- Chimera-users - RBVI Mailing Lists

MatchMaker-vs-MatchAlign
by Egor Tchesnokov 30 Mar '15

30 Mar '15

Hello, 1. I used MatchMaker to align two structures, worked well and I got an alignment file-1. Then I clicked on MatchAlign and got alignment file-2. The alignment-1 is different from alignment-2. Could you please let me know what is the differnce between MatchMaker and MatchAlign? 2. In the same function I can't find RR distance map. Is it applicable to MatchMaker/MatchAlign? Thank you Egor

2 2

on the section command
by Smith Liu 30 Mar '15

30 Mar '15

Dear All, Wil you please tell me how can I stop or pause the movie playing as a specific point which I want to watch carefully when the section command is in the execution? Smith

2 2

Running graphical Chimera from remote server
by Hurt, Darrell (NIH/NIAID) [E] 29 Mar '15

29 Mar '15

Hi Chimera friends, I want to run a graphics-enabled Chimera from a remote Ubuntu server. The Ubuntu server is quite beefy (and not virtualized), but it has a stock video card. When I run "glxgears", I can see the gears and get about 60 fps (reported), but the gears don't move and aren't interactive. I found this message from the listserv a few years ago that recommends the use of VirtualGL: http://plato.cgl.ucsf.edu/pipermail/chimera-users/2012-September/007953.html My X windowing system is Xquartz on a Mac. Is my problem related to software GL or to the poor graphics card? Related question: what X windowing system do you recommend on a Windows system? CYGWIN? Thanks, Darrell -- Darrell Hurt, Ph.D. Acting Chief Bioinformatics and Computational Biosciences Branch (BCBB) OCICB/OSMO/OD/NIAID/NIH 5601 Fishers Lane, 4A31 North Bethesda, MD 20852 Office: 240-669-2741 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> , @NIH3Dprint<https://twitter.com/nih3dprint> 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.

1 0

Tutorials
by Bobby Barnett 28 Mar '15

28 Mar '15

I was wondering if anyone had interactive tutorial session(s) that can be used to educate a small class of undergraduate students. Bobby Barnett Department of Chemistry University of Chemistry

2 5

Problems with reproducing 'write relative' output
by Dan McNamara 25 Mar '15

25 Mar '15

Hi all, I am encountering a strange inconsistency with the 'relative' option for the "write" command. Searching for similar problems on the mailing list came up short, so I thought I'd ask about it. To put it briefly, I run chimera with --nogui and perform ~780,000 total matches in which I write out new coordinates using 'relative.' My issue lies in automating this process with .com scripts, which creates different results from typing out the exact same commands into the command line of the GUI. This has been plaguing me for a year or so, and most recently I can cite using version 1.10.1 (build 40427). Below is a small example to illustrate my operations. The "B-new_#.pdb" output files will contain different coordinates if they originate from automated runs or manual execution. This problem is sporadic and I cannot narrow down the source of the discrepancy. From best I can tell, there are occasionally output files from automation (e.g. B-new_#.pdb) that are in the correct coordinate reference frame. However, many (most?) are not and it is a big obstacle. I hope that someone may have some insight on this problem. /////////// example /////////// open A.pdb open B.pdb open C.pdb ##write out selection from #0 [this file is always consistent] select #0:... write selected relative 0 #0 A-new.pdb ##move #2 onto #0 match #2:... #0:... ##move #1 onto #2 match #1:... #2:... ##write out selection from #1 and save it in its new position relative to #0 [inconsistent] select #1:... write selected relative 0 #1 B-new_1.pdb ~select all ##move #1 slightly match #1:... #2:...+1 ##write out selection from #1 and save it in its new position relative to #0 [inconsistent] select #1:... write selected relative 0 #1 B-new_2.pdb ~select all ##move #1 slightly more match #1:... #2:...+2 ##write out selection from #1 and save it in its new position relative to #0 [inconsistent] select #1:... write selected relative 0 #1 B-new_3.pdb /////////// example /////////// Best, Dan McNamara

2 1

black bar in saved image
by sunyeping 25 Mar '15

25 Mar '15

Dear all,I find in the saved volume image (png file), there are some black bar whick mask the image? Please see the following link:https://www.dropbox.com/s/nvy3douvafymqxd/image.png?dl=0Do you know how to get rid of them?Thank you very much! Yeping Sun Institute of Microbiology, Chinese Academy of Sciences

2 1

Creating MultiScale surface from a script
by Cruz, Phil (NIH/NIAID) [C] 24 Mar '15

24 Mar '15

Hello Chimera users, I need to create a MultiScale surface from a Chimera python script when the model is of large structures such as virus particles. On a Mac, the following lines work great: import MultiScale d = MultiScale.show_multiscale_model_dialog() d.make_multimers_cb(molecules=None) and produce the desired surface output. Unfortunately, where I really need this to work is on a Linux server using the special version of Chimera that doesn't require a graphics head. When I run the script there I get errors, presumably when the script tries to create the dialog: Traceback (most recent call last): File "/opt/UCSF/Chimera64-1.10.1/share/chimeraInit.py", line 698, in init midas_text.doRunScript("runscript", script) File "/opt/UCSF/Chimera64-1.10.1/share/Midas/midas_text.py", line 2206, in doRunScript execfile(scriptPath, scriptGlobals) File "Chimera_Molecular.py", line 301, in <module> d = MultiScale.show_multiscale_model_dialog() File "/opt/UCSF/Chimera64-1.10.1/share/MultiScale/__init__.py", line 2296, in show_multiscale_model_dialog return dialogs.display(MultiScale_Model_Dialog.name) File "/opt/UCSF/Chimera64-1.10.1/share/chimera/dialogs.py", line 76, in display dialog = find(name, create=1) File "/opt/UCSF/Chimera64-1.10.1/share/chimera/dialogs.py", line 61, in find return d() File "/opt/UCSF/Chimera64-1.10.1/share/chimera/baseDialog.py", line 665, in __init__ from tkgui import windowSystem File "/opt/UCSF/Chimera64-1.10.1/share/chimera/tkgui.py", line 73, in <module> import Togl ImportError: No module named Togl Is there a way to have the script create the multiscale surface without invoking the dialog (if that's what the issue is), or some other approach to get this to work in the required environment? Thanks for any suggestions. -- Phillip Cruz, Ph.D. Contractor, Medical Science & Computing Computational Structural Biologist Computational Biology Section Bioinformatics and Computational Biosciences Branch (BCBB) OCICB/OSMO/OD/NIAID/NIH 31 Center Dr., Room 3B62 Bethesda, MD 20892-0485 Office: 301-451-1089 http://bioinformatics.niaid.nih.gov<http://bioinformatics.niaid.nih.gov/> (Within NIH) http://exon.niaid.nih.gov<http://exon.niaid.nih.gov/> (Public) 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.

2 1

command related to the alignment of the ribbon form and the ball & stick form
by Smith Liu 24 Mar '15

24 Mar '15

Dear All, If by Chimera we open a PDB and a corresponding mrc file, and we display the molecule by both ribbon format and ball & stick format, we can find there is a minor disalignment between the ribbon representation and the ball & stick representation. I remember I have read somewhere by a ribbon related command the Chimera can align the ribbon representation and ball & stick presentation nicely, but I have forgotten where I read the tutorial or introduction. Will you please tell me the command to have chimera to get good alignment of the ribbon representation and ball & stick presentation, or tell me the weblink of the corresponding tutorial or reference? I am looking forward to getting your reply. Smith

2 1

Sampling the density of a map in the vicinity of each atom in a model
by Mario J. Borgnia 23 Mar '15

23 Mar '15

Hi, I have a density map in mrc format and a model in pdb format. I would like to calculate the average density within a 3D window centered at the coordinates of each atom in the model and include the result as an attribute for the atom. Despite some effort searching for the answer, I cannot find out how to do this easily. I could try and go deep into Python programming but, before I reinvent the wheel, I'd like to know whether there already is a simpler way to do this in Chimera. Thanks! Mario -- +---------------------------------+ | Mario J. Borgnia, Ph. D. | | | | Lab of Cell Biology | | NIH NCI/CCR | | 50 South Drive Rm 4306 MSC 8008 | | Bethesda MD 20892-8008 | | | | Tel: (301) 594 0563 | | mborgnia(a)nih.gov | +---------------------------------+

2 2

Re: [Chimera-users] Query on morph command in Chimera
by Elaine Meng 22 Mar '15

22 Mar '15

On Mar 22, 2015, at 9:38 AM, vinothkumar <vkumar(a)mrc-lmb.cam.ac.uk> wrote: > Dear Elaine, > I have three different volumes/maps of the same protein but differing in conformation. I am able to use the command line - ‘vop morph #0,1,2 constantVolume True model #3 frames 200’ which then interpolates and I could produce a movie. However, by default the threshold for the volumes and level goes to 4. Is there a way to insert in the command line to tell that all the volumes be set to level (1) and a certain threshold. > Thank you > Regards > Vinoth Dear Vinoth, You should adjust the threshold of the maps before the morphing. This could be done with the “volume” command if you are not using GUIs, e.g. command: volume all level 1 <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/volume.html#general> Actually, my own experiments suggest it is only the threshold of the first input map that matters in setting the starting level of the morph. If you use the “constantVolume” morphing option, however, the threshold will be adjusted to keep the enclosed volume constant. If you really wanted to keep it exactly at 1 through the whole morph, you would not use that option. I hope this helps! For future questions, we recommend you send them to chimera-users(a)cgl.ucsf.edu (CC’d here) instead of to me or other individuals directly, unless you are including private data. Thanks, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

4 4

problem related to open the chimera file by Coot
by Smith Liu 21 Mar '15

21 Mar '15

Dear All, I have fit a PDB file with a MRC by the Chimera. I saved both the fitted PDB file and the fitted MRC file by coot. When I open the fitted PDB file and the fitted MRC file by Chimera at the same time, they still fit perfectly. However when I open the Chimera fitted PDB file and the Chimera fitted MRC file by coot, the protein backbone (and the sidechains) does not fit the MRC file anymore. Will you please tell me what should I do in order to have the Chimera fitted PDB file and the Chimera fitted MRC file still fit in Coot? I am looking forward to getting your reply. Smith

2 2

Constraining map-to-map fitting based on symmetry?
by Oliver Clarke 20 Mar '15

20 Mar '15

Hi, If I have two maps of the same symmetry (say C4), and I align them using fit in map, is there any way to force chimera to keep the rotation axes of the two maps aligned, and to only search rotation around (and translation along) that axis, rather than arbitrary rotations? Cheers, Oliver.

2 3

Contour levels
by Nicholas Michelarakis 20 Mar '15

20 Mar '15

Hello all, Forgive me if this is a silly question but I was under the impression that when you opened two density maps in volume viewer and used the Fit in Map tool, with the Use only data above contour level option ticked, the correlation would change according to the contour level you selected in the volume viewer. In my case this does not happen. If this is indeed a bug, I would be happy to provide further information. Atm, I'm using Chimera 1.10. Thank you very much in advance. Best, Nick

2 1

Total number of atoms in all submodels
by Cruz, Phil (NIH/NIAID) [C] 19 Mar '15

19 Mar '15

Dear Chimera users, When I fetch a biological unit into Chimera from PDB, the symmetry related units are placed into separate submodels. I would like to find the total number of atoms in all submodels that make up the biological unit within a python script. Constructs (and variations that I've tried) such as the following only give the number of atoms in each sub model: numAtoms = len(openModels.list(modelTypes=[Molecule])[0].atoms) Is there some way to get the grand total of atoms? Alternatively, if the script could find the total number (or list) of the submodels, I could probably still handle it. My example is the virus capsid 1ej6. Thanks for any suggestions. -- Phillip Cruz, Ph.D. Contractor, Medical Science & Computing Computational Structural Biologist Computational Biology Section Bioinformatics and Computational Biosciences Branch (BCBB) OCICB/OSMO/OD/NIAID/NIH 31 Center Dr., Room 3B62 Bethesda, MD 20892-0485 Office: 301-451-1089 http://bioinformatics.niaid.nih.gov<http://bioinformatics.niaid.nih.gov/> (Within NIH) http://exon.niaid.nih.gov<http://exon.niaid.nih.gov/> (Public) 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.

2 2

Interaction interface between two residues and measure buriedArea
by ms 19 Mar '15

19 Mar '15

Dear all, I am trying to understand what is the area buried between two residues (or between one residue and two other ones) in several structures. It seemed to me the best way to do this was to use the command "measure buriedArea :res1 :res2" on the full structure (once all non-protein components have been cleaned out of it). The overall trend of these measures seems consistent with visual inspection. However I have a couple of questions about it: 1) I am unsure about what value is best to use/compare, buriedSAS and buriedSES. It seems to me that the difference between the two is essentially in the geometrical protocol used. Is there any general wisdom about what do they physically mean and how should I approach each value? 2) In some cases I receive *negative* values for buriedSAS and/or buriedSES. Looking on the ML it seems that it is a symptom of a buggy or failed area calculation (e.g. http://www.cgl.ucsf.edu/pipermail/chimera-users/2010-April/005119.html ). However it also says that I should see a "fallback" warning on the Reply Log -I see nothing of the sort. How do I troubleshoot this? Also in cases where the calculated value is positive, how can I be sure that the values are indeed meaningful? Any other feedback on the kind of measurement I am trying to do is more than welcome. Thanks a lot, Massimo

5 14

how to convert mtz file to a file which can be openne by Chimera
by Smith Liu 19 Mar '15

19 Mar '15

Dear All, Will you please tell me how to convert mtz file to a file which can be openne by Chimera? Smith

2 1

Chimera service unavailable
by SA 18 Mar '15

18 Mar '15

Dear developer, I am using Chimera PDB2PQR module. However, it is failed. The error message is below: self.backend = Backend(service, url) File "/soft/chimera/Chimera64-1.10.1/share/WebServices/opal_client.py", line 21, in __init__ raise NonChimeraError("Web service appears " NonChimeraError: Web service appears to be down. See Reply Log for more details. Service 'opal:pdb2pqr_1.8' is unavailable. See Reply Log for more details. For your indormation, I am using the latest linux version of Chimera. Thank you. Siti Postdocs UCSD

2 1

How to get prmtop file corresponding to a pdb file
by Mahendra B Thapa 18 Mar '15

18 Mar '15

Dear Chimera users, To get *Amber prmtop file* corresponding to a *pdb file using Chimera*, I did the following steps: 1] tools -> Amber -> write prmtop 2] In a pop-up window 'save file in chimera', I gave file name, say, aa.prmtop, then clicked save. 3] No charges message appeared, then I clicked 'Assign charges'. 4] In a pop-up window 'Add charge', I selected 'AM1-BCC' in other residues, then clicked ok. 5] In a pop up window 'specify net charge', I selected 'AMI-BCC' in charge method 6] I got 'chimera error' - failure running ANTECHEMBER for residue HIS. Check reply log for details. 7] In reply log, '*Failure running ANTECHEMBER for residue HIS*' seen. Any help in this issue will be a good help for me. Thank you. Mahendra Thapa University of Cincinnati,OH

3 2

visualization of electrostatic potential
by Christos Deligkaris 18 Mar '15

18 Mar '15

Dear Chimera Users, I am interested in visualizing the electrostatic potential calculated by the APBS tool Chimera provides and I have several questions regarding this. 1) We have been having troubles running the PDB2PQR/APBS tools (I am not sure if we had trouble with both, it has been a few weeks) that Chimera provides, and I believe we fixed this by changing the version number at the very end of the web server address. Is there anything else we could have done to fix this? 2) I noticed that the numbers that are displayed when I visualize the APBS-calculated potential on the MSMS are very different from the numbers shown when I use the volume viewer (I mapped the values to atoms and then displayed those as labels). Why are those numbers not the same? Is it because the volume data will map the potential near the atoms and display that, whereas the potential on the surface (or actually 1.4 Angstroms from the surface) will display the potential value on the surface? Should I assume that the units are the same? 3) I am interested in finding the "patches" of the molecular surface the have fairly positive potential. I am familiar with the PatchFinderPlus server but I am interested in finding several patches, not just the largest one. I have not found any tool related to this in Chimera, please let me know if I am wrong. So,I found the redarea.py script avalaible from Chimera's website and I am thinking about modifying it in order to do this. The script iterates over all surface pieces. Is it possible to calculate the distance between vertices and atoms? Is it possible to obtain the potential value at a vortex? I think this would help me get started... Thank you very much, Christos Deligkaris, PhD Assistant Professor of Physics, Drury University 900 N Benton Ave, Springfield MO, 65802 Office Phone: (417) 873-7234 www2.drury.edu/christos <http://www2.drury.edu/christos/index.html> @DeligkarisGroup <https://twitter.com/DeligkarisGroup> +ChristosDeligkaris <http://google.com/+ChristosDeligkaris>

3 2

Re: [Chimera-users] FW: How to get prmtop file corresponding to a pdb file
by Mahendra B Thapa 18 Mar '15

18 Mar '15

Dear Dr. Victor, Thank you for reminding me about the protonation state of HIS. As a trial, I changed all HIS to HID and again repeated my previous steps. This time, I got some python track back errors. I suspect the source of error could be the initial pdb file which I used in chimera ; the pdb file was obtained from other software (like online server), so some atom names were different from that of AMBER. My goal was to get AMBER prmtop corresponding to pdb files which were generated by programs other than AMBER so that I could use ambertools. So, may I need to convert all such pdb files compatible with amber pdb format ? Thank you for help, Mahendra Thapa On Wed, Mar 18, 2015 at 5:08 AM, Thapa, Mahendra (thapamb) < thapamb(a)mail.uc.edu> wrote: > > ------------------------------ > *From:* Victor Muñoz > *Sent:* Wednesday, March 18, 2015 3:08:18 AM (UTC-06:00) Central America > *To:* Thapa, Mahendra (thapamb) > *Cc:* chimera-users(a)cgl.ucsf.edu > *Subject:* Re: [Chimera-users] How to get prmtop file corresponding to a > pdb file > > Dear Mahendra, > > The error is due to HIS not being the standard residue name for Histidine > in the Amber force field. In Amber, histidine residues are named either > HIE, HID or HIP depending on their protonation state ( > http://ambermd.org/Questions/HIS.html) Change the name of the histidines > on the PDB file accordingly to their protonation state and it should work > fine. > > Kind regards, > > Victor > > 2015-03-18 6:39 GMT+01:00 Mahendra B Thapa <thapamb(a)mail.uc.edu>: > >> Dear Chimera users, >> >> To get *Amber prmtop file* corresponding to a *pdb file using Chimera*, >> I did the following steps: >> 1] tools -> Amber -> write prmtop >> 2] In a pop-up window 'save file in chimera', I gave file name, say, >> aa.prmtop, then clicked save. >> 3] No charges message appeared, then I clicked 'Assign charges'. >> 4] In a pop-up window 'Add charge', I selected 'AM1-BCC' in other >> residues, then clicked ok. >> 5] In a pop up window 'specify net charge', I selected 'AMI-BCC' in >> charge method >> 6] I got 'chimera error' - failure running ANTECHEMBER for residue HIS. >> Check reply log for details. >> 7] In reply log, '*Failure running ANTECHEMBER for residue HIS*' seen. >> >> Any help in this issue will be a good help for me. >> >> Thank you. >> Mahendra Thapa >> University of Cincinnati,OH >> >> _______________________________________________ >> Chimera-users mailing list >> Chimera-users(a)cgl.ucsf.edu >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >> >> >

2 1

on color zone
by Smith Liu 17 Mar '15

17 Mar '15

Dear All, I have a mrc file for a protein complex with a 3-fragment sheets (from A to B, from B to C, from C to D, and they were connected by H-bonds). Will you please introduce to me on how to use color zone to split to get the mrc file for each fragment of the sheets? I have tried to do it by myself, however I find the splitting was not done based on fragment, i.e., I cannot get the mrc file for each fragment of the sheets. I am looking forward to getting your reply. Smith

2 1

Chimera tutorial at VIZBI conference in Boston on Tuesday, March 24
by Samuel Hertig 16 Mar '15

16 Mar '15

Dear Chimera users, In case you are interested in learning the basics of Chimera and if you can make it to Boston on March 24, the RBVI will be teaching a small Chimera tutorial as part of the Visualizing Biological Data (VIZBI) conference. Details and registration: http://www.vizbi.org/2015/Program/#Tuesday Best regards, Sam Hertig, PhD Postdoctoral researcher Resource for Biocomputing, Visualization, and Informatics University of California, San Francisco

1 0

UCSF Chimera error: X Error of failed request: BadDrawable (invalid Pixmap or Window parameter)
by Muhammad Sufian 16 Mar '15

16 Mar '15

Dear all Chimera users, I tried to install following version of Chimera; chimera-1.10.1-linux_x86_64.bin but after installation, following error appeared after its execution; sufian@system01:/usr/local/chimera/bin> ./chimera X Error of failed request: BadDrawable (invalid Pixmap or Window parameter) Major opcode of failed request: 72 (X_PutImage) Resource id in failed request: 0x2200064 Serial number of failed request: 1357 Current serial number in output stream: 1363 I also tried to install Chimera 1.9, but got same error. My system specifications are; Processor: x86_64 Operating-system: GNU/Linux (OpenSUSE 12.1) Kernel: Linux 3.4.63-2.44-desktop Kindly guide me how to resolve this issue. Regards. Muhammad SufianM.Phil. scholar (Molecular Medicine),Computational Biology Laboratory,Lab no. P-103, PCMD-Extension,Dr. Panjwani Center for Molecular Medicine and Drug ResearchInternational Center for Chemical and Biological SciencesUniversity of Karachi, Karachi, Pakistan

2 5

a question related to segment map
by Smith Liu 16 Mar '15

16 Mar '15

Dear All, After I segment a map into diffrent color, will you please tell me in detail how can I erase some specific parts of the map which I do not nee for some purpose? Smith

2 1

Selecting just 1 carbohydrate chain
by Tein Leong (PG Research) 12 Mar '15

12 Mar '15

Hello, Thank you for the amazing programme. I’m using it for the first time and I can do most of the things I needed to do. I am writing to ask if it is possible to “color” just one carbohydrate chain ? I’m coloring an antibody crystal structure which is made up of two heavy chains. Each chain has a carbohydrate attached. I wanted to color both carbohydrate in different colors but I’m unable to do so. When I go to “Select” > “Residue” , the programme can only select all carbohydrate residues. Please advice. Thanks ! Best wishes, Tein Foong Leong PhD Student Jacqui Wood Cancer Centre, Level 7 Ninewells Hospital University of Dundee DD1 9SY The University of Dundee is a registered Scottish Charity, No: SC015096

2 1