March 2009 - Chimera-users - RBVI Mailing Lists

chimera help
by Terrance Chiang 11 Mar '09

11 Mar '09

Hi, I've been trying to make an electrostatic potential map for the protein that I'm working on, but there seems to be some error with the file when I try to open it. I was wondering if you could help me with this. The error says: Missing "object 1 class gridpositions counts <l><m><n>" header line I also need help with using the pdb2pqr service that can convert files from pdb into apbs. Perhaps my error lies there. Thanks, Terrance Chiang

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Atoms outside volume
by Tom Goddard 10 Mar '09

10 Mar '09

Hi Tsutomu, I guess you want the atoms outside a given contour level of the volume. There is a Chimera keyboard shortcut "oa" (outside atoms) to select those atoms. If you don't use shortcuts (Tools / General Controls / Keyboard Shortcuts) you can run them as ordinary Chimera commands using the "ac" command: volume #0 level 2.5 select #1 ac oa These 3 commands set the contour level for map #0, select all the atoms in PDB model #1, then run keyboard shortcut oa which changes the selection to just those outside the contour. If you have multiple maps open, the "oa" shortcut is using the highlighted one in the volume dialog. You can write the selected atoms to a file if desired with menu entry Actions / Write List.... If you really want atoms outside the volume bounding box, then just use a threshold less than the smallest data value (range shown in volume dialog). Tom Tsutomu Matsui wrote: > Dear Tom, > > My name is Tsutomu Matsui, a postdoc in Jack Johnson Lab at Scripps > Resaerch Institute. I love Chimera very much. I would like to select > all atoms inside or outside a volume file (density map). Is it possible? > > Thank you very much, > Tsutomu >

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center of the molecule
by Bala subramanian 10 Mar '09

10 Mar '09

Dear Friends, How can i get the x,y,z of the center of the loaded molecule in chimera. While i do box generation generation for DOCK program, i want to tell the script to construct box by considering the x,y,z center of the molecule. Thanks, Bala

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Copy a pdb display configuration to another pdb model
by Tom Goddard 10 Mar '09

10 Mar '09

Hi Xiangan, I've added a new Chimera command "mcopy" to copy colors, display styles, coordinates and other settings from one molecule to another. mcopy #0 #1 will copy the colors, display styles (ribbon, stick, sphere, ...), and visibility (which atoms/residues shown) from molecule #0 to molecule #1. To copy other attributes such as atom coordinates, molecule placement (transform), or labels use the "settings" option: mcopy #0 #1 settings lxp copies just atom/residue labels, atomic coordinates and placement. The recognized settings are: c = color, s = style, v = visibilty, l = labels, x = coords, p = placement, a = all. The default is "csv". This command will be in tonight's Chimera builds. http://www.cgl.ucsf.edu/chimera/alpha-downloads.html Tom Xiangan Liu wrote: > Tom, > I asked you a question in BPS meeting regarding the implementation of > copying a display configuration of a pdb file to anoth pdb with the > same sequences. Did you get chance to implement it into chimera daily > release? If yes, what is the command. If not, can you send me the > corresponding python codes to me? > Thanks, > > Xiangan >

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Atom Replacement
by Warren Menezes 10 Mar '09

10 Mar '09

** High Priority ** Hi! I was wondering if it is possible to replace a Selenium atom in a protein with a Sulfur atom? The reason is because Sulfur has parameters. Thanks! Warren M Chicago

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Re: [Chimera-users] converting a pdb to surface, then to obj
by Tom Goddard 10 Mar '09

10 Mar '09

Hi Dave, Yes, exporting surfaces from Chimera in Wavefront OBJ format does not include colors for multi-color surfaces. You have to export VRML, X3D, Povray, or Renderman formats for that. I know some people export to VRML then convert to OBJ with other software for import into Maya, but I have not seen any case where they carried the Chimera colors into Maya. If you figure out how to do that I'd like to hear about it. Tom Dav Tom wrote: > Daer Thomas Goddard, > > I recently saw your reply to export feature to obj. > > Is it true that there is no current support to export vertex color > (e.g. electronic potential surface color) through obj export format. > Only the vrml and x3d export include vertex color. > > thank you > > Dave. > > "Hi, I am trying to use pdb files to generate surface models (using > multiscale models) to convert to .obj files for use with Maya software. > I keep getting the same error and can't decide if I'm just not using the > command appropriately or if the is something else wrong with the files. > Any ideas?" >

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Re: [Chimera-users] Renaming chain directly in Chimera
by Elaine Meng 10 Mar '09

10 Mar '09

Hi Damien, For a more reliable response, please send mail to chimera-users(a)cgl.ucsf.edu rather than to me directly -- sometimes the others know the answer when I don't, and sometimes I'm away from work. Chimera doesn't provide a way to just choose some set of residues and give them any chain ID you want. It can reassign chain IDs if you are merging models, for example if you had two models that were both chain A, it could combine them into another model with chains A and B. However, I can't think of how that process could be used to do what you want in this situation. I've come across a few PDB-editing web servers, but I don't know which of these might do what you want. You may need to use SPDBV for pre- processing in this case. Here are the web servers in case they are of general interest: <http://www.igs.cnrs-mrs.fr/Caspr2/magicPDB.cgi> <http://dicsoft2.physics.iisc.ernet.in/pdbgoodies/inputpage.html> Best, 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 On Feb 27, 2009, at 9:40 AM, Damien Larivière wrote: > Dear Elaine, > > If a PDB structure contains 2 chains A and B, is it possible to > rename chain B as for example chain A directly in Chimera in order > to get one only chain ? Also, is it possible to rename part of > residues of a chain A (residues 256 to 312 for example) as chain B ? > > I ask this question because I often export low resolution surfaces > (obtained with Multiscale Models tool) in the vrml format or obj > format. However, I often have to color all the model (chains A and > B) in only one color and highlight a set of residues in another color. > > I know that I can do this by selecting the residues of interest, > coloring them by using Color zone, but the result is not exportable > in VRML (problem of vertex color or something like that). To avoid > export problem, it is very simple to rather rename chains and/or > reassign a letter to part of chain, which I do by using > SwissPDBviewer. So, can I do this in Chimera ? > > Thanks for your help > > Damien >

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WriteDMS with cofactors?
by Walter Novak 09 Mar '09

09 Mar '09

Hi All, I seem to have trouble with the dock prep procedure for molecules with cofactors, specifically NADP+. I cannot figure out how to write out the surface of both the protein and cofactor together. I can do this with the standalone DMS program using the "-a" flag. Am I missing something? I am using pdb 1el3 as a test and trying to redock the inhibitor I84 back into the complex. I completed the tutorial using 1abe and this was very valuable in learning how to prep molecules with DOCK. Thanks, Wally Walter R.P. Novak, Ph.D. Postdoctoral Fellow Rosenstiel Basic Medical Research Center Brandeis University 415 South St. MS 029 Waltham, MA 02454-9110 Phone: (781) 736-4944 Fax: (781) 736-2405

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program loading problem
by John Means 09 Mar '09

09 Mar '09

I previously had the latest release version of Chimera running on RedHat. Last week I ran the RedHat updater, and now Chimera will not load. When I run the program executable, the splash screen comes up, saying "Loading Tix" then the splash screen goes away. I've tried removing the Chimera directory and reinstalling the program, to no avail. Any suggestions or assistance would be greatly appreciated. -John Means

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Displaying a dimer from a monomer
by Eric Pettersen 09 Mar '09

09 Mar '09

(extracted from a bug report...) Dear Folks, How do I display a dimer, such as for 6RHN? So far I have been able to call up the monomer only, whereas the structure (and other evidence) shows it to be a dimer. Thanks, Sincerely, John Lowenstein

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Chimera-users March 2009