- Chimera-users - RBVI Mailing Lists

Missing tools
by Luke Kontogiannis 07 Dec '05

07 Dec '05

Hi all, I installed chimera on windows and everything works fine. However, I installed it on ubuntu linux 5.10 yesterday and there are some tools that are missing such as multiscale. Is the windows version of chimera simply more capable or have I done something wrong? I simply ran the chimeral.exe file as root and it seemed to install fine. I even tried replacing the share directory on the linux box at work with the one from the windows version but that gave errors upon launching. Any ideas? Thanks Luke

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Data reporting
by Reiner Villavicencio 04 Dec '05

04 Dec '05

Dear all, I have learned that 3D results/data from molecular dynamics or docking can be compressed to produce informative 2D diagrams for publication. Can anyone recommend such a program? Thank you and good day "Its hard to hold on to something that can never be yours in anyway you want... something that wasnt really yours to begin with... you just have to go on and accept the fact that while good things never last some dont even start...." Send instant messages to your online friends http://uk.messenger.yahoo.com

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Add hydrogens to get -NH2 group
by Daniel Svozil 02 Dec '05

02 Dec '05

Hi all, if I use addH tool on the C-N, I would expect to get C-NH2, but I get C-NH3 instead. How should I proceed to get C-NH2 correctly? Thanks Dan -- Daniel Svozil, PhD Institute of Organic Chemistry and Biochemistry Center for Biomolecules and Complex Molecular Systems http://www.molecular.cz/~svozil Czech Republic phone: +420-220 410 312

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Sequence alignment
by David G. Morgan 01 Dec '05

01 Dec '05

Hi, I'm learning to use the sequence alignment tools in chimera. I know that I can highlight sequences in the alignment window and select residues in the structure, but is it possible to do the opposite? In other words, I'd like to box or otherwise select some residue(s) in the structure and have that region highlighted or otherwise marked in the aligned sequence window. David Gene Morgan Advanced Microscopy & Proteomics Molecular & Cellular Biology University of California at Davis 530 752 2693 (lab) 530 752 3085 (FAX)

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Feature Request: Expose rotation to python
by Charlie Moad 29 Nov '05

29 Nov '05

The repr of an xform shows the opengl rotation matrix. I want to get this efficiently in python, but I don't believe it is exposed. Could a getter please be added returning a 4x4 tuple, so a Numeric array can be trivial/efficiently made from it? If there is a current approach please let me know. Thanks, Charlie

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estimaded standard deviation (sigma levels) for electron densities in volume viewer
by Pattanayek, Sabuj 28 Nov '05

28 Nov '05

Hi, Is it possible to specify the estimated standard deviation (sigma level) for electron densities in the volume viewer? Currently, I have to eyeball the distribution of the volume data and place the bar accordingly. Thanks, Sabuj Pattanayek

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Question about connectivity
by Frederick Gimble 22 Nov '05

22 Nov '05

I have just begun using Chimera on my Mac, and find that it will be able to produce the graphics that I need for publication and display purposes. I recently opened a pdb file of a protein that we study bound to DNA and used the depiction, nucleotides tool to render the DNA backbone as ribbons with the bases shown as slabs. I noticed a discontinuity in one of the DNA strands, which may be caused by the severe distortion of the DNA. I think that this also happened with a previous program that I used called SPOCK that I used to draw the DNA strands as worms. In that case I could repair the break by changing the settings for the connectivity distances. How would I repair the break in Chimera? Thanks for your help. Sincerely, Fred Gimble Frederick S. Gimble, Ph. D. Associate Professor Department of Biochemistry BCHM 315 175 S. University St. Purdue University West Lafayette, IN 47906 Telephone: (765) 494-1653 Fax: (765) 494-7897 Email: fgimble(a)purdue.edu

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Chimera failed abnormally
by Johan Börjesson 22 Nov '05

22 Nov '05

Hi I have downloaded the chimera-1.2184-win32.exe version of Chimera and installed it on my laptop running on an Celeron M 370 processor. The operation system is Windows XP. The problem is that I get an error message when I try to run the program. Chimera failed abnormally; the exit code was: 1. use the --debug command line option for the full error message. Hope that you can tell what the problem is and what I can do about it. Best regards Johan Börjesson Dept. of Biochemistry Lund University, Sweden

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Move atoms (selections) in Chimera
by Daniel Svozil 21 Nov '05

21 Nov '05

Hi, is there any possibility, how to move atoms (selections) in Chimera? If, e,g,, I want to make C-H bond a bit longer? move command seems to work only with model. Thanks Dan -- Daniel Svozil, PhD Institute of Organic Chemistry and Biochemistry Center for Biomolecules and Complex Molecular Systems http://www.molecular.cz/~svozil Czech Republic phone: +420-220 410 312

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Selecting Protein portions
by Reiner Villavicencio 20 Nov '05

20 Nov '05

Dear all, I have read a couple of literature which uses the Chimera program. Before performing a docking run, most of them selects only the relevant residues within a certain region (for example in a 20 angstrom core). May I ask how is this done in Chimera? I mean do the "unrelevant" portions get deleted? Thank you and good day - RV "Its hard to hold on to something that can never be yours in anyway you want... something that wasnt really yours to begin with... you just have to go on and accept the fact that while good things never last some dont even start...." Send instant messages to your online friends http://uk.messenger.yahoo.com

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creating cubes and other 3D shapes
by Stephen A. Smith 18 Nov '05

18 Nov '05

Hi I want to create a cube (box; 1Å^3, 2Å^3, etc.) at specific grid points and color them as needed. Is this possible in Chimera? It is easy to do with spheres by specifying an atom at the desired location and then defining its VDW radius. I would like to create cubes and rectangles of various sizes, related to regions of my protein, to denote specific atomic / residue features. Any help would be greatly appreciated. Thanks Steve __________________________________ Yahoo! Mail - PC Magazine Editors' Choice 2005 http://mail.yahoo.com

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Reference Manual
by Reiner Villavicencio 17 Nov '05

17 Nov '05

Dear all, Is an offline reference manual (*.pdf) available for Chimera? I realized that under the documentation section of the website, that only online references are present. Having an offline user guide would be more convenient because there is no need to go online everytime a problem is encountered. Thank you and good day Reiner Villavicencio BS Biochemistry Dept. of Physical Sciences and Mathematics College of Arts and Sciences University of the Philippines, Manila "Its hard to hold on to something that can never be yours in anyway you want... something that wasnt really yours to begin with... you just have to go on and accept the fact that while good things never last some dont even start...." Send instant messages to your online friends http://uk.messenger.yahoo.com

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Reference Manual
by Reiner Villavicencio 16 Nov '05

16 Nov '05

Dear all, Is an offline reference manual (*.pdf) available for Chimera? It woulb be more convenient, because its hard to go online whenever you have a problem. Thank you and good day Reiner Villavicencio BS Biochemistry Dept. of Physical Science and Mathematics College of Arts and Sciences University of the Philippines, Manila "Its hard to hold on to something that can never be yours in anyway you want... something that wasnt really yours to begin with... you just have to go on and accept the fact that while good things never last some dont even start...." Send instant messages to your online friends http://uk.messenger.yahoo.com

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export tiff...
by Panizzi, Peter 14 Nov '05

14 Nov '05

To whom it may concern, I have been using the chimera program and I cannot save or export a tiff or jpeg file is there some trick to doing this? Thanks, Pete

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Rotation callback
by Charlie Moad 11 Nov '05

11 Nov '05

Is it possible to register a python callback for when a protein is rotated and get the rotation information? Thanks, Charlie

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v1.2184 - Is it possible to specify the color of the tube object (sugar-backbone) bond in nucleic acid models?
by Sabuj Pattanayek 11 Nov '05

11 Nov '05

Hi, In v1.2184 is it possible to specify the color of the tube object connecting the sugar to the backbone in a nucleic acid model? Currently clicking apply in the nucleic acid depiction dialog changes its color to whatever the color of the base is set to. Thanks

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chimera question
by cjamesgrant＠earthlink.net 09 Nov '05

09 Nov '05

Does chimera have the capability of automatically connecting the elements of a protein to reveal its overall shape. I am trying to determine the amino acid sequence of the attached protein, but I am having a hard time visualizing how the elements are connected to each other. I am new to this program, so any help would be greatly appreciated. Thank you, C Grant

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Mac OS X 10.4.3 update breaks Chimera
by Eric Pettersen 03 Nov '05

03 Nov '05

Hi, The 10.4.3 update to OS X breaks a significant amount of Chimera functionality. Attempts to use that functionality cause Chimera to exit. In particular, for structures that contain residues other than the standard amino/nucleic acids or water, anything that directly or indirectly makes Chimera determine atom types will cause the failure. Such things include adding hydrogens, finding hydrogen bonds, and going into ball-and-stick or sphere representation (the atom sizes are based on atom types) -- though stick-only mode is okay. We are working on a fix. Until we have one, you will have to weigh the improvements offered by 10.4.3 against the loss of Chimera functionality. I'll send mail to the list as soon as there are developments. --Eric Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu

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RGB->CMYK color conversion
by James Puckett 02 Nov '05

02 Nov '05

Dear Chimera users, I am writing to see if there are suggested methods for ensuring good color conversion of rendered Chimera images from RGB to CMYK in Photoshop (or other image editing programs). When printing to a Tektronix Phaser 740 color laser, I am getting poor correlation between screen colorings and the printed ones. I have heard that the CMYK color space is basically a subset of the RGB color space. If this is actually the case, is there a recommended way to pick RGB colors that are relatively "safe" for conversion to a CMYK color space? Thanks, Jim Puckett

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2D labels not saved ?
by Boaz Shaanan 02 Nov '05

02 Nov '05

Hi, I used the 2D labels utility to make a few labels but when I save the image as tif I don't see them when I re-open the tif file. Is that possible ? Thanks, Boaz

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chimera and STRAP ?
by Dr. Christoph Gille 01 Nov '05

01 Nov '05

Hi, I contact you because users of the program STRAP for protein structures and sequences asked whether Chimera could be used within STRAP for visualization. Currently Jmol and Pymol are used for visualiziation. For example the results of 3D superpositions and the location of mutations can be viewed. But some users apparently prefere Chimera. My question is whether Chimera could be linked to STRAP as well. The most important point is, what mode of interprocess commmunication exists in Chimera. For example Pymol and STRAP are linked via the stdin/stdout streams. STRAP can send commands to Pymol and is notified when atoms are picked. STRAP uses the scripting language of Pymol to load proteins, create selections and rotate proteins. Could all this be done with Chimera in a similar way ? Best regards Christoph

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how to select multiple residues in multiple chains
by Eric Gillitzer 01 Nov '05

01 Nov '05

I work a lot with symmetrical, multi subunit structures and in order to select say residue 45 in every subunit, I must one at a time go in and in the sequence finder select the residue in each chain and then color it. Is there a way to select all of the same number residues (say number 45, might be an alanine) in the structure displayed and color only those. If you select alanine, it will select every single alanine in the structure. Chimera seems to be a really powerful program, but I am pulling my hair out trying to get it to do something productive in a timely fashion. thanks, eric.

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Display of qpack color output
by Eric Dawson 01 Nov '05

01 Nov '05

In the older UCSF MidasPlus incarnation of your software, there was a feature that allowed an interface with Gregort & Cohen's QPACK software for coloring according to molecular packing density using a sphere growth method. Per residue packing scores were applied with a color range after running qpack with the special option, '-m'. http://www.cmpharm.ucsf.edu/cohen/software/pages/qpack.html In the primary literature report of QPACK, it was suggested by the authors that they would work to make this feature available in UCSF MidasPlus and 'its successors'. Since this is a very fast and convenient way to evaluate the quality of models, I would like to recommend/request that this feature be enabled (or added) to Chimera. In MidasPlus, it was a command line option. The user simply entered qpack; there was a .midasrc file that contained the explicit local path to the qpack binary as well as a command line script to launch the package with the '-m' option. Thanks for your consideration of this suggestion. Best regards, Eric ______________________________________________________________________ Eric S. Dawson, Ph.D. CSB Computation, Education & Outreach Research Instructor, Biochemistry Center for Structural Biology (CSB) 5137 MRBIII Vanderbilt University Nashville, TN 37232-8755 Tel: (615)-936-5579 (MRB III) Tel: (615)-322-3303 (5119 SC) Fax: (615)-936-2211 "All that is gold does not glitter, not all those who wander are lost." J.R.R. Tolkien - Fellowship of the Ring

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installing v1.2183 on XP & preserving preferences from previous version
by Boaz Shaanan 01 Nov '05

01 Nov '05

Hi, For some reason I had problems installin 1.2183 under XP which I haven't had before. Only after un-installing the previous version it finally worked. Maybe something with the un-install script isn't quite working properly this time around ? I thought that by saving the preferences file and copying it back to the proper location (as it says under preferences/preferences) after installation, I would be able to continue with the same prerefences setting I had before. Apparently this didn't work. So what should I do in order to properly move the preference file from one version to the other ? Thanks for your help. Boaz

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Re: [Chimera-users] Chimera and secondary structure annotations
by Thomas Goddard 28 Oct '05

28 Oct '05

Hi Julio, The secondary structure calculation requires all peptide backbone atoms. In the Chimera docs it notes: "Ksdssp uses the coordinates of the backbone atoms (N, CA, C, O, and optionally H) of a protein to determine which residues are in alpha helices and beta strands." There is no way in Chimera to determine secondary structure from just CA positions. The error message you sent for pdb2mrc is a bug in the AIRS package which is developed and maintained by Matt Baker (mbaker(a)bcm.tmc.edu) at Baylor College of Medicine, not our group. It is a problem in file C:\Programme\EMAN\chimeraext\Airs\airsIO.py It occurs because you have a model open in Chimera which is neither a density map surface nor a PDB model (maybe a molecular surface or a solid volume rendering?). The airsIO.py code does not handle that correctly. You could try running it with only the PDB model open in Chimera to avoid this problem. Alternatively you could edit the airsIO.py file with a text editor changing near line 32 from: if str(model.__class__)=="VolumeViewer.surface.Surface_Model": path=str(volume_data_set(model).data.path) elif str(model.__class__)=="chimera.Molecule": modelfile=model.openedAs path=str(modelfile[0]) if filecheck.strip()==path: path=os.path.abspath(model.name) to if str(model.__class__)=="VolumeViewer.surface.Surface_Model": path=str(volume_data_set(model).data.path) elif str(model.__class__)=="chimera.Molecule": modelfile=model.openedAs path=str(modelfile[0]) else: path = "" if filecheck.strip()==path: path=os.path.abspath(model.name) Just two lines are added the "else:" and the "path = ""'. Make sure to use this indentation if you make the change since that is important in Python code. I'll send the error message to Matt Baker. Tom > Date: Sat, 29 Oct 2005 01:58:48 +0200 > From: "Dr .Julio Ortiz" <ortiz(a)biochem.mpg.de> > To: Thomas Goddard <goddard(a)cgl.ucsf.edu> > Cc: meng(a)cgl.ucsf.edu > Subject: Re: Chimera and secondary structure annotations > > Dear Thomas and Elaine: > Thank you very much for your answers, I checked the ksdssp command and it works > for some pdbs, but not for those that I mentioned with the ribosomes. I think > that the problem is that some pdbs from ribosomes (like 1GIX and 1GIY) do not > have complete residues (just CAs). In the case of your images, you have use > 1PNS and 1PNU, and only those proteins in the 30S are complete. > I guess I need to contact some of the authors of the structures to see if the > complete coordinates are available. > > Another question: I installed the new version of Chimera and when using pdb2mrc > I received an error message: > ------------------------------ > Traceback (most recent call last): > File "C:\Programme\Chimera\share\__main__.py", line 59, in ? > value = chimeraInit.init(sys.argv) > File "C:\Programme\Chimera\share\chimeraInit.py", line 308, in init > tkgui.eventLoop() > File "C:\Programme\Chimera\share\chimera\tkgui.py", line 2725, in eventLoop > app.mainloop() > File "C:\Programme\Chimera\bin\Lib\lib-tk\Tkinter.py", line 965, in mainloop > self.tk.mainloop(n) > File "C:\Programme\Chimera\bin\Lib\site-packages\Pmw\Pmw_1_2\lib\PmwBase.py", > line 1751, in __call__ > _reporterror(self.func, args) > File "C:\Programme\Chimera\bin\Lib\site-packages\Pmw\Pmw_1_2\lib\PmwBase.py", > line 1814, in _reporterror > displayerror(msg) > File "C:\Programme\Chimera\bin\Lib\site-packages\Pmw\Pmw_1_2\lib\PmwBase.py", > line 1377, in displayerror > _errorReportFile.write(text + '\n') > File "C:\Programme\Chimera\bin\Lib\site-packages\Pmw\Pmw_1_2\lib\PmwBase.py", > line 1747, in __call__ > return apply(self.func, args) > File "C:\Programme\Chimera\share\chimera\baseDialog.py", line 229, in <lambda> > self.__buttonFuncName(txt))() > File "C:\Programme\EMAN\chimeraext\Airs\pdb2mrc.py", line 73, in Apply > targetPath=airsIO.getPath(target) > File "C:\Programme\EMAN\chimeraext\Airs\airsIO.py", line 32, in getPath > if filecheck.strip()==path: > UnboundLocalError: local variable 'path' referenced before assignment > > > ------------------------- > > I have already added the path of the EMAN in the tool menu. Could you tell me > what I am missing? > > > Thanks you very much, > Julio > > > > --------------------------------------------------------------------- > This message was sent using https://webmail.biochem.mpg.de > If you encounter any problems please report to rz-linux(a)biochem.mpg.de >

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Re: [Chimera-users] Chimera and secondary structure annotations
by Thomas Goddard 28 Oct '05

28 Oct '05

Hi Julio, The "ksdssp" command in Chimera will compute secondary structure for proteins. This uses the Kabsch and Sander algorithm. As far as I know you do not need any secondary structure info for the ribosomal RNA to make a nice ribbon. To use this command use Chimera menu entry Favorites / Command Line and then type ksdssp in the command entry at the bottom of the Chimera window. More details are in the Chimera manual: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/ksdssp.html Here are some ribosome pictures I made with Chimera a few months ago. http://www.cgl.ucsf.edu/chimera/complexes05/bakeoff-talk.html Tom > Date: Fri, 28 Oct 2005 21:21:44 +0200 > From: "Dr .Julio Ortiz" <ortiz(a)biochem.mpg.de> > To: Thomas Goddard <goddard(a)cgl.ucsf.edu> > Subject: Chimera and secondary structure annotations > > Hi Thomas: > It is time for a couple of new questions about Chimera. > I am trying to generate some nice representations of the 70S ribosome showing > its proteins as ribbons, but the PDBs do not have annotations of secondary > structure. In many papers that I have seen the people use the program "Ribbons" > and a collegue suggested me also "DSSP" to generate the annotations and > visualize the results in "PyMOL". I am still fighting with some installation > problems, so I have not succeed yet in my original goal. > > The question for you is if Chimera, or some assotiated tool can generate the > annotations for secondary structure from a PDB file. In particular, do you have > some suggestions for the ribosome structures (large file with also RNA?). > > Thanks, > Julio > > > > -- > Max-Planck Institut für Biochemie > Abteilung Molekulare Strukturbiologie > Am Klopferspitz 18 > D-82152 Martinsried > Germany > Tel: +49 (89) 8578 2032 > fax: +49 (89) 8578 2641 > > --------------------------------------------------------------------- > This message was sent using https://webmail.biochem.mpg.de > If you encounter any problems please report to rz-linux(a)biochem.mpg.de

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list index out of range
by Paula Petrone 25 Oct '05

25 Oct '05

Hi, I am trying to load in an MD-ensemble, using a pdb and an X-plor file .dcd. For some reason, it gives me "IndexError: list index out of range". I generated the .dcd file myself (with Fortran). VMD program seems to have no problem with it. Is it a format problem? Is it a bug? Any suggestion? Thanks a lot! (I attach the files) paula

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Error when making Covalent bonds
by David Chenoweth 25 Oct '05

25 Oct '05

Hi! I am trying to pull up two molecules in chimera and link them by forming a covalent bond between a N and C atom. I am selecting only the N of one molecule and the C of the other. When I go to command line and use the bond sel command I get the following error message. Type error: Cannot form covalent bond joining two molecules. Does anyone know how to get around this. Thanks, David C.

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Benchmarks
by Mingfeng Yang 24 Oct '05

24 Oct '05

Just realized there must be some benchmarks on chimera's webpages, and I found them. :) Glad to provide the benchmarks from my systems. Benchmark 1: Computer: IBM T41 Graphics Card: ATI Radeon mobility M7 (32M?, not 100% sure) CPU: pentium-m 1.4GHz System Memory: 512M OS: Ubuntu GNU/LINUX 5.10 Driver for video card: the built-in open-source radeon driver from Xorg-x11 6.8.2 Chimera: version 1 build 2176 Benchmark scores: surface 147 mesh 127 contour 133 solid 128 recolor 68 Benchmark 2: Computer: HP XW5500 workstation Graphics Card: ATI FireGL 8800 (128M memory) CPU: pentium-4 2.4GHz System Memory: 512M OS: Gentoo GNU/LINUX Driver for video card: ATI fglrx driver 8.14.30 Chimera: version 1 build 2176 Benchmark score: surface 234 mesh 227 contour 142 solid 256 recolor 107 Something is confusing me. As you see that scores from benchmark 2 are higher than scores from benchmark 1. But in case that I want to save a protein structure as a png file, the rendering in system 1 is nearly two times faster. How can this happen? Best, Mingfeng Yang

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preferences file
by Boaz Shaanan 22 Oct '05

22 Oct '05

Hi, After upgrading to a new version, is it advisable to use a preferences file from the previous version (which is set up to turn on all sorts of things tuned to my liking) with the new one or are there possible issues of versions incompatibility which should rather be avoided ? I'd appreciate your advice. Thanks, Boaz Boaz Shaanan, Ph.D. Associate Professor Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone:972-8-647-2220 Fax: 972-8-647-2992 972-8-646-1710 E-mail:bshaanan@bgu.ac.il

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1.2180 on Windows
by Eric Pettersen 20 Oct '05

20 Oct '05

We are now aware that the 1.2180 release still doesn't work on some people's XP installations -- so don't rush out to try it! Seems fine on non-Windows platforms. I'll post something when I think we have a fixed version. Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu

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Bug?
by Mingfeng Yang 19 Oct '05

19 Oct '05

Chimera version 1 build 2176, 1. start chimera, load in a protein 2. from help-->user guide, open firefox webbrowser to read help information 3. chimera main window becomes dead (black screen, not respond to mouse click and keyboard.) 4. close firefox browser, chimera goes back to normal OS: Gentoo linux, kernel-2.6.10 Firefox: version 1.07, build from gcc-3.4.4

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exporting ribbon models to vrml
by Doug Huff 18 Oct '05

18 Oct '05

Hello I work at Arkitek studios. We create rendered 3D for the science and technology crowd. I am a animator and have been charged with creating a rendering of a ribbon model in 3DS max (our software package). Your Chimera program displays the type of geometry I need and I can import vrml into my application. I can't seem to find the method to export ribbon models to vrml. When I use the multiscale models tools I always wind up with a surface model. Please remember I am not a scientist :) Thanks in advance for your help. Doug Huff 206 286 0337 http://www.arkitek.com

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ATI-Driver & Chimera hangs OS
by Mingfeng Yang 16 Oct '05

16 Oct '05

I am using Chimera build version 1 build 2176 on my Gentoo Linux platform, with ati firegl 8700 graphic card. After I upgraded the ati-drivers from 8.14.13 to 8.16.20, chimera will hang the whole system, everything dead, including the keyboard. I can only see the chimera window frame (the border), nothing else. What could be the problem? Thanks. Yang

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image use
by Rosalba.O'Brien＠informa.com 12 Oct '05

12 Oct '05

Dear Chimera I work for a small circulation trade publication, Animal Pharm. We are doing a story on small interfering RNAs for animal health and would like to use one of the images in the USCF Chimera image library to illustrate (the bluetongue one). Is this allowed? I'm afraid we don't have a budget to pay a fee but we are happy to credit whoever needs crediting. Thanks Rosalba O'Brien Latin America & Southern Europe Reporter Animal Pharm, World Animal Health & Nutrition News Informa Group 69-77 Paul Street London, UK EC2A 4LQ Tel. +44 (0)20 7017 5040 Email rosalba.obrien(a)informa.com Website www.animalpharmnews.com ******************************************************************************** The information contained in this email message may be confidential. If you are not the intended recipient, any use, interference with, disclosure or copying of this material is unauthorised and prohibited. Although this message and any attachments are believed to be free of viruses, no responsibility is accepted by T&F Informa for any loss or damage arising in any way from receipt or use thereof. Messages to and from the company are monitored for operational reasons and in accordance with lawful business practices. If you have received this message in error, please notify us by return and delete the message and any attachments. Further enquiries/returns can be sent to postmaster(a)tfinforma.com

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Solvent Accessibility
by Vincent Lynch 12 Oct '05

12 Oct '05

To Whom It May Concern, I am new to Chimera (and molecular modeling in general) and cant figure out if I can color by residue accessibility to solvent and see the raw value of solvent accessibility. Thanks Vinny

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matchmaker alignment
by Boaz Shaanan 11 Oct '05

11 Oct '05

Hi, Is it possible to save as a file (or print) the alignment that is produced by matchmaker between two structures that are read in ? Thanks, Boaz

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DBFILTER_2.2.8 released
by Sheng-Hung Wang 10 Oct '05

10 Oct '05

Dear all: DBFILTER_2.2.8 has been released. This version fixed the bug in counting for H-bond donors & acceptors! Please UPDATE your version to v2.2.8. Download site: CADD toos in Drug R&D http://home.pchome.com.tw/team/gentamicin/mol/mol.htm ------------------------------------------------------------------------- DBFILTER can check the mol2 format database, and pick out any problematic structure which results in "segmentation fault" of DOCK during flexible docking. (for example, salt or structure which contains multi-moleculars built in....) And DBFILTER will output a new database which you want. There are also 12 kinds of filters for spotlighting drug-like properties. Including: Allowed_atoms, Molecular_weight, LogP, H_bond_donors, H_bond_acceptors, Sum_of_N+O, Halogens, Rings, Max_ring_members, Rotatable_bonds, CH3(CH2)n- , CF3(CF2)n-. To enable LogP filter, XLOGP should be run first to calculate your database by: xlogp -m database.mol2>logp.in File 'logp.in' is needed for dbfilter. XLOGP can be download from FTP site of Institute of Physical Chemistry, Peking University. ( ftp://ftp2.ipc.pku.edu.cn/pub/software/xlogp ) ___________________________________________________ ��°� Yahoo!��Ħ��rͨӍ 7.0 beta��M�W·�Ԓ�� http://messenger.yahoo.com.tw/beta.html

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adding chain IDs
by Eric Pettersen 07 Oct '05

07 Oct '05

Hi, Since it's a lot easier to do things in Chimera when a file has chain IDs, Maximilian Andrews wrote a script (below) for adding chain IDs to files that lack them. It does require that TER cards be present at the end of chains, but those are a lot easier to add than chain IDs. Enjoy! Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu #! /usr/bin/env python # Filename: rename_pdb_for_chimera.py ###################################################################### # # # Created: Maximilian N. Andrews, July 18, 2005 # # Ciamician, Bologna University # # # # Function: # # # # This script adds a chain ID to all the subunits (column 22) in # # the PDB file. # # The chains are named 'A','B','C',etc. until all of the subunits # # have been labeled. # # # # For the subunits to be renamed properly the PDB must contain a # # line beginning with TER after each subunit, for example: # # ... # # ATOM 1570 OXT HIE 103 24.590 -9.249 30.054 # # TER # # ATOM 1571 N SER 104 16.936 7.767 30.236 # # ... # # # # Notes: # # # # The original file is first read by the script, then copied to a # # backup file - with the same name, but with "~" added at the end # # of it - and then it is renamed and saved with the original name. # # # # Usage: # # # # rename_pdb.py arg1 arg2 # # arg1 is the the number of chains that have to be renamed; # # arg2 is the name of the input file; # # example: rename_pdb.py 4 MY_PDB.pdb # # # ###################################################################### import sys import os def BAILING_OUT(N_ARG): """ The srcipt needs two arguments: [int] The number of subunits to be renamed; [str] The name of the PDB file to be renamed. The correct use of this script is: rename_pdb.py arg1 arg2 arg1 is the number of chains in the protein; arg2 is the name of the input file; example: rename_pdb.py 4 MY_PDB.pdb """ if N_ARG != 3: print BAILING_OUT.__doc__ sys.exit() else: return BAILING_OUT(len(sys.argv)) NUMBER_CHAINS = sys.argv[1] PDB_IN = sys.argv[2] print 'Number of chains is: ',sys.argv[1] print 'The PDB file to rename is: ',sys.argv[2] PDB_OUT = PDB_IN PDB_BAK = PDB_IN+'~' f = open(PDB_IN,'r') lines = f.readlines() f.close() print 'Making backup file '+PDB_BAK+'...' os.rename(PDB_IN,PDB_BAK) print '...done!' print 'Renaming '+PDB_IN+'...' CHAIN = 65 # this is the integer that corrisponds to the character "A" MAX_CHAIN = int(NUMBER_CHAINS) + CHAIN LETTER = chr(CHAIN) NEW_PDB = [] for i in range(len(lines)): line = lines[i] if line.startswith('TER'): CHAIN = CHAIN + 1 if CHAIN < MAX_CHAIN: LETTER = chr(CHAIN) else: LETTER = ' ' if line.startswith('ATOM'): newline=line[0:21]+LETTER+line[22:] NEW_PDB.append(newline) elif line.startswith('TER') and len(line) > 21: # just in case there's a chain identifier in the "TER" line... (the condition len (line) is added just in case the TER line is a just few characters long... i.e. it would add a blank space at the start of the following line) newline=line[0:21]+' '+line[22:] NEW_PDB.append(newline) else: # if line doesn't start with either ATOM or TER, it will print it as is NEW_PDB.append(line) print '...done!' print 'Writing renamed file '+PDB_OUT+'...' f = open(PDB_OUT,'w') for i in range(len(NEW_PDB)): f.write(NEW_PDB[i]) f.close() print '...done!'

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chimera trouble
by flints16 cvd 07 Oct '05

07 Oct '05

Hi Sorry to say this but chimera does not work on win xp, and every computer on campus uses xp, ah so no luck there. Thanks --------------------------------- Yahoo! for Good Click here to donate to the Hurricane Katrina relief effort.

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movie recorder command file help
by Pullan, Lee 05 Oct '05

05 Oct '05

Hi, I am using the movie recorder in Chimera with the command line file, as suggested in the tutorial. What do I enter into the command file in order to switch objects on and off and also how do I change properties like transparencies/colors? Thanks Lee Pullan, PhD Center for Structural Biology Department of Biochemistry and Molecular Biology University of Texas - Houston Medical School Houston TX 77030 Tel: 713 500 6121

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Invitation: Chimera Workshop Announcement - UCSF November 17&18, 2005
by Scooter Morris 05 Oct '05

05 Oct '05

Dear Chimera User: The Resource on Biocomputing, Visualization, and Informatics (RBVI) is going to be holding our Fall UCSF Chimera Workshop on November 17&18, 2005 at the UCSF Mission Bay Campus in San Francisco, CA. More details about the workshop, and a link to the registration form are available at http://www.cgl.ucsf.edu/Outreach/Workshops/. We have also attached a brochure about the workshop which may be distributed amongst any interested colleagues. There are only 30 slots available, so we would recommend that you sign up as soon as possible. Thanks! -- scooter

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Moving molecules independently in chimera
by David Chenoweth 29 Sep '05

29 Sep '05

Hi! I am a new chimera user and was just wondering if someone could tell me how to move a single molecule in chimera when I have two open. I have two separate small molecule pdb files and I want to open both in the same chimera session. I also want to be able to move one independent of the other so I can overlay the two. Once they are overlayed I would also like the option of adjusting either or moving both together. Thanks in advance for the help. David C.

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Re: [Chimera-users] color-by-element in v. 2172
by Elaine Meng 22 Sep '05

22 Sep '05

Hi Boaz, It is the same procedure as before. However, it sounds like the coloring target is set to something that does not include atoms and bonds. Look in the Actions... Color menu; the default is "all of the above" which would include "atoms/bonds." However, if the coloring target is set to "ribbons" or "background" (for example) there is nothing to color by element. This is most likely what is happening, since with the "all of the above" setting, the copy of 1.2172 I'm using does color by element as before. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html

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color-by-element in v. 2172
by Boaz Shaanan 22 Sep '05

22 Sep '05

Hi, On the new v. 2172 release candidate, I tried to 'colour by element' a selection of residues in the color panel and got a reply "Nothing applicable to color by element". This is true for both windows and linux. I did this many times before, so has something gone wrong or is there a different path I have to follow to get this type of coloring with the new release ? Thanks for your help. Boaz

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Symmetric copies of molecules
by Thomas Goddard 21 Sep '05

21 Sep '05

Hi Ed, I wrote a Chimera command to show symmetry related copies of a molecule. As you move the original molecule relative to a density map the positions of all the symmetry copies are automatically updated. I tested this with Chimera version 1.2172 just released yesterday. I don't think it will work with earlier versions of Chimera because of some function name changes we made. http://www.cgl.ucsf.edu/home/goddard/temp/symcopies.tar This archive contains a directory SymmetryCopies that you put in your Chimera distribution in chimera/share (or on a Mac in Chimera.app/Contents/Resources/share). Then when you start Chimera you will have two new Chimera commands "sym" and "~sym". The symmetry matrices are read from the REMARK 350 BIOMT records in the PDB file header. Probably you will need to put those matrices in by hand with a text editor. Below is an example. The matrices represent the symmetry of the density map. It would make more sense to put them in the map file header but that is not as easy since it is a binary format file. Once you open your PDB file with the BIOMT matrices in the header and display your density map type sym to the Chimera command-line (menu Favorites / Command Line). This will create copies of the molecule for each symmetry matrix (that is not the identity). If you freeze the density map by turning off the checkbutton in the Active column in Model Panel (menu Favorites / Model Panel) and then move the original molecule with the mouse, all symmetry copies will be moved using the BIOMT positioning matrices in the coordinate frame of the density map. To remove the symmetry copies issue the command: ~sym This is a Chimera convention that tilde in front of a command undoes the command. Here are some more details. If you have multiple molecules opened in Chimera you can specify which one to use in the sym command using the model's id number listed in the Model Panel dialog. For example sym #0 The density map shown in the volume viewer dialog will be used as the reference coordinate system for applying the symmetries. If you want to specify which map to use as the reference coordinate system give a second model id number: sym #0 #1 If you are showing symmetry for multiple models you can remove the symmetry copies for just one molecule by giving its model id number with the ~sym command: ~sym #2 Here is an annoying little problem. If you use the Unshow button on the volume dialog it removes the density map surface model and forgets its orientation. The symmetry copies of the molecule will no longer have their positions updated. Even if you redisplay the map by pressing the Show button, the symmetry repositioning will no longer work. You'll have to use ~sym followed by sym to get it working again. If you want to hide the map you can use the checkbutton in the Model Panel dialog to hide it without actually deleting the surface, so the symmetry copies will continue to have their positions updated. Another problem to look for. Chimera can only handle about 100,000 atoms before it gets slow. Also it uses a few Kbytes of memory per atom. If you specify alot of symmetry matrices you can quickly create a large number of atoms. You may need to limit the symmetry matrices in the PDB header to keep the total number of atoms down. Let me if this command does what you want. I had fun experimenting with it. It should make it into a future Chimera release. We plan on making a production release in early October but have a feature freeze in effect so it will not be in that release. Tom Example BIOMT matrices in PDB file 1fav (3-fold axis of symmetry) REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 35.81900 REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 17.90950 REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 31.02016 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000

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release candidate
by Eric Pettersen 20 Sep '05

20 Sep '05

So we've put a release candidate on the download page (http:// www.cgl.ucsf.edu/chimera/download.html) We're hoping that if you have the time, you'll download it and bang on it and let us know about any bugs you find before it turns into a production release. It's been a _long_ time since the previous production release (December of last year). Here are the major highlights: General ----------- -> selections can be inverted (Select menu, "select" command, arrow keys) -> additional arrow key functions: left: undo selection shift-left: clear selection right: invert selection in models with selections shift-right: invert selection in all models -> PDB file writing can be restricted to displayed and/or selected atoms -> Chimera scene can be exported (formats: X3D, POV-Ray, Renderman, VRML [latter surfaces only]) -> Actions...Set Pivot sets center of rotation w/o zooming -> Help...Search Documentation searches local documentation -> Tools menu reorganized -> balloon help over bonds/pseudobonds includes length -> residue labels now positioned at centroid of displayed atoms -> new residue attribute "isHet" (whether residue is in HETATM PDB records) -> nucleic-acid ambiguity codes can be used in subsequence searching (R=A/G, Y=C/T/U, N=A/C/G/T/U) -> switched to Python 2.4 New Tools --------------- -> Attribute Calculator (Structure Analysis): generate new numerical attributes from existing ones; calculate totals or averages of an attribute -> Color Zone (Volume Data): color surface patches near selected atoms with those atoms' colors [for GRASP surfaces and Volume Viewer/ Multiscale surfaces rather than standard molecular surfaces] -> Demo Editor (Demos): graphical interface for creating demos -> Movie Recorder (Utilities): capture image frames from Chimera and assemble them into a movie file -> Surface Capping (Depiction): cap surfaces where they intersect a clipping plane (giving the illusion of the surface as a solid object rather than a hollow object) -> Surface Color (Volume Data): color surfaces according to volume data or geometry (distance from a point, plane, or axis) -> Electrostatic Surface Coloring (Surface/Binding Analysis): specialization of preceding tool to facilitate coloring with electrostatic volume data; also replaces DelphiViewer -> Surface Zone (Surface/Binding Analysis): restrict GRASP or Multiscale Models surface display to zone around selected atoms -> Values at Atom Positions (Volume Data): map volume data to atom positions; create atom attributes with the values -> 2D Labels (Utilities): create arbitrary text labels and place them in 2D Tool Changes -------------------- -> Benchmark (Utilities): now also benchmarks molecule display performance -> Demos (Demos): new Hormone-Receptor Complex demo -> Lighting (Viewing Controls): new simplified interface available -> MatchMaker (Structure Comparison): can include secondary- structure term in the alignment score and can iterate the fit -> MD Movie (formerly Movie; Utilities): new "md:" prefix for metafiles; add step size option for playback; RMSD map calculation speeded up; can automatically recolor RMSD map for contrast; ability to collect atom occupancy data and display it with Volume Viewer; user-friendly interface to Movie Recorder for generating movie from trajectory -> MultAlign Viewer (Structure Comparison): all-gap positions can be omitted from saved files; all headers available as residue attributes in associated structures; more sophisticated conservation measures available (calculated with AL2CO program); headers can be saved to a file or loaded from a file; structure association info can be saved to a file -> Multiscale Models (Higher-Order Structure): separate surfacing threshold for CA-only chains -> Nucleotides (Depiction): now assigns a pucker value to all sugar atoms (plane/envelope/endo/exo) -> Per-Model Clipping (Depiction): new slab mode to show just a slice of a model -> ViewDock (Surface/Binding Analysis): saves in sessions; H-bond statistics can included in the columns of ligand descriptors (and used for sorting) -> Volume Viewer (Volume Data): major interface reorganization; added support for UHBD electrostatic potential (binary only), gOpenMol, and PROFEC grid formats; support added for non-orthogonal crystal data New Commands ------------------------ -> 2dlabels: command-line version of 2D Labels tool -> movie: command-line version of Movie Recorder tool -> writesel: command-line version of Actions...Write List Command Changes ----------------------------- -> color: can now also color ribbons -> British spellings added for gray, color, and center -> match: added "iterate" keyword to allow pruning bad pairs until worst pair is below a threshold -> matchmaker (mmaker): added keywords corresponding to new MatchMaker tool abilities -> select: new keyword for inverting selections -> write: keywords for restricting to displayed/selected atoms Documentation ---------------------- -> new Attributes tutorial: covers Render by Attribute, Surface Area/ Volume, Attribute Calculator, and advanced command-line usage full release notes are at: http://www.cgl.ucsf.edu/chimera/docs/ relnotes/1.2172.html Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu

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OS X Native
by William Sofer 20 Sep '05

20 Sep '05

Hi, We're using Chimera for educational purposes for a university program aimed at high school teachers and students. I love the program, but am a bit frustrated by the lack of an aqua version for OS X. Do you plan on developing a native version for OS X 10.4? Bill Sofer Professor Dept. Genetics Waksman Institute Rutgers University Piscataway, NJ 08854

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creating a symmetric tetramer from a PDB file for a monomer?
by gtseng＠mail2.vcu.edu 14 Sep '05

14 Sep '05

Dear Chimera creators: Could you please let me know whether it is possible to create a tetramer structure with 4-fold symmetry from a PDB file for a monomer? Specifically, I want to create a structure of a voltage-gated K channel which has 4 monomers surrounding a central pore symmetrically, beginning with the PDB file for a monomer. There is no 'transformation matrix' in the PDB file to allow me to create the tetramer easily. Thank you very much for your help! Gea-Ny Tseng

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Re: [Chimera-users] Re: stereo viewing on Windows
by Kishor Kulawade 12 Sep '05

12 Sep '05

Hello, Thank you very much for your reply. We have the required hardware here. We have NVidia Quadro FX 3400/4400 video card. I am trying to figure out how to start stereo mode on Windows XP machine. Documentation states that append the desired options and inputs to the command in the target field. What command should I type in Target field to start stereo mode. If you can provide any kind of help with that, would be wonderful Thanks >>> Greg Couch <gregc(a)cgl.ucsf.edu> 9/9/2005 4:50 PM >>> For the --stereo option to work you need a graphics card that supports "stereo in a window" (consumer/gaming cards only do full screen stereo) and the associated special glasses that alternate which eye can see the screen at any moment. Those graphics cards are the workstation graphics cards -- the 3DLabs Wildcat series, the ATI FireGL series and the NVidia Quadro series. See <http://www.3dlabs.com/>, <http://www.ati.com/products/workstation.html>, or <http://www.nvidia.com/page/workstation.html> -- stay away from the versions designed for 2D applications and make sure the card you buy has a stereo connector. High-quality glasses (and the emittors that control them) can be purchased from StereoGraphics Corporation, <http://www.stereographics.com/>. Cheaper alternatives exist, but we don't have any experience with them (google for "stereo glasses"). Make sure that the emittor that controls the glasses works with the graphics card you get (there are different connectors out there). Hope this helps, Greg Couch UCSF Computer Graphics Lab gregc(a)cgl.ucsf.edu On Fri, 9 Sep 2005, Virginia B. Pett wrote: > Date: Fri, 9 Sep 2005 16:26:16 -0400 > From: Virginia B. Pett <pett(a)wooster.edu> > To: chimera-users(a)cgl.ucsf.edu > Cc: Kishor Kulawade <kkulawade(a)wooster.edu> > Subject: [Chimera-users] Re: stereo viewing on Windows > > We have windows XP machine in one of our labs. The machine is running > chimera. We want to run chimera in stereo mode on this machine. as per the > documentation, create a shortcut of chimera on the desktop and then append > "--stereo" options in target mode. But target mode does not recognize this. > Which file helps start the stereo mode on windows machine, so that i can put > that file path in target? > > > ________________________________________ > Virginia B. Pett > Professor of Chemistry > Department of Chemistry, The College of Wooster > 943 College Mall, Wooster, OH 44691 > Telephone: 330-263-2114 > Fax: 330-263-2386

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