoA I am student of BS Bioinformatics & Biotechnology How to check or see the resolution of a model in Angstrom Chimera , kindly tell me

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deleting entries from rapid access list (plain text format)
by Boaz Shaanan 02 Apr '13

02 Apr '13

Hi, Is there a way to delete entries from the rapid access list without having to edit the preferences file? If there isn't such a way, is it possible to request to add such feature? 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 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710

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Weird looking stretch in ribbon presentation
by Boaz Shaanan 30 Mar '13

30 Mar '13

Hi , I came across a weird looking stretch when I use ribbons presentation (latest build x86_64, 38529, 27/3/13). Please check it yourself. In the entry 2pan, if you select residues 114-115 (Phe-Gln) and a few residues before and after in any chain (well, I checked C & D, I guess it's the same for all chains) and use ribbons + side-chains presentation the Ca-Cb gets very long compared to backbone+side-chain presentation (the Cb's are in the same place in both presentation, of course). In fact, the ribbon trace is shifted away from the backbone really is, hence the Ca-Cb bond gets excessively long. It probably has to do with the shape of the turn in this stretch and the way the ribbons are calculated. However as this is an important region for my analysis it drew my attention by its weirdness. Is there no remedy for this? 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 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710

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distance label decimal places
by matheus froeyen 28 Mar '13

28 Mar '13

Hi, does someone know how I can control the number of decimal places shown in a distance label using the command line? thanks! mathy

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transparency command unrecognized
by Corey Fugate 28 Mar '13

28 Mar '13

I am following the Chimera Movie Making tutorial, but when I use the command "transp 80,r" the command line tells me, "Unrecognized command: "transp". I tried replacing "transp" with "transparency" and got the same result. Can someone explain to me why this isn't working? (I'm using build 1.5.3 on my MacBook. Thanks, Corey

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Reg: Hydrogen Bond Analysis
by Amit Jaiswal 27 Mar '13

27 Mar '13

Dear Chimera Users, I am new to chimera and I have some protein protein interaction results to be analysed. Most of the results are from HADDOCK server which gives a protein protein complex. So, is it possible to visualize the hydrogen bonds formed between the proteins using chimera? If yes, how? I am eagerly waiting for the answer. -- Yours Sincerely, ~~~~~~~~~~~~~~~~~~~~~~~~ Amit Jaiswal, Department of Bioinformatics, School of Life Sciences, Pondicherry Central University, Kalapet, Pondicherry, Puducherry - 605 014. ~~~~~~~~~~~~~~~~~~~~~~~~~

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sphere representation for specific atoms
by Xiongzhuo Gao 27 Mar '13

27 Mar '13

Hi, I'm trying to highlight several CA atoms in one protein structure with sphere. I tried a lot followed the suggestions online, but couldn't make that work. Could you please tell me how to do that. Thank you so much. Best, Stephen

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need help
by Hira Saleem 25 Mar '13

25 Mar '13

Respected fellows! i need help from you. actually i am working on my project and uses chimera for this . i have a problem because i have a huge data and i have to collect RMSD value of 10000 pdb ids in a 262 by 262 matrix. just wanted to know if there is another procedure to collect value instead of collecting manually. because it takes too much time and very hectic work. waiting for your precious suggestion and will be very thankful to you.

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torsion angles to x,y,z coordinate
by Chinh Su Tran To 23 Mar '13

23 Mar '13

Dear Chimera users, I obtained some dihedral angles around some rotatable bonds of my molecule's conformations. I used GA to get new sets of those torsions, now I need to convert them back to x,y,z coordinates (new conformations) Is it possible to do that in Chimera? Please help. Thank you. Chinh

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3D projection of eigen vectors
by Prasanna Venkatesh 22 Mar '13

22 Mar '13

Dear support member, I would like to know the steps or command lines that I should follow to make 3D projection of eigen vectors like Tube representation or porcupine plots in Chimera. Thank you in advance. Regards, Prasanna Ph.D student Ajou university, South Korea

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internal coordinates (z-matrix) in chimera
by Chinh Su Tran To 21 Mar '13

21 Mar '13

Hi, I have some results after running docking from DOCK. I'd like to obtain information of internal coordinates (bond, angle, torsion OR z-matrix). Could anyone please give me any suggestion how to do that in Chimera? Or if possible, please suggest me some references that can help me find it out. I have bunch of conformations, so I may not use the gui. Thank you. Chinh

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importing maps into chimera
by Arnaout, M. Amin,M.D. 21 Mar '13

21 Mar '13

What format does Chimera accept for ED maps? I tried .mtz files but did not work. Thank you. The information in this e-mail is intended only for the person to whom it is addressed. If you believe this e-mail was sent to you in error and the e-mail contains patient information, please contact the Partners Compliance HelpLine at http://www.partners.org/complianceline . If the e-mail was sent to you in error but does not contain patient information, please contact the sender and properly dispose of the e-mail.

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re
by Larry Simpson 21 Mar '13

21 Mar '13

Hi I have a strange problem with Chimera 1.7. My computer (Windows 7 64 bit) just had Microsoft updates last night and now Chimera does not see any drives but C and D. I usually use files on virtual drives E, etc. I tried rebooting, reinstalling Chimera but it is still the same problem. Any suggestions? Larry

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how to make super8.msf.
by han xiaodon 21 Mar '13

21 Mar '13

dear professor. would you share me how to make super8.msf.

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MSI Installer
by Yanni 20 Mar '13

20 Mar '13

Hello Do you have a chimera MSI installer available to download? Many thanks Yanni

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Re: [Chimera-users] show alpha-carbon as sphere in chimera
by Elaine Meng 19 Mar '13

19 Mar '13

On Mar 18, 2013, at 8:07 PM, Feixia wrote: > Hi Elaine, > Is there a way to show alpha-carbon only in Chimera as sphere? I can show beta-carbon, but always together with alpha-carbon. Alpha-carbon for some reason doesn't show by itself. Thanks a lot. > Best, > Feixia Hi Feixia, Maybe you are also displaying ribbon. By default when the ribbon is shown, the alpha-carbon will not show. You can allow showing both ribbon and alpha-carbon with command: ribbackbone <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/ribbackbone.html> However, you can see the "real" position of the alpha-carbon is not exactly on the ribbon. Sometimes it will seem to float away, and the image might not look good. That is because the default ribbon is a smooth interpolation. Possible ways to handle this issue: (a) don't show ribbon (b) make the alpha-carbon sphere(s) big enough and/or change the viewing angle so it is not obviously floating away from the ribbon. Whether this is possible depends on which positions you are displaying and the specific backbone conformation in those areas. (c) change the ribbon from the default B-spline to cardinal spline, with or without some compromise smoothing, for example with commands: ribspline cardinal ribspline cardinal smooth strand <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/ribspline.html> More discussion/explanation of this issue: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/ribbonstyle/ribbon…> I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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Fwd: Re: Version 1.7 on linux
by Greg Couch 19 Mar '13

19 Mar '13

(Forgot to reply to list as well.) Hi Austin, What's your alias? chimera should *not* be on your PATH, it expects to find its version of various system libraries. Instead put a symbolic link to CHIMERA/bin/chimera in one of the directories on your PATH. Not sure what you mean about two threads, a screenshot would help. HTH, Greg On 03/19/2013 12:31 PM, Austin B. Yongye wrote: > Hello Chimera users, > I just installed version 1.7 on my centos v5.4 machine. When I launch > it using an alias, there is a splash across my entire screen and two > threads are shown on the bottom panel. This splash persists for long, > and I get the usual GUI only after switching between the two threads a > couple of times. When I proceed to open a structure, nothing shows up > on the GUI though it says a structure has been opened. > All these problems go away when I launch chimera directly from the > installation directory. > Any suggestions? Thanks. > Austin- > >

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How to change water molecule from triangle stick to folded line stick?
by 강현아 19 Mar '13

19 Mar '13

Hello, Chimera Users! I am just a beginner and haven’t learned much about Chimera. When I load water molecules in Chimera main window, (TIP3P water) they have triangle shape. Then, I have changed option to stick or ball&stick. (action>atoms/bonds>stick or ball&stick) But, they are still triangle. It looks like there is H-H covalent bond in H2O. How can I remove this unwanted bond? Is there any other option for molecule shape? Like licorice… Please let me know how can I draw water with folded line stick shape, not triangle. Thanks in advance. Best regards, Hyeona Kang

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simple question
by Francesco Malatesta 19 Mar '13

19 Mar '13

Hello I would like to ask a simple question on selection. In the GroEL-GroES complex (pdb 1aon) how do you select, for example, hydrophobic or acidic residues or both in the say J chain? thank you very much Francesco Malatesta

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Colors of van der Waals speheres
by Rosa Miralles 19 Mar '13

19 Mar '13

Hi, I would like to create an image with van der Waals radii colored in only one color instead of being colored as the corresponding atoms. Is it possible to choose the color of the van der Waals spheres? Thanks for your help, Rosa.

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Import Chimera Modules
by Jonathan Williams 18 Mar '13

18 Mar '13

Hello, I am currently trying to import Chimera modules into a non-Chimera python installation. I have referenced previous messages from this mailing list (http://www.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003620.html) and have added the relevant paths to Chimera in the LD_LIBRARY_PATH, PYTHONPATH, and CHIMERA environment variables. However when I try to import Chimera, Midas or "import chimeraInit" followed by "chimeraInit.init([])" I receive the following error: >>> import chimeraInit >>> chimeraInit.init([]) Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/Applications/Chimera.app/Contents/Resources/share/chimeraInit.py", line 594, in init import chimera File "/Applications/Chimera.app/Contents/Resources/share/chimera/__init__.py", line 16, in <module> from _chimera import BBox, Camera, Color, ColorGroup, DirectionalLight, LODControl, Lens, LensViewer, Light, Material, MaterialColor, Model, NoGuiViewer, OGLFont, OSLAbbreviation, OpenModels, OpenState, PathFinder, PixelMap, Plane, Point, PositionalLight, Selectable, SharedState, SpotLight, Sphere, Texture, TextureColor, TrackChanges, Vector, Viewer, X3DScene, Xform ImportError: dlopen(/Applications/Chimera.app/Contents/Resources/lib/_chimera.so, 2): Symbol not found: __cg_TIFFClientOpen Referenced from: /System/Library/Frameworks/ImageIO.framework/Versions/A/ImageIO Expected in: /Applications/Chimera.app/Contents/Resources/lib/libTIFF.dylib in /System/Library/Frameworks/ImageIO.framework/Versions/A/ImageIO >>> I am using MacOSX 10.8.2, Python 2.7.3, and Chimera 1.7 (build 38197) for 64bit Mac. Any help or advice would be greatly appreciated, Jon Williams

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Transparent single atoms when rendering stereoimages
by Rebecca Swett 18 Mar '13

18 Mar '13

Hi, i'm rendering some peptides structures that have single magnesium and manganese atoms in frame, and when I save the images as a stereopair, the atoms render as transparent, with protein ribbon showing through. I've tried several different colors on this, I think it's just a bug. The tips of sidechains also are transparent where the atoms are showing. I"m using the windows 64 bit build, in 1.7, downloaded today. -- Rebecca Swett Wayne State University 357 Chemistry Detroit, MI 48201 Lab Phone 313-577-0552 Cell Phone 906-235-0768

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define plane question
by Steven Waldauer 16 Mar '13

16 Mar '13

Hi Everyone, Hopefully this isn't a stupid question. I've used the define plane command for a few residues of slightly twisted beta-strand, trying to judge the distance and twist in relation to a helix across the binding groove at different conditions. It seems to work the way I would like it to, but I would like to know in more specific terms, how the plane is actually determined. When the structure measurements data is saved, the file returns the center coordinate, normal vector, and the radius. Could anyone tell me how these values are determined? For define axes, I can follow references from ksdssp, but there's really no similar definition for the define plane command in the user documentation. Thanks, Steve

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chimera and modeller
by Tomek Wlodarski 15 Mar '13

15 Mar '13

Hi! I am trying to run Modeller from Chimera (Model/Refine Loops). I have downloaded the newest version of both, and I can run Modeller as a stand alone software via python. As a location of Modeller exe I put: /usr/lib/modeller9.11/bin/mod9.11 however when I try to run this it does nothing... Status is "completed" while State is "running" and Run time is (-). On the other hand I can run via Modeller server.. When I tried to run /usr/lib/modeller9.11/bin/mod9.11 I got: FATAL ERROR: MODINSTALL9v11 environment variable not set: incomplete MODELLER installation Any ideas or suggestions? Thanks a lot! Best! tomek

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structure
by Gonzalez, Mireya 15 Mar '13

15 Mar '13

To whom it should concern I am using your chimera on a specific protein that has/display 8 chains (A,B,C,D,E,F,G,H) with the same sequence. I would like to know how to hide the chains so I can work with one chain at a time in order to see where exactly my compound is binding so I can get the amino acid domain. Any help with this matter will be greatly appreciated. Dr. Mireya Gonzalez-Begne Research Assistant Professor University of Rochester Center for Oral Biology 601 Elmwood Ave. Rochester, NY Telephone: (585)273-1424

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3 DAYS! autoPACK Visualization Challenge: HIV in Blood Plasma due March 18
by Graham Johnson (qb3＠UCSF) 15 Mar '13

15 Mar '13

Autodesk unites with UCSF and TSRI to challenge you to explore the mysterious world of HIV in vivo. We will provide competitors with a cellPACK model of HIV in blood plasma and a powerful open source app, called autoPACK. It is up to you to convey humanity's complex relationships with this virus, be they emotional, political, or intellectual. We need your help to excite general audiences with visuals that will help us spread interest in the search for a cure. We challenge you to use the animation tools available in Chimera, namely the new Animation GUI (Tools>Utilities>Animation), to create a movie and submit it to the challenge. You may submit to any of the following categories: • Open Video: (grand prize $2,500 cash) competing against professional animators who are 3 months in • Open Image: (grand prize $1,500 cash) competing against professional artists who are 3 months in • Newly opened, 3 day long, Molecular-Viewer-Only: ($250, 3D print of HIV model, and AMD graphics card) competing strictly against other Chimera or PMV users only. Critical details on the following pages will help you get started immediately: 1) General challenge site: http://www.autopack.org/cellpackchallenge2012 2) Overview, installation, and animation instructions for Chimera-autoPACK: http://www.autopack.org/documentation/tutorials/molecular-viewers 3) Official autoPACK Visualization Challenge website to register and enter for free: http://autopack.cgsociety.org 4) Full prize details: http://autopack.cgsociety.org/autopack/prizes Please let me know if you have any questions and good luck! Graham Graham Johnson PhD qb3@UCSF Fellow UCSF Lab: http://mesoscope.org Medical Illustration: http://grahamj.com Enter the autoPACK Visualization Challenge! Ends March 18 http://autopack.cgsociety.org

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Reduce mesh density?
by Maja Divjak 13 Mar '13

13 Mar '13

Hello Chimera, I would like to export some protein models in obj format and I was wondering if there is some way of reducing the mesh complexity when I do that please? I am using the models for animations in Maya and when I use the mesh reduce feature in Maya, Im getting some rather odd results, so was wondering if I can actually simplify the models first in Chimera? Thank you for your time, Maja Divjak Walter and Eliza Hall Institute, Melbourne, Australia ______________________________________________________________________ The information in this email is confidential and intended solely for the addressee. You must not disclose, forward, print or use it without the permission of the sender. ______________________________________________________________________

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