June 2012 - Chimera-users - RBVI Mailing Lists

volume planes tool
by Jeff Triffo 22 Jun '16

22 Jun '16

hi folks, anyone know if the volume plane tool will support arbitrary orientation of the plane any time soon? -Jeff

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Re: [Chimera-users] Display a spider volume data in a specific orientation
by Elaine Meng 08 May '14

08 May '14

Hi Zongli, This is not my area of expertise (our expert is currently out of town) -- at first I thought you could use "Transform Molecule Coordinates" (under Tools... Movement), but now I see that it works only on atomic structures rather than maps: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/transform/transfor… > It only works on molecular structures because it actually changes the atomic coordinates, without changing the model transformation. I've figured out one workaround, but it is both crazy and slightly tedious: (1) open your map (say as model 0). (2) open any atomic-resolution structure, it doesn't matter what, and open it twice -- now you have three models. Don't move them separately from the map (yet). Let's say the atomic structures are models 1 and 2. (3) use "Transform Molecule Coordinates" with desired Euler angles and shift on one copy of the atomic structure (say model 1). (4) use the match command to superimpose the other copy of the atomic structure on the one that was transformed: match #2 #1 (the command can use the whole models since they should have exactly the same atoms) (5) use the matrixcopy command to apply the transformation matrix of the second copy of the atomic structure to the map: matrixcopy 2 0 You might think "why do I need two copies of the atomic structure? can't I just transform one copy and then use matrixcopy?" ... in fact that's what I tried first, but after it didn't work, I realized it was because the Transform tool works by changing the coordinate values and not the stored matrix of the model. It is necessary to match the second copy to generate a corresponding matrix, and then matrixcopy can be used. I'm CC-ing the chimera-users(a)cgl.ucsf.edu list in case other Chimera users have suggestions. Our expert Tom G should be back next week and he might also have ideas. In general, it's better to send Chimera questions to that mailing list instead of just me, because I could be away from work or (like now) lacking a good answer! 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 On Apr 7, 2010, at 11:51 AM, Li, Zongli wrote: > Hi Elaine, > I have a spider volume data (or mrc density map) from which I got a > serious 2D projections. I have the Euler angles for each projection. > Is there a way in Chimera that I can use those Euler angles to > display the 3D spider volume data (or mrc density map) in a specific > orientation that corresponding to that 2D projection? > Thank you very much in advance. > Best, > Zongli > > **************************************** > Zongli Li, Ph.D. > > Howard Hughes Medical Institute > Department of Cell Biology > Harvard Medical School > C Building, Room 420B > 240 Longwood Avenue > Boston, MA 02115 > > Tel: 617-432-4095 (Office) > 617-432-4708 (EM Suite) > 617-432-4091 (Computer room) > Fax: 617-432-1144 > Email: zongli_li(a)hms.harvard.edu > *************************************** >

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font size in pull-down menus
by Boaz Shaanan 09 Oct '13

09 Oct '13

Hi, Is there a way to change the font size of the pull-down menus? For some reason on the Windows (XP) v.1.5.1 they seem smaller to me. Nothing in terms of graphics (or my eyesight) has changed since I upgraded to 1.5.1 recently. Thanks, Boaz Thanks, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan‎

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User Inquiry
by Yen Bui 02 Jul '12

02 Jul '12

To whom this may concern, I’m an undergraduate student doing some research at KSTATE this summer and I’ve been assigned to work on a project that utilizes Chimera. My professor is unavailable a lot of the time and I’ve been struggling a bit with a problem. I’ve been successful at opening up the following PDB files: 1DHK 1DPX 1HYL 2CAU 3BLG 1OA6 1JBC 1OA5 I’m able to open up the .pdb files, proceed to use the commands “del solvent” and “del @ .b” in the command line. I’m also able to go to ToolsàHigher Order Structure à Crystal Contacts before changing the contact distance from 1.0 to 4.0 and check mark the create copies of contacting molecules. However when I attempt to do the following actions for the rest of the proteins I run into a variety of issues: For example 2CAU: When I attempt to “measure buried area #0 # 2-7,” I get the following response in my reply log: #0, chain A: JACK BEAN vicilin 6 pairs of NCS asymmetric units of 2CAU contact at distance 1.0 A Atoms MTRIX SMTRY Unit cell MTRIXref Copies 1 0 4 0 0 0 0 1 1 0 5 0 0 0 0 1 1 0 6 -1 0 -1 0 1 1 0 8 0 0 0 0 1 1 0 9 0 0 -1 0 1 1 0 11 0 0 -1 0 1 C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 1 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 1 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 1 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0 MSMSLIB 1.3 started on Local PC Copyright M.F. Sanner (March 2000) Compilation flags [End of Reply Log] So I’m not able to get back the calculations I want. Also, when I attempt to use the Surface Analysis à Attributes Calculator to run the following function : sum(atom.buriedSASArea) and check the “Restrict formula domain to current selection, if any” and “Save calculation results to file,” after selecting the “C” atoms I get the reply: Formula evaluation error: expecting vector argument in function Is there something I need to do before I attempt these actions? Also, I have very little experience with programs in general (I’m a chemistry major/upcoming experimental chemist working with theortical physicist…a little out of my element). Thanks in advance, -Yen Bui

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Wrong formtting into pdb file after "Chimera"
by Hsih-Te Yang 29 Jun '12

29 Jun '12

Hello: By using "Chimera" under its environment, I retrieved the 3GBM from internet of PDB. Then "H" and "L" chains were selected and then combined into one model. The formats before and after using Chimera are different: Before and download from PDB: original 3GBM.pdb: -------------------------------------------------------------------------- ATOM 8198 N ILE H 52 21.400 -46.642 -15.670 1.00 34.21 N ATOM 8199 CA ILE H 52 21.907 -48.031 -15.705 1.00 34.50 C ATOM 8200 C ILE H 52 22.650 -48.325 -17.003 1.00 34.35 C ATOM 8201 O ILE H 52 22.192 -47.956 -18.089 1.00 34.71 O ATOM 8202 CB ILE H 52 20.781 -49.070 -15.662 1.00 34.67 C ATOM 8203 CG1 ILE H 52 19.817 -48.868 -14.495 1.00 35.26 C ATOM 8204 CG2 ILE H 52 21.375 -50.440 -15.579 1.00 36.91 C ATOM 8205 CD1 ILE H 52 20.481 -48.373 -13.235 1.00 36.77 C ATOM 8206 N PRO H 52A 23.772 -49.033 -16.926 1.00 34.41 N ATOM 8207 CA PRO H 52A 24.505 -49.283 -18.185 1.00 34.55 C ATOM 8208 C PRO H 52A 23.750 -50.255 -19.109 1.00 34.33 C ATOM 8209 O PRO H 52A 22.874 -51.013 -18.645 1.00 34.29 O ATOM 8210 CB PRO H 52A 25.817 -49.905 -17.709 1.00 34.19 C ATOM 8211 CG PRO H 52A 25.402 -50.687 -16.528 1.00 35.46 C ATOM 8212 CD PRO H 52A 24.336 -49.808 -15.815 1.00 34.63 C -------------------------------------------------------------------------- After using Chimera and saved as ".pdb" file: -------------------------------------------------------------------------- ATOM 371 N ILE H 52 -61.722 -45.711 -51.406 1.00 34.21 N ATOM 372 CA ILE H 52 -62.988 -46.402 -51.737 1.00 34.50 C ATOM 373 C ILE H 52 -63.058 -46.767 -53.215 1.00 34.35 C ATOM 374 O ILE H 52 -62.716 -45.957 -54.082 1.00 34.71 O ATOM 375 CB ILE H 52 -64.219 -45.520 -51.499 1.00 34.67 C ATOM 376 CG1 ILE H 52 -64.272 -44.923 -50.094 1.00 35.26 C ATOM 377 CG2 ILE H 52 -65.457 -46.324 -51.739 1.00 36.91 C ATOM 378 CD1 ILE H 52 -63.739 -45.839 -49.022 1.00 36.77 C ATOM 379 N PRO H 52 -63.548 -47.961 -53.533 1.00 34.41 N ATOM 380 CA PRO H 52 -63.580 -48.321 -54.966 1.00 34.55 C ATOM 381 C PRO H 52 -64.618 -47.494 -55.747 1.00 34.33 C ATOM 382 O PRO H 52 -65.552 -46.927 -55.145 1.00 34.29 O ATOM 383 CB PRO H 52 -63.975 -49.797 -54.948 1.00 34.19 C ATOM 384 CG PRO H 52 -64.891 -49.879 -53.793 1.00 35.46 C ATOM 385 CD PRO H 52 -64.271 -48.943 -52.718 1.00 34.63 C -------------------------------------------------------------------------- The "52A" -> "52", there is no discrimination between "ILE" and "PRO" on the position 52 of H chain. Please let me know, what wrong with my data processing? Thank you a lot. Hsih-Te

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Untranslating after using solvate
by Matthew Baumgartner 29 Jun '12

29 Jun '12

Hello, I am using chimera to add a shell of water around a given protein using the solvate command through the command line. However, upon adding solvent, the protein is translated/rotated a bit, as mentioned in the documentation ( file:///opt/UCSF/Chimera64-1.6/share/chimera/helpdir/ContributedSoftware/solvate/solvate.html <cid:part1.03060408.05020907@pitt.edu>). However, I would like to leave the protein in it's input coordinates and simply add waters around it. Is there a way to use the solvate command without translation? If not, how should I go about resetting the structure back to it's original coordinates? Thanks, Matt Probably unnecessary details: Running: USCF Chimera, production version 1.6 (build 35700) Under: Ubuntu 12.04 64-bit

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Chimera registration
by Sébastien POMEL 28 Jun '12

28 Jun '12

Hi, I tried to register because my registration has expired but when I enter my informations it says that I have to enter my last name first, and then my first name. I did not make any mistake but it keeps saying this. Could you help me? Thank you Sébastien Pomel Sébastien POMEL, Ph.D. Antiparasitic Chemotherapy Group UMR CNRS 8076, Faculty of Pharmacy, University PARIS XI, 5 rue Jean-Baptiste Clément, 92296, CHATENAY-MALABRY CEDEX FRANCE Tel : +33 (0)1-46-83-52-84 Fax : +33 (0)1-46-83-55-57

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Phases of the 3D FFT
by Denis Chrétien 28 Jun '12

28 Jun '12

Dear all, I'm new to this list, so maybe this question has been raised previously. Sorry if this is the case. We are using the capability of Chimera to perform 3D Fourier transforms, in order to analyse the effect of the missing wedge on cryo-electron tomograms of microtubules. The "layer lines" of the microtubules are nicely revealed in 3D, showing rings corresponding to the amplitudes of their FFT. Yet, it would be really nice to have the phases displayed, e.g. using colors. Would that be possible to be implemented into the "vop Fourier" command of Chimera? Best, Denis ___________________________ Université de Rennes 1 UMR 6290, équipe TIPs Campus de Beaulieu, Bât. 13 35042 Rennes Cedex France Tel. +33 (0)2 23 23 67 64 http://equipes.igdr.univ-rennes1.fr/fr/tips/ ___________________________

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Clustering docking results using "headless" Chimera
by Hurt, Darrell (NIH/NIAID) [E] 28 Jun '12

28 Jun '12

Hi there, I want to use Chimera on a server (or in an automated fashion by command line; "-nogui") to read in a bunch (1000s) of PDB structures (each having an identical number of atoms) and then do clustering using the NMRCLUST code that you've so conveniently adapted. I found this old thread: http://www.cgl.ucsf.edu/pipermail/chimera-users/2008-October/003193.html Is this still the preferred method for doing what I'm hoping? Also, is it possible to do a MatchMaker alignment before the clustering? 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 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.

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change movie frame directory
by Trina Manalo 28 Jun '12

28 Jun '12

Hi all, We're having problems changing the directory where movie frames are saved to a separate drive (We installed Chimera on an SSD with limited space). In the movierecorder dialog box, we added Additional recording options: directory E:\Chimera_frames Additional encoding options: resetMode keep And got the following error: MidasError: Directory E:\Chimera_frames does not exist File "E:\Chimera 2012-06-28\share\MovieRecorder\moviecmd.py", line 84, in record_op raise CommandError('Directory %s does not exist' % (directory,)) Any advice? -Trina

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