- Chimera-users - RBVI Mailing Lists

volume viewer window
by jparmache＠lmb.uni-muenchen.de 24 Jul '13

24 Jul '13

Hello, I would like to ask, whether there could be a possibility to define how many density levels one is able to see at the same time in the Volume Viewer window? Currently, there are max 3, however, with larger monitors, this could be for some beneficiary if one could define the max amount. What do you think, would that be possible ? Best regards, Jean-Paul Armache

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ViewDock Data Analysis
by felipe vasquez 24 Jul '13

24 Jul '13

Hi, I have been executing a couple of docking processes through Autodock vina module in Chimera. Nevertheless, I am a bit confused about the docking analysis, because although I obtained a score for a certain number of ligand poses, I do not know if this number (-9.2, as an example) is expressed in kcal/mol, kj/mol, or even another units. On the other hand, I could not understand the meaning of RMSD l.b and RMSD u.b. What are they? and what role the play in the docking analysis procedure? Best regards, *Andrés Felipe Vásquez J., MSc.* Grupo de Fisiología Molecular Subdirección de Investigación Científica y Tecnológica Dirección de Investigación en Salud Pública Instituto Nacional de Salud Avenida calle 26 No. 51-20 - Zona 6 CAN Bogotá, D.C., Colombia

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Docking with Autodock vina (Chimera)
by felipe vasquez 24 Jul '13

24 Jul '13

Hi, I am trying to perform a docking process via the tool 'autodock vina' embedded into chimera menu. However, once I am baout to run the process, I always obtain the same message: Service 'opal:vina_1.1.2' is unavailable. What can I do in order to overcome this problem? Thanks in advance for your help. Best regards, *Andrés Felipe Vásquez J., MSc.* Grupo de Fisiología Molecular Subdirección de Investigación Científica y Tecnológica Dirección de Investigación en Salud Pública Instituto Nacional de Salud Avenida calle 26 No. 51-20 - Zona 6 CAN Bogotá, D.C., Colombia

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Feature Request
by R.J. Swett 18 Jul '13

18 Jul '13

Hey there, I was wondering if you could enable movie encoding to .wmv in an upcoming build? I know ffmpeg supports that format, so hopefully it'd be an easy update. I usually have to re-encode videos, for some reason my new computer won't play most videos while using presenter-view with HDMI output. It's just a finicky little thing, but it'd make my life a lot easier. I've found a some other people with the same issue with HDMI-output only computers. -- R.J. Swett Wayne State University 357 Chemistry Detroit, MI 48201 Lab Phone 313-577-0552 Cell Phone 906-235-0768

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running chimera 1.8 needs root privilege
by Robert Wohlhueter 16 Jul '13

16 Jul '13

I've been using Chimera 1.5.3 under Linux (Ubuntu 12.04, 64-bit) without problems; that version I had installedas root, andis owned by root. Just now I updated to version 1.8, which, initially, I also installed as root. But trying to run it (as non-root) gave me fairly opaque error messages(copied below). On a hunch that it was a matter of privilege, I tried running with `sudo` -- which works fine. Since it was not obvious where the problem lay, I cleaned out the installation, and installed anew as a normal user (me). Accordingly, the whole installation directory tree is owned by me. But still I cannot run it (same errors) as me, but only with `sudo`. Same user, same start directory, apparently the same Python (2.7) as works with v. 1.5.3. I'm totally flummoxed! Can't imagine where the privilege hang-up is. Any hints where I should look? Thanks, Bob Wohlhueter *****************************C-shell output******************* chimera X Error of failed request: BadRequest (invalid request code or no such operation) Major opcode of failed request: 128 (GLX) Minor opcode of failed request: 198 () Serial number of failed request: 2813 Currentserial number in output stream: 2813

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Fitting multiple atomic structures in a density map
by Anindito Sen 16 Jul '13

16 Jul '13

Dear All, I need to fit atomic structures of two different proteins of different sizes in a density map. The location of both the proteins in the map is well known. While using the fitting tool, I can get the atomic structure of the bigger protein docked very well, the problem arises while fitting the smaller one. The fit option fails and docks the structure into the region of the density map where the atomic structure of the larger protein is docked , an incorrect position. How can I fit both the atomic structures in the density map correctly? The resolution of the density map is ~10Å at FSC cutoff of 0.5 Thanks Andy Dr. Anindito Sen (Ph.D) >Department of Cell Biology & Anatomy >Graduate School of Medicine >University of Tokyo >Tel & fax: +81-3-5841-3339

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molmap and origin index
by Catalin Buiu 15 Jul '13

15 Jul '13

Hello all, I have the following problem: when I use molmap to generate a map from an atomic structure, the result is fine: both align. When I use another (Matlab) program to generate the map, the two, when opened in Chimera do not align anymore. My question is how molmap generates an origin index such that both the map and the structure do align and how Chimera reads (and converts) the xyz origin data from the MRC file? Thank you. Catalin Buiu University of Bucharest, Romania

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Euler angles in "Transform coordinates" tool
by Dan Cohen 15 Jul '13

15 Jul '13

Hello all, I have been wrecking my mind in trying to use the "Transform coordinates" tool to apply a rotation to a PDB file based on Euler angles taken from IMP. I focused my problem to the following : According to IMP, they use the ZXZ notation in the original (lab) coordinate system. According to my understanding of the chimera docs, you use ZXZ in the self (rotating) coordinate system. I have been trying to convert between those two using a python library I found on the net but keep on getting results that either show I'm missing something or a bug in somewhere. (It's called transformations.py by Christoph Gohlke) Are you aware of any issues or similar problems? I saw somewhere that someone mentioned a similar problem that was due to PDB header file with weird axis origin, but i wasn't able to get any more info. Will be thankful for any hint, Dany

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cutting the surface
by Victor Muñoz 15 Jul '13

15 Jul '13

Dear all, I want to make an image using the Surface Cliping option in Chimera. The problem is that I just want to cut the surface and not the molecule when using the Viewer to do that. As an example, I want to so something like this image from the wikipedia (http://en.wikipedia.org/wiki/File:MM_PEF.png ). Thanks for everything in advance. Kind Regards, Victor Muñoz --

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command line for silhouette representation
by Jean Didier Pie Marechal 15 Jul '13

15 Jul '13

Dear all, I am making a movie using a command file. I would like to represent the atom using the same kind of picture than those generated using the Presets option silhouette. Can you tell me how to do so? Cheers, JD Dr. Jean-Didier Maréchal Associate Professor 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://asklipio.qf.uab.es

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Deleting Psubobonds/Connectivity
by Dylan J. Bennett 11 Jul '13

11 Jul '13

Hi, I was wondering if there was a way to delete psudobonds and connectivity in Chimera. I use a protein-protein docking software that does not renumber chains, this results in a structure that has 2 chain As for example. When I go to analyze this in Chimera, it automatically creates a psudobond between the two chains with the same ID. Since it thinks they're connected, I can't rename the chain IDs for just one of them. I know I can hide all the psubobonds, but this doesn't really help as I still need some of them and would like to rename the chain IDs uniquely. Thank you. -- -*Dylan J. Bennett* *Dylan.John.Bennett(a)Gmail.com (914) 621-1149* *Stony Brook University* *dylan.bennett(a)stonybrook.edu* *New York Medical College* *Biochemistry* * BSB Room 102* * dylan_bennett(a)NYMC.edu*

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How Chimera reads a dcd file
by Syeda Hira Batool 10 Jul '13

10 Jul '13

Hello! I have psf and dcd files.I want to read them using my own script(non-commercial/educational purpose).So I want to know how Chimera reads dcd files.Can you please help me out in this regard by providing me some helping material or a script. Thank you Hira Batool Student of BS-Bioinformatics Biosciences Department COMSATS Institute of Information Technology Islamabad, PAKISTAN

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Software Chemistry Linux
by giovanni.ortosecco＠libero.it 09 Jul '13

09 Jul '13

Dear List, kindly would like to know if there is an open-source software for advanced molecular modeling for use with Linux (Ubuntu, CentOS, Debian) along the lines of ChemDraw or ChemSketch. Thanks for Your attention. Best Regards, Giovanni Ortosecco Dr. Giovanni Ortosecco Institute of Biostructures and Bioimaging National Research Council Naples - Italy Posted by: Ubuntu 13.04 Raring Ringtail http://www.ubuntu.com/about/ Use free software!

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Software Chemistry for Linux
by giovanni.ortosecco＠libero.it 09 Jul '13

09 Jul '13

Dear List, kindly would like to know if there is an open-source software for advanced molecular modeling for use with Linux (Ubuntu, CentOS, Debian) along the lines of ChemDraw or ChemSketch. Thanks for your attention. Best Regards, Giovanni Ortosecco Institute of Biostructures and Bioimaging National Research Council Naples - Italy

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color by height
by p.j.depablo 08 Jul '13

08 Jul '13

Hi everybody I am interested in coloring an EM volume by height. In this option you can change the origin and the axis of coloring. Specifically, I rotate t the structure untill a desired orientation. Then, I would like to choose the axis of coloring to be the same as the view axis, but can not find the viewing axis coordinates. Is there possible to find this informaton anywhere? Thank you in adavance. Pedro

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camera horizontal field of view
by Dougherty, Matthew T 08 Jul '13

08 Jul '13

The camera settings allow for a horizontal field of view of 1-179 degrees. Wikipedia states that human horizontal field of view is ~180 degree. using 179 is not anything I normally recognize, looks like star trek enterprise going to warp. In cinematography books, lenses are sometimes referenced at around 20 degrees. For chimera I have found 10-30 gives nominal viewing on LCD. Setting it 1 is effectively orthographic. For DTI in a dome projection (as opposed to dome camera), I frequently will use 80-110, unless I am looking for a orthographic look, then lower values. For the mono & DTI cameras on a flat display, what are the values or the process to determine the values, for the most accurate mapping to normal human vision? Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine

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ergonomics
by Dougherty, Matthew T 08 Jul '13

08 Jul '13

a few suggestions on placement 1) on viewing dialog, change the location of "view all" from the sideview window, relocating it to the bottom next to reset/restore/etc buttons. having additional orthogonal buttons (x,y,z) would be avoid having to do a lot of text commands. 2) on the volume viewer dialog, saving dialog preferences is accessed through its pulldown menu; having it act like other dialogs would be helpful (ie, at the bottom like viewing dialog). 3) the main 3d graphics window when dominant , causes the default pulldown menus to appear such as when chimera starts up. when accessing volume viewing, the overall chimera pulldown menus change. The only way to get the original/main pulldown to return is to put the mouse on the 3d graphics window and doing a left click twice. Since the volume viewing has its own pulldown menus, getting this overall switch of pulldown menus eliminated would help avoid a lot of unneeded mouse movements, particularly for the situation when two displays are used, one dedicated to 3D graphics, and the other having the viz controls. Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine

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Creating Average Structure from PSF/DCD --> Include metal ions in final structure
by Peter Murphy 08 Jul '13

08 Jul '13

Hi, I am trying to create an average structure in chimera 1.7 using the built in MDtools (loading a PSF/DCD file to get the trajectory). I am able to create an averaged structure for a select number of frames easily, but it doesn't appear that the metal ions are included when the averaging occurs. Is there someway to force the ions to be included? or alternatively, is there a script to create an average structure that includes selected atoms? Thanks, Peter -- Peter Murphy, Ph.D. Candidate Department of Biochemistry and Molecular Biology Dalhousie University Halifax, NS Canada

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icosehedron enhancement
by Dougherty, Matthew T 08 Jul '13

08 Jul '13

for the mesh adjustment, it would be good to be able to enter the radius of the mesh tubes. currently I have to select the item, go to the inspector to set the radius. Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine

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Re: [Chimera-users] [chimera-dev] Trouble with Saving New Atom Attributes
by Elaine Meng 05 Jul '13

05 Jul '13

Hi Juliette, PDB format does not include atom-type information, as you have seen. The only sure way to save your atom type changes is to save the Chimera session. <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/savemodel.html> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/sessions.html> However: Chimera applies chemical perception to try to figure out the atom types when a structure is read in from a file. The Mol2 format does have some atom-type information, but the SYBYL Mol2 types are not related 1-to-1 to the types in Chimera. You could try saving in Mol2 format and reading it back in to see if the information you want is retained. Further, if you have added all hydrogens before writing the file (PDB or Mol2) the chemical perception is more well-determined and it is possible that it will assign the types you intended. If those do not work, however, the session is the way to go. If you just wanted a list of the assignments rather than the assignments per se, you could use "File... Save Attributes" from the menu of Render by Attribute (itself in menu under Tools... Depiction). <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/render/render.html…> This seems more like a "user" question than a developer (programmer) one; it's not necessary to email both lists. 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 Jul 5, 2013, at 2:34 PM, Juliette Cao wrote: > Hi All, > I was successfully able to change a few atom types using the setattr command. > I checked to see that the atoms I changed were correct (by selecting the atoms and then then clicking the IDATM type option.) > I saved the .pdb file > When I opened up the saved .pdb file and checked the atom types, they had reverted back to their original type. > Is there a specific way to save files after using setattr command? > Regards, > Juliette Cao > University of Houston

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Trouble with Saving New Atom Attributes
by Juliette Cao 05 Jul '13

05 Jul '13

Hi All, I was successfully able to change a few atom types using the setattr command. I checked to see that the atoms I changed were correct (by selecting the atoms and then then clicking the IDATM type option.) I saved the .pdb file When I opened up the saved .pdb file and checked the atom types, they had reverted back to their original type. Is there a specific way to save files after using setattr command? Regards, Juliette Cao University of Houston

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force field for G-quadruplexes
by Gilmar Salgado 05 Jul '13

05 Jul '13

Hello, recently I was looking into the capabilities of Chimera minimization tools to minimize the structure of a DNA G-quadruplex molecule. The problem is that all G-quadruplexes have an ion (K+ or Na+) in-between and stabilizing the tetrads. I wonder if the force field available in chimera are "decent" to water-minimize this kind of structures? ...and which one is more adapted, after all those are non-conventional DNA structures. Thanks in advance for your input Gilmar Salgado Université Segalen Laboratoire ARNA (INSERM U869) Institut Européen de Chimie et Biologie 2 rue Robert Escarpit 33 076 Pessac Cedex FRANCE +33(0) 540 0022 24 +33(0) 557 571 015 (fax)

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Drawing with BILD commands directly from Chimera command line
by Dan Cohen 03 Jul '13

03 Jul '13

Hello all, Is there an option to type in BILD commands directly into the Chimera command line? (I know you can create a file with BILD commands and open it with Chimera but it would be helpful just to open the command line and type them in) Thank you, Dany

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Faraday Discussion on Molecular Simulation and Visualization - call for abstracts deadline 22 July 2013
by baaden＠smplinux.de 30 Jun '13

30 Jun '13

Dear Colleague, You may be interested in the following event: Faraday Discussion #169 - Molecular Simulations and Visualization ** CALL for ABSTRACTS deadline 22.7.2013 ** http://www.rsc.org/ConferencesAndEvents/RSCConferences/FD/FD169/cfp.asp A few more details: Current biology, chemistry and materials science make extensive use of computational methods ranging from applications at the cellular level, e.g. in systems biology, to detailed atomistic simulations of molecular assemblies, materials or small molecules. Faraday Discussion 169 will illustrate and discuss the potential of Human-Computer Interaction and Virtual Reality for computational molecular sciences, focusing on the following themes: * virtual and augmented reality; immersive molecular simulations * advanced visualization and visual analytics * computing power revolution and new algorithms: GP-GPUs, clouds and more * applications and serious games: from docking to protein folding Take part in the excellent scientific programme at this Discussion, in which experts in biology, chemistry and computational science will stimulate discussions and initiate research aimed at deeper involvement, beyond the boundaries of each discipline. Professor Helmut Grubmuller, Max Planck Institute for Biophysical Chemistry, Germany Dr Graham Johnson, University of California, San Francisco, USA Dr David Glowacki, University of Bristol, UK Professor Valerie Daggett, University of Washington, USA Professor Thomas Ertl, University of Stuttgart, Germany Professor Vijay Pande, Stanford University, USA Professor John Stone, University of Illinois at Urbana-Champaign, USA Dr Melanie Stegman, Federation of American Scientists, USA Assistant Professor Jim Zheng, Medical University of South Carolina, USA Professor Frederick Brooks, University of North Carolina at Chapel Hill, USA Professor Thomas DeFanti, University of California, San Diego, USA Virtual Reality represents a formidable communication and learning tool that could significantly speed up understanding of dynamic behaviour of complex biomolecular systems. This meeting is an excellent opportunity to bring the relevant disciplines closer together and benefit from collaborations across diverse fields. Yours sincerely, Marc Baaden -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden@smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217

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water display problem
by inhee park 28 Jun '13

28 Jun '13

Is there a xyz coordinate range limit or a residue numbering limit in Chmiera for display? I tried to display all atoms in the PDB file using chimera version 1.8. As shown in the attached figure, not all waters were displayed. If I loaded the same PDB file using other programs such as vmd or maestro, all waters were correctly displayed. FYI, I also attached the PDB file. Thank you for your help. _________ inhee park

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