- Chimera-users - RBVI Mailing Lists

Coloring map by curvature
by Joel Meyerson 29 Jan '14

29 Jan '14

Hi, Is it possible to color a map based on surface curvature? Thanks, Joel

4 4

adding GalNac moiety on Threonine residue
by Elsa Marquez 28 Jan '14

28 Jan '14

Hi there! Do you guys know if I can add or somehow draw a carbohydrate moiety such as GalNac to a single Threonine in a protein complex? Thanks! Elsa Marquez University of Alberta

2 1

Surface Transparency Command Issues
by Joshua Carter 28 Jan '14

28 Jan '14

Hello, I'm having trouble getting the surface transparency command to work correctly. I'm currently making a movie about the formation of a protein complex and I want the subunits to be shown as ribbons while they dock and then after they dock the electrostatic surface to appear. I have the script written and the surface generated but when I use either the surftransp or transparency command nothing happens. The command is correct, if I use it to change the transparency of a ribbon or atom it does so, but if I try to make the surface appear after docking nothing changes. In addition, if I go to the Actions menu and change the surface transparency from there it also works. If you could help me figure out why the command won't work that would be extremely helpful. Thanks,Josh

2 1

Re: [Chimera-users] Overlay structures in Chimera (UNCLASSIFIED)
by Elaine Meng 28 Jan '14

28 Jan '14

On Jan 28, 2014, at 9:45 AM, "Keasey, Sarah L CTR USARMY MEDCOM USAMRIID (US)" <sarah.l.keasey.ctr(a)mail.mil> wrote: > Elaine, > > I have a new question regarding overlaying structures using Chimera. > > I have opened two structures in Chimera. I am trying to move them so that they are overlaid. It appears as though I should be able to inactivate one of the structures in order to freely move the other, but this doesn't work for me and I'm not sure where I am going wrong. When I inactivate one structure, I can freely rotate the other, but not move it from one place to another. I have watched the youtube video here: http://www.youtube.com/watch?v=6VGYo1pRRZ8 which deals with merging two structures, and also watched the "Sequential Fitting" video on the "Videos" page of the UCSF Chimera site. > > Any suggestions for what I am doing wrong? I apologize for such elementary questions, I am a new Chimera user. > > Thanks in advance, > Sarah Keasey Hi Sarah, (we generally ask everyone to send questions to chimera-users(a)cgl.ucsf.edu, CC'd here, so that everybody can benefit, unless the data are private) Those videos aren't that relevant to your situation. More relevant is the manual page discussing the various ways to superimpose structures. The Chimera User's Guide can be searched or browsed from the Help menu, or you can see the same thing on our website, e.g.: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/superposition.html> If using the mouse to move one structure, what you did is exactly correct: inactivate the other structure. The mouse should continue to work exactly the same for the movable structure as when everything was movable (both rotation and translation). The default control for XY-translation is middle mouse button, if you have one. For touchpad or mouse with fewer buttons, see here: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/mouse.html> However, more often one doesn't use the tedious approach of trying to do it by hand, and instead uses one of the other superposition methods. The easiest is usually MatchMaker (in the menu under Tools… Structure Comparison), so I would try that first. <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/matchmaker/matchm…> To help you become more familiar with Chimera, there are several tutorials in the User's Guide (again also available from Help menu), ranging from "getting started" to more advanced. <http://www.rbvi.ucsf.edu/chimera/current/docs/UsersGuide/frametut.html> 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

1 0

Multialign Viewer Header Definition File (UNCLASSIFIED)
by Keasey, Sarah L CTR USARMY MEDCOM USAMRIID (US) 24 Jan '14

24 Jan '14

Classification: UNCLASSIFIED Caveats: NONE Hello, I would like to generate a Header Definition File to load in to Multialign Viewer. I am unclear on the format of the file though, I keep getting errors when I try to load the file in and I think it has something to do with the way I am formatting the file. Would you be able to provide an example Header Definition file? Thank you in advance, Sarah Keasey Graduate Student University of Maryland, Baltimore County ORISE participant, USAMRIID, Fort Detrick MD Classification: UNCLASSIFIED Caveats: NONE

2 3

Segger : command line
by agnel-praveen.joseph＠stfc.ac.uk 24 Jan '14

24 Jan '14

Hi, I would like to automate watershed segmentation (Segger) on a set of volumes. Given that I have the details on the volume threshold, number of smoothing steps and minimum voxels in each region, is there a way to automate segmentation with different parameter inputs? Many Thanks. -- Scanned by iCritical.

2 2

Chimera Issues
by Roy Assis 21 Jan '14

21 Jan '14

Hello ! For some time i've been using chimera, but for some reason a week ago, when I try to lunch chimera, I get an error message (attached). Please help Roy Assis

2 1

movie recode
by Wenda Wang 21 Jan '14

21 Jan '14

Dear List, I am trying to use UCSF chimera to make a movie after TEM reconstruction using IMOD. But an error message always pops out, even I use the script in the examples. Belows shows the error messages in the Reply Log. Can anyone take a look and give me some clue where the problem is? Thank you. ----------------------------- C:\Program Files\Chimera 1.8.1\bin\ffmpeg.exe -r 25 -i c:\users\337\appdata\local\temp\chimovie_zUrR-%05d.ppm -vf crop=(in_w/2)*2:(in_h/2)*2:0:0 -y -vcodec libx264 -f mp4 -vb 200.0k C:\Users\Public\Desktop\rock.mp4 An error occurred during encoding. See Reply Log for details. Error during MPEG encoding: ----------------------------- Exit value: 1 Error message: ----------------------------- C:\Program Files\Chimera 1.8.1\bin\ffmpeg.exe -r 25 -i c:\users\337\appdata\local\temp\chimovie_zUrR-%05d.ppm -y -vcodec libvpx -f webm -vb 200.0k C:\Users\Public\Desktop\rock.webm An error occurred during encoding. See Reply Log for details. Error during MPEG encoding: ----------------------------- Exit value: 1 Error message: ----------------------------- C:\Program Files\Chimera 1.8.1\bin\ffmpeg.exe -r 25 -i c:\users\337\appdata\local\temp\chimovie_zUrR-%05d.ppm -y -vcodec libtheora -f ogg -vb 200.0k C:\Users\Public\Desktop\rock.ogv An error occurred during encoding. See Reply Log for details. Error during MPEG encoding: ----------------------------- Exit value: 1 Error message: Thank you very much, Wenda Wenda Wang, PhD candidate Department of Materials Sciences and Engineering, Drexel University, Philadelphia, PA 215-6883348

2 1

Morphing
by James Naismith 20 Jan '14

20 Jan '14

I am experimenting with the morphing feature. I know I am being very stupid but I cannot get the analysis to work. I am using a MAC OSX latest version. I have created my morph which is running nicely. What I would like to do is analyse the morph for VDW clashes. (That is in going from structure 1 to structure 2, what residues would have to move). First problem is when I run cluster (under analysis in MD movie) then generate residue interaction for cluster, up pop a new dialogue with warnings but seems to ask about calculations When I click OK or apply I get a new box residue interaction contact parameters This always generates an error “No atoms designated for clash detection’ I seem only to have four options themselves all others atoms (default) other atoms in same model second set of designated atoms Any help gratefully received (Ps I have installed the latest cytoscope but it does not have the structure.viz plugin; I keep getting errors trying to install older version) best Jim Jim Naismith The University of St Andrews is a charity registered in Scotland : No SC013532

2 2

Re: [Chimera-users] [Chimera] #12778: failure assigning charges to FAD (was: Chimera bug report submission)
by Eric Pettersen 17 Jan '14

17 Jan '14

Hi Will, The underlying program that Chimera uses to compute charges, antechamber/sqm from AmberTools, frequently fails for molecules with regions of concentrated negative charge, such as the central phosphate connector of FAD. It not really something I can do much about. Nonetheless, the failure not only depends on the charge density but also on the specific atomic geometry. So for instance, I can compute the charges for the FAD in 4kpu, though it does take a long time (about 10 minutes). This means that there is kind of a work around. Compute the charges in a structure that works and then transfer them to your structure. You do this by bringing up the Render by Attribute tool after successfully computing charges and using it's File->Save Attributes menu entry to save the charges to a file. You should select the FAD and then restrict the save to selected atoms. Edit the resulting file and change the residue name and chain ID (in this case 401.A) to FAD so that it can be applied to all FADs in your structure. Then in the Chimera with your structure open, read in the charge-attribute file with the Define Attributes tool. To save you a lot of the effort here, I've attached the edited charge-attribute file I saved from 4kpu. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

how to display coordinate axes
by Michael H Peters 17 Jan '14

17 Jan '14

Hi: I have a simple question - How do I display the lab or fixed frame coordinate axes? I am using the windows 32 bit UCSF Chimera on my desktop. In rasmol the command is "axes on". I cannot find anything similar in Chimera. Thanks for your help. An axes display is critical if you need to know the spatial orientation wrt the lab frame. Best wishes, Michael Dr. Michael H. Peters mpeters(a)vcu.edu 804-828-7790 www.engineering.vcu.edu/proteinengineering

3 2

pyroglutamate distorted in 3PFJ
by Craig Dana 17 Jan '14

17 Jan '14

I'm looking at the N-terminal pyroglutamate residue in PDB: 3PFJ. It is clearly distorted, but when I open the same PDB file in VMD, the pyroglutamate is not distorted.

3 2

Failed to start chimera
by jupiter 17 Jan '14

17 Jan '14

Hi, I installed Chimera 1.7 on CentOS 6.4. I can run any opengl applications, but failed to run chimera , it got following error message. Appreciate any tips to fix this issue. X Error of failed request: BadMatch (invalid parameter attributes) Major opcode of failed request: 72 (X_PutImage) Serial number of failed request: 34 Current serial number in output stream: 37

1 1

Re: [Chimera-users] rna and set shadows commands
by Elaine Meng 16 Jan '14

16 Jan '14

On Jan 9, 2014, at 12:07 PM, "pythonchemia Gazeta.pl" <pythonchemia(a)gazeta.pl> wrote: > > Hello Elaine C. Meng > > Thank you very much for your reply and sorry that I answer only now. > When it comes to command rna path and rna model your tips helped me. :) > Although I do not know how to define the path for the command operations rna duplex. : ( > > Unfortunately for me the system WinXP / Chimera 1.8 - 32bit shadows set command does not work. : ( > Chimera returns this message: > > - Unable to turn on shadows (shadows not supported) > > After opening the Chimera Reply log returns this message: > > Disabled programs because the GPU and graphics driver bug > you encountered while compiling a vertex shader. > -------------------------------------------------- ----------- > > Maybe my graphics card is inappropriate? > > The User's Guide about the Build Structure writes that the helical DNA / RNA (not yet Implemented ) > and this option is disabled. > > Sincerely, Janusz Grabowski Hi Janusz, The message suggests your computer can't do the shadows. It might help to update your graphics driver, but I don't know for certain. However, other "set" options should work, for example: set bgColor white As mentioned in the "rna duplex" description, the path file is created using the command "rna path": <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/rna.html#duplex> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/rna.html#path> Also, as mentioned in an earlier message you have to get a daily build (version 1.9), also available from our download page, to use the "helical DNA/RNA" option in Build Structure. <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2013-December/009497.html> It is recommended to send chimera questions to chimera-users(a)cgl.ucsf.edu instead of to me directly. Thanks, Elaine

2 1

Re: [Chimera-users] batch writing of attributes
by Eric Pettersen 14 Jan '14

14 Jan '14

Hi Jay, We thought as much really. Well, you are going to have to use a Python script. The good news is that it's a really simple Python script. Put the following in a file whose name ends in ".py": from chimera import openModels, Molecule for m in openModels.list(modelTypes=[Molecule]): from OpenSave import osOpen f = osOpen("~/surfData/%s.data" % m.name, "w") for a in m.atoms: print>>f, a, getattr(a, "areaSES", 0.0) f.close() The indentation matters, so make sure to preserve it. Then once you open your model and surface it, you can run the above script simply by opening it with the "open" command. It will create a file with a list of atoms and corresponding surface areas. The file will be named <model name>.data and it will be in the "surfData" folder in your home directory, so make sure that folder exists beforehand or modify the script to have it go to another location. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Jan 14, 2014, at 5:56 AM, "Eifler, Jay Q. (UMKC-Student)" wrote: > Actually I'm doing ab-initio quantum mechanical calculations and need > to analyze on a atom and residue basis. I've already been able to > save the atom and residue results but can't figure out how to automate > it since you have got to click buttons in the render/select attribute. The > Chimera notes seem to imply it should be possible to save attributes to > file. However, areaSAS is supposed to be an attribute but doesn't seem > to belong to the model attributes. > From: Eric Pettersen > Sent: Monday, January 13, 2014 4:05 PM > To: Eifler, Jay Q. (UMKC-Student) > Cc: <Chimera-users(a)cgl.ucsf.edu> List > Subject: Re: [Chimera-users] batch writing of attributes > > On Jan 11, 2014, at 1:58 PM, Jay Eifler wrote: > >> >> I'm trying to automate saving the areaSAS for a bunch >> of models. I've got no problem loading the models, etc. >> The problem is simply how do I use command line >> arguments to save the areaSAS. I've tried writesel. This >> works all fine in Render/Select by attribute simply >> because it has a feature to save the areaSAS to a file. >> Thanks. > > Hi Jay, > Do you really need the values on a per-atom basis? If you just need the grand total, it's reported in the reply log so you could just open and surface your structures one by one via a script (one by one to avoid possibly running out of memory) and then afterward save the reply log contents to a file manually (there's a "Save" button on the reply log). > > --Eric > > Eric Pettersen > UCSF Computer Graphics Lab > http://www.cgl.ucsf.edu

1 0

Problem with HEADER keyword in PDBs
by Thomas Hrabe 14 Jan '14

14 Jan '14

Hi everyone, I believe I found a problem with the >HEADER< keyword in PDB files. Some programs may create pdbs with the header keyword specifying the origin or a name of a chain or other metadata with the coordinates below. PyMol understands this keyword and colors chains that have identical chain ID (see example attached) in multiple colors while chimera interprets all as one chain. Thanks, Thomas

3 2

MD trajectory play by commandline
by inhee park 14 Jan '14

14 Jan '14

Dear Chimera developers and users: I am using Chimera (production version 1.8 (build 38824) 2013-06-07 21:09:20 UTC). I wanted to process MD trajectories to extract their detailed H-bond information. To do so, I would like to process by script with Hbond.py file. $ chimera --script Hbond.py #---[Hbond.py] from chimera import runCommand # pr trajectory movie with open("metafile", 'w') as m: meta_input = """amber mypdb.prmtop pr_dry_netcdf.crd """ print >> m, meta_input # runCommand("open movie:metafile") runCommand("alias ^myhb hbond relax true savefile hbond.$1") runCommand("perframe myhb") runCommand("coordset #0 1,1000,10; wait 100") #----------------------- As I have many MD trajectories to be processed, I was looking for a commandline in lieu of actually clicking buttons in MD movie GUI to play. I thought that "coordset #0 1,10000,10; wait 100" may operate like automatically starting the MD movie to load frame 1 to 1000 at every 100 interval. But resulting saved H-bond files contain same information all about the first frame (because graphically displayed was the first frame without any update unless clicking the button in MD movie GUI). Is there a way to achieve an automatic play via commandline? Thank you, inhee park

4 4

RMSD per residue NMR structure
by cantini＠cerm.unifi.it 14 Jan '14

14 Jan '14

Dear users Does anyone knows how to calculate through CHIMERA the backbone rmsd per residue of a NMR ensembles of protein structures ? thank a lot Francesca Cantini ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.

2 1

batch writing of attributes
by Jay Eifler 13 Jan '14

13 Jan '14

I'm trying to automate saving the areaSAS for a bunch of models. I've got no problem loading the models, etc. The problem is simply how do I use command line arguments to save the areaSAS. I've tried writesel. This works all fine in Render/Select by attribute simply because it has a feature to save the areaSAS to a file. Thanks.

2 1

Computing solvent accessible area without internal cavities
by Tom Goddard 13 Jan '14

13 Jan '14

Hi Numan, Chimera uses the MSMS program to compute solvent accessible surface area, and MSMS has an option to only compute for the outside surface component without internal cavities. So I think this is just what you want. Although you could script it in Chimera you might find it easier to write a script that uses the standalone program directly from Michel Sanner http://mgl.scripps.edu/people/sanner/html/msms_home.html The one trouble you may run into is the calculation failing on some molecules due to numerical instabilities. The older version of the MSMS library we use in Chimera often fails to compute the surfaces and areas for molecules larger than 10,000 atoms, and sometimes fails for much smaller molecules. The standalone program from Michel failed much less often in tests I did a few years ago, probably because it used some newer more reliable code. Tom On Jan 13, 2014, at 11:13 AM, "Oezguen, Numan" wrote: > Dear Tom, > > I am facing a problem that you have most probably already have solved and hoping you could help me out. I need to identify atoms that are solvent accessible. For this I used the program Getarea from Werner Braun’s group in Galveston Texas. It works fine, however it lists also internal cavity surface atoms as solvent exposed. Technically it is correct… but I am interested only in those surface areas that are not internal i.e. surface areas that are accessible to molecules approaching it from outside. > > Do you know of any commercial or free (preferably) program that can do this. Ideally it should be possible to call it from scripts (shell or Perl). > > Thank you very much for you time and help, > Numan > > > Numan Oezguen, Dr. rer. nat. > Instructor of Pathology & Immunology > Texas Children’s Microbiome Center > Feigin Center, Suite 830 > 1102 Bates Avenue > Houston, TX 77030

1 0

Registration ?
by Jean-Paul Boissel 13 Jan '14

13 Jan '14

Just downloaded the new dally build. At opening got the message: Registration file "/Users/JPB/.chimera/registration" has expired. Do we have to register again for 2014 Thanks > > Dr. Jean-Paul Boissel, Team Leader > Solute Transport Through Biological Membranes/ Ellen I. Closs' group > Department of Pharmacology > University Medical Center of the Johannes Gutenberg-University > Obere Zahlbacher Strasse 67, D-55101 Mainz > Tel.: +49 6131-17 9189 > FAX: +49 6131-17 9329 > e-mail: boissel(a)uni-mainz.de > http://www.unimedizin-mainz.de/pharmakologie/research/solute-transport-thro… > -biological-membranes.html?L=1 > This e-mail contains confidential information and may also be legally > privileged. If you are not the intended recipient or received this mail by > mistake, please inform the sender immediately and delete the mail. Any > un-authorized use, copying, disclosure or forwarding of this mail and of > information contained therein is prohibited.

2 1

displaying electrostatic field
by Bala subramanian 10 Jan '14

10 Jan '14

Friends, Kindly see the following link (Fig 22, left panel). http://www.bioscience.org/2009/v14/af/3398/fulltext.php?bframe=figures.htm Has anyone tried making the display of electric field in Chimera. Is there any way i can make the same in chimera. Thanks, Bala -- C. Balasubramanian

2 1

running wild with Chimera :-)
by Eric Pettersen 09 Jan '14

09 Jan '14

New Year Cards in 3D

1 0

BioPython in a Chimera Python script; PDBio?
by Hurt, Darrell (NIH/NIAID) [E] 07 Jan '14

07 Jan '14

Hi Chimera friends, I've been trying to install BioPython into the Python interpreter embedded within Chimera. I've been following the guidelines posted a couple of years ago: http://www.cgl.ucsf.edu/pipermail/chimera-dev/2011/000807.html This works up to a point for me. I'm using Mac OS X 10.8.5 with MacPorts installed. I'm trying to install BioPython 1.63: http://biopython.org/wiki/Download#Installation_Instructions The "build" process starts to work, but gets hung up with the error "xcrun: Error: failed to exec real xcrun. (No such file or directory)". It seems to be referencing "/Developer/SDKs/MacOSX10.6.sdk", which does not exist in recent versions of Xcode. I've been able to install the 10.6 frameworks into both Xcode 4.6.2 and Xcode 5.x, but that still doesn't work. I manually installed the MacOSX10.6.sdk from Xcode 4.2 into the appropriate location, but still no luck. I'm using BioPython because I want to pull some information out of the PDB headers. I was able to use PDBio as described in this discussion: http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-February/001291.html But the "dictionary" entries "keyed by record type" need additional cleanup/parsing before I can use them (which is why I wanted to use BioPython). Is this just a case of Apple not building in enough backwards compatibility? Or is it something that Chimera needs to fix? Do you have any additional suggestions for me about "PDBio"? The fields I want are the DOI and title information. Finally, is there an analogous "EMDBio" for EMDB records? Thanks, Darrell -- Darrell Hurt, Ph.D. Section Head, Computational Biology Bioinformatics and Computational Biosciences Branch (BCBB) OCICB/OSMO/OD/NIAID/NIH 31 Center Drive, Room 3B62B, MSC 2135 Bethesda, MD 20892-2135 Office: 301-402-0095 Mobile: 301-758-3559 Web: BCBB Home Page<http://www.niaid.nih.gov/about/organization/odoffices/omo/ocicb/Pages/bcbb.…> Twitter: @niaidbioit<https://twitter.com/niaidbioit> Disclaimer: The information in this e-mail and any of its attachments is confidential and may contain sensitive information. It should not be used by anyone who is not the original intended recipient. If you have received this e-mail in error please inform the sender and delete it from your mailbox or any other storage devices. National Institute of Allergy and Infectious Diseases shall not accept liability for any statements made that are sender's own and not expressly made on behalf of the NIAID by one of its representatives.

3 2

Updating coordinates without having to regenerate the depiction of an atomic model
by Mike Lawrence 07 Jan '14

07 Jan '14

Hi, Within Chimera is there any way in which the underlying coordinates of an atomic model can be updated in order to yield the same depiction but based on the new coordinates, or (equivalently) can the attributes of one model be transferred to another, assuming of course that they have the same underlying protein sequence, etc. thanks Mike Lawrence Walter + Eliza Hall Institute of Medical Research Parkville 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. ______________________________________________________________________

2 1