- Chimera-users - RBVI Mailing Lists

H bonds
by Randy Heiland 27 May '08

27 May '08

I have a naive question - given the following pdb file: ATOM 1 CA ALA 0 1.125 1.534 0.000 0.00 0.00 0 C ATOM 2 C ALA 0 0.000 0.514 0.000 0.00 0.00 0 C ATOM 3 O ALA 0 -1.173 0.853 0.000 0.00 0.00 0 O ATOM 4 N ALA 1 0.394 -0.796 0.000 0.00 0.00 0 N ATOM 5 CA ALA 1 -0.546 -1.905 0.000 0.00 0.00 0 C ATOM 6 H1 ALA 1 1.017 2.171 0.880 0.00 0.00 0 H ATOM 7 H2 ALA 1 1.017 2.171 -0.880 0.00 0.00 0 H ATOM 8 H3 ALA 1 1.381 -0.999 0.000 0.00 0.00 0 H ATOM 9 H4 ALA 1 -1.551 -1.486 0.000 0.00 0.00 0 H ATOM 10 H5 ALA 1 -0.420 -2.528 -0.890 0.00 0.00 0 H ATOM 11 H6 ALA 1 2.123 1.091 0.000 0.00 0.00 0 H ATOM 12 H7 ALA 1 -0.420 -2.528 0.890 0.00 0.00 0 H when I display it in Chimera, there are 3 unbonded hydrogens - why is that and is there a menu item to create/display the bonds? thanks, Randy

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povray problem
by Fabian Gmail 27 May '08

27 May '08

Dear chimera team, I have a recurrent problem with the povray facility for saving high quality figures, in many cases I get a black-white figures like the attached. Is there a way to avoid that ? Thanks a lot in advance, FAbian -- Fabian Glaser, PhD Bioinformatics Knowledge Unit, The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology Haifa 32000, ISRAEL Web: http://bku.technion.ac.il Email: fglaser(a)tx.technion.ac.il Tel: +972-(0)4-8293701 Cel: +972-(0)54-4772396

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Replacing lysine with alanine
by Tom Goddard 23 May '08

23 May '08

Hi Neville, You can replace all lysine residues in a molecule with alanines using the Chimera command swapaa ALA #0:LYS The #0 refers to the molecule id number shown in model panel. Here is further documentation on swapaa. http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/swapaa.html Tom yimnai forlemu wrote: > Hi Tom > I have a quick question about chimera. > Can you perform multi amino acid residue mutation > using chimera. For example lets say you have a protein > of 340 amino acids with about 100 lysine, and you want > all the lysines to become say ALaninis. Is that > possible > Thanks > Neville >

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map 3d pdf
by Tom Goddard 23 May '08

23 May '08

Richard Newman wrote: > Hi Tom > > Does CHIMERA have the ability to export a map format which can be used > by 3D PDF? > > We would like to make the EMDB maps available in this format. > > All the best > Richard Hi Richard, Chimera can export map surfaces in several 3-D file formats Wavefront OBJ, POV-Ray, RenderMan, VRML, or X3D using menu entry File / Export Scene.... The format for objects embedded in 3D PDF is called U3D which Chimera does not export. I used a program called MeshLab to read OBJ format produced by Chimera and write U3D format, then used another program to convert LaTeX to PDF (pdflatex). Here's an example showing EMDB map 1356. It requires Adobe Acrobat Reader 8.0. It will not display on Mac OS 10.4 Preview. http://www.cgl.ucsf.edu/home/goddard/temp/emd_1356.pdf Producing the file was painful and Chimera can't export the surface coloring in OBJ format. I think it would be more interesting for the EM Databank to show 3D models in the web browser like JMol shows PDB models. I don't know if a java applet has been written to do that. Perhaps JMol could do it. Tom

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rotate a helix
by Maurice Ho 23 May '08

23 May '08

Hi there, I would like to rotate a helix at a particular angle. How could I accomplish the following? 1. How to define the central axis of the helix in chimera? 2. How to set a particular angle to rotate? 3. I do this on a helix belonging to a GPCR, with the loops firstly broken for rotation and then perhaps need to rejoin them. How to join them back? 4. After joining, should I just redo energy minimization for the loops concerned? Much thanks!

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displacing atoms following a given vector
by Jean-Didier Maréchal 22 May '08

22 May '08

Dear All, I have been flying through the developer's guide but can't find what I look for, sorry. I have a given molecule and a vector in cartesian coordinates (e.g. a normal mode but not necessarily) indicating a direction of displacement for the different atoms of the molecules. I would like to write a script that displaces the atoms following this vector. I am prettysure that some modules of chimera should allow me to do that, but I can't find which ones. Could you give me a hand on this please? ALl the best JD El jue, 22-05-2008 a las 12:00 -0700, chimera-users-request(a)cgl.ucsf.edu escribió: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Stereo projection (Magali Cottevieille) > 2. Stereo projection (Steven Ludtke) > 3. Re: Stereo projection (Greg Couch) > 4. Re: findhbond/5750 (FindHBond failure) (Eric Pettersen) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 21 May 2008 16:06:07 -0400 > From: Magali Cottevieille <mc3077(a)columbia.edu> > Subject: [Chimera-users] Stereo projection > To: chimera-users(a)cgl.ucsf.edu > Message-ID: <483480AF.9020604(a)columbia.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi, > > Is there any way, with two projectors piloted by two graphic cards, to > send from Chimera the stereo left eye view onto one, and the stereo > right eye view onto the other one ? These two projectors are meant to be > used with filters and special glasses to create a 3D view. > Thanks for your help! > > -- > Magali Cottevieille, Ph.D. > Howard Hughes Medical Institute, > Department of Biochemistry and Molecular Biophysics, > 630 W 168th St, P&S Black Building 2-221 > New York, NY 10032 > > Ph: (+1) 212-305-9521 > Fax: (+1) 212-305-9500 > > Email: mc3077(a)columbia.edu > magali.cottevieille(a)gmail.com > > > > ------------------------------ > > Message: 2 > Date: Wed, 21 May 2008 16:18:26 -0500 > From: Steven Ludtke <sludtke(a)bcm.edu> > Subject: [Chimera-users] Stereo projection > To: chimera-users(a)cgl.ucsf.edu > Cc: mc3077(a)columbia.edu > Message-ID: <0F963AC8-7667-4B76-B8E2-0DC9855E406C(a)bcm.edu> > Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes > > Yes, we have done this before, though I don't remember with absolute > certainty if we > did it with chimera. You don't use 2 video cards normally, but rather > 1 card with 2 > outputs. Also, you will need one of the 'professional' cards where the > driver supports > stereo in a window ie- NVidia Quadro (we didn't try ATI). The NVidea > stereo drivers then > have a mode for this type of stereo, or at least that's my memory, it > was a year or two > ago when we demonstrated this. You need: > > 2 identical projectors which permit geometry correction so their > corners can be exactly aligned > 2 polarizer plates. we got (http://www.3dstereo.com/viewmaster/pj-pfilt-3x3.html > ) for $20 a pair > linear polarizing glasses (from the same site) > Quadro or similar GFX card > > Note that with this type of stereo, you could technically make this > work with any old dual > output 3-D card, but you would have to write the visualization > software so it would open > 2 display windows with slightly different orientations that you could > then manually (or > automatically) position on each of the 2 projectors. > > We did this just as an initial proof of concept, and haven't managed > to get back to it again, > though we keep meaning to, as it is MUCH cheaper than the commercial > solutions. Oh, one warning, > the polarizer plates mentioned above are plastic, and the light energy > put out by your typical > projector is quite substantial. We actually melted one of the > polarizers on our first attempt, > despite using much of it's 3x3 inch surface area. ie - use a low power > projector, or put the > polarizer between thick glass plates or somesuch... > > > From: Magali Cottevieille <mc3077(a)columbia.edu> > > Date: May 21, 2008 3:06:07 PM CDT > > To: chimera-users(a)cgl.ucsf.edu > > Subject: [Chimera-users] Stereo projection > > > > Hi, > > > > Is there any way, with two projectors piloted by two graphic cards, to > > send from Chimera the stereo left eye view onto one, and the stereo > > right eye view onto the other one ? These two projectors are meant > > to be > > used with filters and special glasses to create a 3D view. > > Thanks for your help! > > > > -- > > Magali Cottevieille, Ph.D. > > Howard Hughes Medical Institute, > > Department of Biochemistry and Molecular Biophysics, > > 630 W 168th St, P&S Black Building 2-221 > > New York, NY 10032 > > > > Ph: (+1) 212-305-9521 > > Fax: (+1) 212-305-9500 > > > > Email: mc3077(a)columbia.edu > > magali.cottevieille(a)gmail.com > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > ---------------------------------------------------------------------------- > Steven Ludtke, PhD | Baylor College of Medicine > sludtke(a)bcm.tmc.edu | Associate Professor & Co-Director > stevel(a)alumni.caltech.edu | National Center For Macromolecular > Imaging > V: (713)798-9020 | Dept of Biochemistry and Mol. Biol. > F: (713)798-1625 | > | Those who Do, Are > http://ncmi.bcm.edu/~stevel | The converse also applies > > > > > > ------------------------------ > > Message: 3 > Date: Wed, 21 May 2008 14:25:09 -0700 (PDT) > From: Greg Couch <gregc(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Stereo projection > To: Magali Cottevieille <mc3077(a)columbia.edu> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <Pine.OSF.4.63.0805211409520.1818353(a)guanine.cgl.ucsf.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed > > On Wed, 21 May 2008, Magali Cottevieille wrote: > > > Hi, > > > > Is there any way, with two projectors piloted by two graphic cards, to > > send from Chimera the stereo left eye view onto one, and the stereo > > right eye view onto the other one ? These two projectors are meant to be > > used with filters and special glasses to create a 3D view. > > Thanks for your help! > > Chimera supports stereo using workstation graphics cards, i.e., NVidia > Quadro FX and ATI/AMD FireGL cards. We don't have a recent FireGL card > (and driver), so the rest of this email will be about the NVidia Quadro FX > cards and driver. > > The Quadro FX graphics cards have two video outputs and the driver lets > you display the left eye on one output and the right eye on the other. > The higher end cards have SLI support (on FireGL it's called CrossFire) > which lets you use two matched graphics cards together. It is unclear to > me how or if SLI/CrossFire and stereo work together, but I would expect > them to. > > Greg > > > ------------------------------ > > Message: 4 > Date: Thu, 22 May 2008 10:51:29 -0700 > From: Eric Pettersen <pett(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] findhbond/5750 (FindHBond failure) > To: Tyler Arbour <tyler.arbour(a)gmail.com> > Cc: Chimera BB <chimera-users(a)cgl.ucsf.edu> > Message-ID: <A4A9CFED-F357-4943-AB11-43D644C07DF0(a)cgl.ucsf.edu> > Content-Type: text/plain; charset="us-ascii" > > Hi Tyler, > The problem is that Chimera "knows" the atom types of standard > residues and doesn't try to compute them from scratch. Therefore it > assigns ND1 in HIS a sp2 type, which throws a monkey wrench into the > find-hbond computation as it looks for the planarity of the ND1 and > sees it bonded to nothing! > For what you want to do, you want to get that atom's residue > changed. Do this: > > 1) Control-double click on the ND1 atom > 2) Chose "Modify Atom" from the resulting popup menu. > 3) Change the "Element" to "N"; leave "Geometry" as "tetrahedral" > 4) Change "Bonds" to 3 > 5) In the "Residue Name" section, use the "new residue" option with > "NH3" as the name and chain "het" > 5) Click the Change button > > That should give you what you want. > > --Eric > > Eric Pettersen > UCSF Computer Graphics Lab > http://www.cgl.ucsf.edu > > On May 22, 2008, at 10:25 AM, Tyler Arbour wrote: > > > Wow, I didn't expect a response for this...great! I was actually > > just trying to create a figure representing a computational model > > that I am using. Starting from the crystal structure, I wanted to > > actually change the histidinal N to a simple NH3 molecule. I am > > just trying to get familiar with Chimera--I usually use DS > > Viewerpro for modifying structures, and it doesn't seem like > > Chimera is well-suited to this type of modification. If you have > > any advice on an easy way to make this conversion so that I have a > > nice figure, I'd greatly appreciate it! Thanks. > > > > Tyler > > > > On May 22, 2008, at 11:17 AM, Eric Pettersen wrote: > > > >> Hi Tyler, > >> Your structure seems to have a histidine residue (residue 159 in > >> chain A) that consists solely of an ND1 atom! How did you manage > >> that? > >> > >> --Eric > >> > >> > >> Eric Pettersen > >> UCSF Computer Graphics Lab > >> http://www.cgl.ucsf.edu > >> > >> > > > >

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Re: [Chimera-users] findhbond/5750 (FindHBond failure)
by Eric Pettersen 22 May '08

22 May '08

Hi Tyler, The problem is that Chimera "knows" the atom types of standard residues and doesn't try to compute them from scratch. Therefore it assigns ND1 in HIS a sp2 type, which throws a monkey wrench into the find-hbond computation as it looks for the planarity of the ND1 and sees it bonded to nothing! For what you want to do, you want to get that atom's residue changed. Do this: 1) Control-double click on the ND1 atom 2) Chose "Modify Atom" from the resulting popup menu. 3) Change the "Element" to "N"; leave "Geometry" as "tetrahedral" 4) Change "Bonds" to 3 5) In the "Residue Name" section, use the "new residue" option with "NH3" as the name and chain "het" 5) Click the Change button That should give you what you want. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On May 22, 2008, at 10:25 AM, Tyler Arbour wrote: > Wow, I didn't expect a response for this...great! I was actually > just trying to create a figure representing a computational model > that I am using. Starting from the crystal structure, I wanted to > actually change the histidinal N to a simple NH3 molecule. I am > just trying to get familiar with Chimera--I usually use DS > Viewerpro for modifying structures, and it doesn't seem like > Chimera is well-suited to this type of modification. If you have > any advice on an easy way to make this conversion so that I have a > nice figure, I'd greatly appreciate it! Thanks. > > Tyler > > On May 22, 2008, at 11:17 AM, Eric Pettersen wrote: > >> Hi Tyler, >> Your structure seems to have a histidine residue (residue 159 in >> chain A) that consists solely of an ND1 atom! How did you manage >> that? >> >> --Eric >> >> >> Eric Pettersen >> UCSF Computer Graphics Lab >> http://www.cgl.ucsf.edu >> >> >

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Re: [Chimera-users] building linker peptide
by Elaine Meng 22 May '08

22 May '08

On May 21, 2008, at 1:29 AM, Fabian Glaser wrote: > Another question regarding this issue, I succeded to make a new > bond and minimize it between two chains, A and B, in the same pdb. > But this created apparently a problem with the residue numbering > and Nterm recognition, since when I tried to add an additional > linker to the chimera I created, I got the following error message: > > "No MMTK name for atom "H" in standard residue ALA" > > I suspect that this is related to the fact that I still have two > chains, and Chimera does not identified the new bond, or something > similar. > > Is there a way to automatically rename the newly unified chains? > Any suggetion will be highly appreciated. Hi Fabian, There is no automatic way to change chain ID. Only the ugly manual text-editing way, sorry! I guess that the ATOM part of the file no longer agreed with the SEQRES part of the file. It might work to simply delete that atom, if it looks like it is extra. However, I would probably go back to a PDB file saved after you added all your linker residues and edit it to remove all the lines except the coordinates (the ATOM and HETATM lines), remove the chain IDs, and renumber all the residues. It is necessary to renumber the residues because there may be residues with the same number in the different chains, and now there would be no way to tell them apart (for example, two different residues numbered 10, which used to be residue 10 in A and residue 10 in B). Unfortunately you will lose the ability to use the "familiar" residue numbering within the second chain. I attached a fortran (f77) program to do this editing, but I realize you may not be able to use it depending on your computing environment. If you are on some unix-type computer you would just compile it with something like: f77 renum2.f -o renum Then execute it with renum It would ask for the names of the input and output PDB files and what residue number to start with. Then you would have to do the addh/addcharge/minimization stuff again, sorry. I think it would already have the bond you wanted, however. Maybe someone else can think of a more elegant approach. 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

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Stereo projection
by Magali Cottevieille 21 May '08

21 May '08

Hi, Is there any way, with two projectors piloted by two graphic cards, to send from Chimera the stereo left eye view onto one, and the stereo right eye view onto the other one ? These two projectors are meant to be used with filters and special glasses to create a 3D view. Thanks for your help! -- Magali Cottevieille, Ph.D. Howard Hughes Medical Institute, Department of Biochemistry and Molecular Biophysics, 630 W 168th St, P&S Black Building 2-221 New York, NY 10032 Ph: (+1) 212-305-9521 Fax: (+1) 212-305-9500 Email: mc3077(a)columbia.edu magali.cottevieille(a)gmail.com

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Stereo projection
by Steven Ludtke 21 May '08

21 May '08

Yes, we have done this before, though I don't remember with absolute certainty if we did it with chimera. You don't use 2 video cards normally, but rather 1 card with 2 outputs. Also, you will need one of the 'professional' cards where the driver supports stereo in a window ie- NVidia Quadro (we didn't try ATI). The NVidea stereo drivers then have a mode for this type of stereo, or at least that's my memory, it was a year or two ago when we demonstrated this. You need: 2 identical projectors which permit geometry correction so their corners can be exactly aligned 2 polarizer plates. we got (http://www.3dstereo.com/viewmaster/pj-pfilt-3x3.html ) for $20 a pair linear polarizing glasses (from the same site) Quadro or similar GFX card Note that with this type of stereo, you could technically make this work with any old dual output 3-D card, but you would have to write the visualization software so it would open 2 display windows with slightly different orientations that you could then manually (or automatically) position on each of the 2 projectors. We did this just as an initial proof of concept, and haven't managed to get back to it again, though we keep meaning to, as it is MUCH cheaper than the commercial solutions. Oh, one warning, the polarizer plates mentioned above are plastic, and the light energy put out by your typical projector is quite substantial. We actually melted one of the polarizers on our first attempt, despite using much of it's 3x3 inch surface area. ie - use a low power projector, or put the polarizer between thick glass plates or somesuch... > From: Magali Cottevieille <mc3077(a)columbia.edu> > Date: May 21, 2008 3:06:07 PM CDT > To: chimera-users(a)cgl.ucsf.edu > Subject: [Chimera-users] Stereo projection > > Hi, > > Is there any way, with two projectors piloted by two graphic cards, to > send from Chimera the stereo left eye view onto one, and the stereo > right eye view onto the other one ? These two projectors are meant > to be > used with filters and special glasses to create a 3D view. > Thanks for your help! > > -- > Magali Cottevieille, Ph.D. > Howard Hughes Medical Institute, > Department of Biochemistry and Molecular Biophysics, > 630 W 168th St, P&S Black Building 2-221 > New York, NY 10032 > > Ph: (+1) 212-305-9521 > Fax: (+1) 212-305-9500 > > Email: mc3077(a)columbia.edu > magali.cottevieille(a)gmail.com > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > ---------------------------------------------------------------------------- Steven Ludtke, PhD | Baylor College of Medicine sludtke(a)bcm.tmc.edu | Associate Professor & Co-Director stevel(a)alumni.caltech.edu | National Center For Macromolecular Imaging V: (713)798-9020 | Dept of Biochemistry and Mol. Biol. F: (713)798-1625 | | Those who Do, Are http://ncmi.bcm.edu/~stevel | The converse also applies

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Re: [Chimera-users] Low resolution surface model
by Elaine Meng 21 May '08

21 May '08

On May 20, 2008, at 10:21 PM, Damien Larivière wrote: > Dear Elaine, > Here is what I would like to do with Chimera : > > From Tools/Structure analysis/sequence, it is possible to copy a > portion of the aminoacid sequence of a protein and then to > highlight in an other color this portion of sequence in a high > resolution surface model (Actions / surface / show). > > I would like to highlight a given portion of sequence but in a low > resolution surface model. I tried High-Order Structure / Multiscale > models with no success. > > Thanks for you help and congratulations for the work you perform. > Damien > ------------------------------------------ > Damien Larivière > Fourmentin-Guilbert Scientific Foundation > 2 Av. du Pavé Neuf, 93160 Noisy-le-Grand, France > Phone : + 33 1 43 03 06 20 > Cell phone : +33 6 82 19 81 32 > damien.lariviere(a)fourmentinguilbert.org > Hi Damien, You can color a low-resolution surface for certain residues, but it takes an additional step as compared to coloring the high-resolution surface. Another difference is that it is done by distance cutoff, because it is no longer clear exactly which atom goes with which point on the surface. (1) First create the low-resolution surface. I can think of two different ways: (a) Multiscale Models - click "Make Models" and that will create a separate low-res surface for each chain. In that dialog, if you select "All" chains you can then edit the resolution value for those surfaces. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/multiscale/ framemulti.html (b) command "molmap" - it makes a density map from the atomic coordinates, which you can then display as an isosurface. The Volume Viewer tool is automatically opened to show the density; in that tool, you can drag a bar on the histogram to change the contour level. In this case, all the atoms in the structure are used, and so you would get one "blob" (depending on contour level, though) rather than separate surfaces per chain. Volume Viewer has many additional options including surface smoothing (see Features... Surface and Mesh options). http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/molmap.html http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/volumeviewer/ framevolumeviewer.html (2) Select the residues and perform the coloring. This can be done exactly the same as for the high-resolution surface, and there are many different ways. To select the residues, you can use the Sequence tool (as you described), or the Select menu, or commands; to perform the coloring, you can use Actions...Color or the "color" command. However, the low-res surface will not be colored yet... (3) Use Color Zone (under Tools.... Volume Data) to color the surface to match the atoms you just colored. This just uses a simple distance cutoff and colors parts of the surface to match the closest atoms. After clicking Color, you can just drag the slider to change the distance cutoff. You're welcome! I hope this helps, Elaine P.S. we are working on better integration of different kinds of surfaces, so this procedure may change in the future ----- 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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reporting sigma values for electron density maps
by David Chenoweth 20 May '08

20 May '08

Hi! Can you please let me know if there is a way to report or set the sigma value for an electron density map from a high resolution crystal structure. I am using a ccp4 FWT.map and DELFWT.map file for structures <1.2 angstrom resolution. Can I somehow find the sigma value that corresponds to the Level setting in the Volume viewer? Thanks, Dave Chenoweth ********************************************** David M. Chenoweth California Institute of Technology Division of Chemistry and Chemical Engineering Mail Code: 164-30 1200 California Boulevard, 91125 Pasadena California, USA Phone: 626-395-6074 Email: dchen(a)caltech.edu **********************************************

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saving multiple maps
by odonnell＠chem.fsu.edu 19 May '08

19 May '08

Similar to saving multiple PDB's as a single PDB file, is there a way to save multiple maps (e.g mrc or ccp4) as a single map file. Thanks in advance for anything which could help me out!! -Jason ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.

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building linker peptide
by Fabian Gmail 18 May '08

18 May '08

Dear Chimera experts, I am willing to build a peptide "linker" connecting two different pdb chains, that is to connect two existing pdb chains with a new peptide chain, and if possible minimize it. Is it possible to do that wich chimera? I know the command addaa, but to my best understanding this command it's not able to connect the end of the new peptide with the beginning of the second chain. Any suggestions will be greatly appreciated. Best regards and thanks a lot in advance, Fabian -- Fabian Glaser, PhD Bioinformatics Knowledge Unit, The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology Haifa 32000, ISRAEL Web: http://bku.technion.ac.il Email: fglaser(a)tx.technion.ac.il Tel: +972-(0)4-8293701 Cel: +972-(0)54-4772396

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Action focus
by Thomas Goddard 15 May '08

15 May '08

I made Action / Focus work on selected surfaces. Also I made the none-implies-all rule include surfaces in the "all". So Actions / Color / green will color everything green including surfaces if nothing is selected. I fear this a bit because volume user often have tens of maps and pdb models open and could shoot themselves in the foot pretty easily. These changes were a bit more complicated than expected and may be a buggy. Report anything suspicious or wait until next week when I shake it down a bit more. Tom

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electrostatic potential colored surfaces script
by Miguel Ortiz-Lombardía 15 May '08

15 May '08

Dear all, I wonder if someone has written and would share a script to sequentially read a pdb file, show its molecular surface and color it by the electrostatic potential from an appropriate .dx file. Cheers, Miguel -- http://www.pangea.org/mol/spip.php?rubrique2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Je suis de la mauvaise herbe, Braves gens, braves gens, Je pousse en liberté Dans les jardins mal fréquentés! Georges Brassens

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Help needed
by Bagchi, Angshuman 13 May '08

13 May '08

Hi, I am a student of IUPUI (indiana-University-Purdue University-Indianapolis). I would like to know how chimera can be used to select the amino acid residues of one chain of a protein, which are within a certain distance (say 10A) of another chain of the same protein. For example, the pdb 1o6s has two chains A and B. I would like to find what amino acid residues of A chain of 1o6s are within 10A of B chain of 1o6s. I am eagerly expecting a reply from your end. Thanks Ang

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Drawing a circle or square
by Elaine Meng 12 May '08

12 May '08

Hi Pradeep, Other people have recommended Adobe Illustrator and Inkscape for such purposes: http://www.cgl.ucsf.edu/pipermail/chimera-users/2008-April/002579.html However, you CAN draw a rectangle in the BILD format and read that into Chimera. For example, put the following 7 lines in a text file named square.bild and open it with File... Open: .scale 1.5 .color red .move 0 0 0 .draw 5 0 0 .draw 5 5 0 .draw 0 5 0 .draw 0 0 0 I also attach said file below, for your convenience. You can edit the coordinates, scale, and color. Once you open it in Chimera, it is a separate model, and you can move it independently using the checkboxes below the Command Line or the "Active" checkboxes in the Model Panel. Advantage: since it does exist in 3D, you can place it between the surface and the nucleic acid. Disadvantage: cannot make curves/circles, may be hard to position/orient, cannot control line thickness. The thickness issue may be addressed by instead making the edges cylinders and the corners balls. This can also be done in the simple BILD format, but it is sort of a hack to make a 3D object when you really want a 2D object. BILD format description: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/bild.html 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 On Apr 30, 2008, at 11:57 AM, Pallan, Pradeep S wrote: > Hi Elaine, > I am wondering whether one can draw a circle or a square > to indicate a site/s of a protein? Attached is a tiff file that has a > square and a circle. I want the regions to be pointed out. > > So what I did: > 1) Generated the image in chimera > 2) added a circle and a square in microsoft paint (Doesn't look > good!). > > I was going through the chimera tutorials, but didn't find the > feature. > Any suggestions for adding a circle or square? In my case, the > surface image is at the back, and nucleic acid in the front. > I would like to draw the circle and square and then load the nucleic > acids, so that will look better. In other words the square or > circle in > between > the surface image (at the back) and the nucleic acid (in front). > > If editing the tiff file using Adobe photoshop (instead of MS paint) > it does a better job, thick lines etc, but it leaves patches on the > nucleic > acid. > I appreciate your help. > Thanks, > Pradeep

2 1

measure volume area request
by Tom Goddard 12 May '08

12 May '08

Edward Brignole wrote: > Tom, > > I have a request for display of the measure volume area tool - can it > be moved from "tools" to "features" such that it is displayed in the > volume viewer along with color, voxel size, etc. The problem I have > is that frequently I have 30 or so volumes to open at once and then > need to independently go through them and set density thresholds. > It's really a pain to have to select the volume once in the volume > viewer and then again select the same volume in the measure tool then > go back to the viewer and adjust threshold. After doing this 30 > times, you'll find that most of the effort is spent making sure to > select the same volume in both menus so that the selected volume that > you are adjusting is the same volume being measured. > > Thankfully, I did however find a python script that you emailed a year > ago that I can steal a few lines out of to adjust the thresholds > automatically so that the enclosed surface of each model has the > appropriate volume in A^3. BTW, I really like your hidedust.py as > well, however once I've executed that script adjusting the threshold > in the volume viewer does nothing to the displayed or measured volumes > - I'm using the snapshot from a week or so ago. > > Ed > > Ed Brignole > Asturias Lab, CB227 > The Scripps Research Institute > Hi Ed, I agree it would be helpful to have a measured volume/area panel in the volume dialog. I'll add that to our requested features list. http://www.cgl.ucsf.edu/chimera/plans.html It still needs to be a separate dialog too because it works on surfaces that are not from volume data (e.g. molecular surfaces). The hidedust.py script hides connected components smaller than a specified volume. But the Measure Volume and Area dialog displays values for the entire surface, hidden or not. So those values don't change. Currently there is no provision in the volume/area measurement to exclude the hidden part of the surface. You also say that changing the contour level does not change the displayed surface. As soon as you change the contour level the whole surface is replaced. The hidedust.py script only acts on the surface that is shown at the time you run it, not on future surfaces, so all the dust should come back. You seem to say this is not what happens in your use. I've attached the hidedust.py script to this email in case you are using a different version. Tom # ----------------------------------------------------------------------------- # Hide connected components of a surface with small enclosed volume. # # Tested with Chimera version 1.2500. Will not work with 1.2470 or earlier. # def hide_small_blobs(p, volume): varray, tarray = p.geometry from numpy import ones, intc mask = ones((len(varray),), intc) from _surface import connected_pieces cplist = connected_pieces(tarray) hid = 0 for vi, ti in cplist: ta = tarray.take(ti, axis = 0) from MeasureVolume import enclosed_volume vol, holes = enclosed_volume(varray, ta) if not vol is None and vol < volume: mask.put(vi, 0) hid += 1 p.setTriangleMaskFromVertexMask(mask) print ('Hid %d of %d connected surface components having volume < %.5g' % (hid, len(cplist), volume)) # ----------------------------------------------------------------------------- # Return all surface pieces if none are selected. # def selected_surface_pieces(): import Surface plist = Surface.selected_surface_pieces() if len(plist) > 0: return plist from chimera import openModels from _surface import SurfaceModel plist = [] for m in openModels.list(modelTypes = [SurfaceModel]): plist.extend(m.surfacePieces) return plist # ----------------------------------------------------------------------------- # volume = 100.0 for p in selected_surface_pieces(): hide_small_blobs(p, volume)

1 0

Encoding movie by hand
by Tom Goddard 12 May '08

12 May '08

Anindito Sen wrote: > > Hi Tom > > How can we make a movie (not morphing) out of several still snaps > (.jpg) saved from of many density maps. > using chimera. > > Thanks > qandy > > Dr. Anindito Sen (Ph.D) > Research Associate , Dept. of Biochemistry and Molecular Genetics > University of Virginia > Box 800733 Charlottesville, VA 22908 Hi Qandy, You can create a movie directly from a set of images using the ffmpeg executable included in the Chimera distribution. When you make a movie using Chimera it runs the ffmpeg executable to make the movie file and the options used are printed to the Chimera reply log (Favorites / Reply Log). For example, in the reply log I see ARG_LIST IS ['-r', '25', '-i', '/tmp/chimovie_JgKl-%05d.ppm', '-y', '-f', 'mov', '-b', '2000', '-bufsize', '200', '/Users/goddard/chimera_movie.mov'] Movie saved to /Users/goddard/chimera_movie.mov so the ffmpeg command used was: ffmpeg -r 25 -i /tmp/chimovie_JgK1-%05d.ppm -y -f mov -b 2000 -bufsize 200 You could run a similar command from a shell to encode a movie outside of Chimera. The files are specified by the "-i" option. In the example they are ppm format but jpg will work too. The %05d means that the file names ended in a 5-digit number with leading zeros (e.g. chimovie_JgK1-00000.ppm, chimovie_JgK1-00001.ppm, ...). The -r option indicates frame rate (25 frames per second). The -f option is output format (mov = quicktime). The -b option is bit rate (Kbits/sec) and controls output quality. The -y option means to overwrite the output file if it already exists. For complete ffmpeg options see online docs: http://ffmpeg.mplayerhq.hu/ffmpeg-doc.html The Chimera copy of ffmpeg is in the distribution in chimera/bin (or on Mac in Chimera.app/Contents/Resources/bin). Tom

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Program won't open
by Abigail Lambert 12 May '08

12 May '08

Hello - I'm using a MacBook Pro, OS X (10.4.11), and I had been successfully using Chimera for a while. Then all of sudden, the program will no longer open. The Chimera icon blinks once in the taskbar, and then it disappears and the program does NOT open. I tried uninstalling and re-installing, but this does not help. Any suggestions? Thanks! - Abbie -

2 1

Renaming chains in a PDB file with two chains
by Harinathachari Bahudhanapati 10 May '08

10 May '08

Hi Elaine, Thanks for all the answers you give to our questions. They are very helpful as I learn more everyday. I have a question. Is there anyway to rename a chain in a PDB file through the GUI? I have a few PATCHDOCK generated PDB files with two different chains named under Chain 'A' as #0.1 and #0.2. When I try to get the list of hydrogen bonds between these two chains, the chain name 'A' appears for all of the h-bonding pairs. So, I want to have them named Chain A and Chain B for easier analysis than scratching my head figuring out which h-bond pair is between the chains or with in the chain. I am attaching the pdb file. Please help me. (I thought of renaming the chains in the PDB file going through the PDB header (text file) and manually changing the name. But I am not a expert if anything goes wrong.) Sincerely Hari

2 2

Dashed H-bond
by Ibrahim Moustafa 09 May '08

09 May '08

Dear Chimera Team, Few weeks ago I asked about how to make H-bonds with dashed line style, I got your great help in that. So, I can make the H-bond with the color and style I want; however, when saving the image (with POV true) I got the H-bond appeared with the new chosen color but not as dashed line shown in the display. But, if I save the image with POVray option false, I got the same style shown in the display (new color and dashed line). The question is why saving the image using ³POV true² does not give the image as it appears in the display? Again, it accepts the new color but not the dashed style. Thanks for your great help, Ibrahim -- Ibrahim M. Moustafa, Ph.D. Biochemistry and Molecular Biology Dept. 201 Althouse Lab., University Park, Pennsylvania State University PA 16802 Tel. (814) 863-8703 Fax (814) 865-7927

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Number of voxels?
by Kolodziej, Steven J 09 May '08

09 May '08

I was wondering if anyone knows how to tell how many voxels within a bounding box can be assigned to protein signal instead of "empty space" at any given contour/density level? Thanks, Steve Kolodziej

2 1

saving a stereo image
by Elaine Meng 09 May '08

09 May '08

On May 9, 2008, at 9:04 AM, Pallan, Pradeep S wrote: > > Hi Elaine, > I am trying to save a generate a stereo image by following the > instructions: > http://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/tutorials/ > frameimages.html > > I captured left eye and right eye images separately, pasted > them side by side ~65 mm apart, and I see this do not appear as > stereo. Any comments and instructions? I can send you the image > if you want to take a look at it. > > Thank you very much, > Pradeep Pallan Hi Pradeep, I think you are looking at old documentation. I don't think the current documentation says anything about saving separate images for left eye and right eye. This is the current page: http://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/ print.html#stereo Here is the blurb from that page, but it is probably better to go to the URL because there are helpful hyperlinks: Stereo. Wall-eye, cross-eye, and red-cyan stereo images can be saved by changing the graphics window to the corresponding camera mode with the Camera tool (or the command stereo) and using the "same as screen" Image camera mode in the Save Image dialog. Another way to save cross-eye stereo images is with the "stereo pair" Image camera mode; in that case, it does not matter what camera mode is being used in the graphics window, but the resulting image will be twice as wide as the specified size. Those approaches should work, assuming you also have a recent version of Chimera! (last production release Nov 2007 or newer) 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

1 0

Selected residues already shown on the screen
by Ibrahim Moustafa 08 May '08

08 May '08

Dear Chimera team, How to include residues previously selected and shown on the screen with a new selection? For example, I did a selection for few residues and displayed them on the screen; then removed the selection. I wanted to run hbond on those residues already on display. How to do that? Thanks, Ibrahim -- Ibrahim M. Moustafa, Ph.D. Biochemistry and Molecular Biology Dept. 201 Althouse Lab., University Park, Pennsylvania State University PA 16802 Tel. (814) 863-8703 Fax (814) 865-7927

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MemoryError restoring session
by Eric Pettersen 07 May '08

07 May '08

Christian Rickert wrote: > At the university, I saved a huge project of mine containing a > density map and multiple (!) rigid-body fitted pdbs. > Although this system is a 32-bit Kubuntu 8.04 only (4 Gig of RAM > installed), I observed the same problems with my 64-bit SUSE 10.3 > (4 Gig of RAM installed as well) at work. > > Creating this project took me two days in total, so I really would > appreciate any suggestions from you ... Hi Christian, It's possible that your shell is imposing a limit on memory use by a single process. Before starting Chimera, remove the memory limit of your shell by typing: csh-type shell: unlimit sh-type shell: ulimit -v unlimited Let me know if this helps or not. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

how to use hbonds spec
by Miguel Ortiz-Lombardía 07 May '08

07 May '08

Hello, I'm trying to follow hydrogen bonds in a trajectory from amber. To do so, I would like to run a 'per frame' script with something like: hbonds spec :100 selRestrict cross relax false However, this fails because apparently no atoms are selected. This fails as well: hbonds spec #0:100 selRestrict cross relax false I can only see the hydrogen bonds if insert a select :100 before the hbonds command. I wouldn't like to see the green 'aura' of the selection, that's why I would like to make the selection within the hbonds command. I'm probably missing something, but cannot figure out what. Thank you! Miguel -- http://www.pangea.org/mol/spip.php?rubrique2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Je suis de la mauvaise herbe, Braves gens, braves gens, Je pousse en liberté Dans les jardins mal fréquentés! Georges Brassens

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Tile structure request
by Eduardo Sanz-Garcia 06 May '08

06 May '08

I noticed that the tile structure option arranges the models logically when there are 5 or less models opened. When there are 6 or more, the arrangement is a little bit chaotic, the models are not placed sequentially. Could this option be improved so the sequence is more logical? Thank you very much. Chimera is great!! PS: I am used to work with EM models, I don't know if the previously described behaviour also applies to atomic coordinates models.

2 1

solvent-accessible surface area
by Elaine Meng 06 May '08

06 May '08

Dear Jose, Prof. Ferrin forwarded your question to me. Our program Chimera, the successor to MidasPlus, can calculate the solvent-accessible surface area. It is available for download for Windows, Mac OSX, Linux and other platforms. The features I will mention are relatively new, so you would need to get a recent version such as the May 1 snapshot: http://www.cgl.ucsf.edu/chimera/download.html#snapshots You would first load the structure in Chimera (File... Open for a local file, File... Fetch by ID to get it directly from the PDB). Then there are a couple of different approaches you could take. (1) simply show a molecular surface in Chimera (Actions... Surface... show) or command "surface". The total will be reported in the Reply Log (under Favorites in the menu). You can use the solvent- accessible value or solvent-excluded as you prefer. The difference is explained here: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/ representation.html#surfaces Besides the total, the values per atom and per residue are assigned as "attributes" named areaSAS and areaSES for solvent-accessible and solvent-excluded, respectively. You can see a histogram of the values by opening "Render by Attribute" (under Tools... Depiction), and you can write out the values to a file by choosing File... Save Attributes from that dialog's menu. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/render/ render.html#render The Render dialog can be set to show the values for "atoms" or "residues" (simply the sum over the atoms in each residue). What it writes out are the atom (or residue) specifiers and the value for each, not a grid. (2) instead of doing the calculation in Chimera, you can send the coordinates to a web server with the tool "Area/Volume from Web" (under Tools... Surface/Binding Analysis). There are various options for what you want to calculate. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/surfvol/ surfvol.html Again you get the values assigned as attributes (but this time atoms only) and can view and save them in the same way as described for #1 above. The help links above are part of the User's Guide, which is also accessible from the Help menu of Chimera, once you have downloaded it (Help... User's Guide, Search Documentation, Tutorials). If you still have trouble you can send questions to chimera-users(a)cgl.ucsf.edu 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 On May 5, 2008, at 4:52 PM, Tom Ferrin wrote: > ------- Forwarded Message > > Date: Wed, 30 Apr 2008 17:20:27 -0400 > From: Jose Gascon <jose.gascon(a)uconn.edu> > To: tef(a)cgl.ucsf.edu > Subject: midasplus > > Dear Prof. Ferrin > > I am an Assistant Professor in the Chemistry Department at UConn, I am > interested in calculating the solvent accessible area of a protein. I > looked up on the internet and found that the program midasplus is > suppose to do that. The links seem to be outdated and I was not been > able to find the program. I assume that midasplus has probably evolved > to other programs such as chimera. I understand that you were involved > in the development of this program. > > At the end, given a pdb input file, I am just interested in > obtaining a > grid of x,y,z coordinates representing the SAS. > Do you know if there is such a program? Is DMS, from midasplus, still > available somewhere? > > Thanks for your help. > > Sincerely, > > Jose A. Gascon > > > -- > Jose A. Gascon - Assistant Professor > 55 North Eagleville Rd. > Department of Chemistry > University of Connecticut - (860) 486-0591 > Storrs, CT 06269 > http://gascon.chem.uconn.edu > > ------- End of Forwarded Message >

3 2

movie trajectory
by Jean-Paul Armache 05 May '08

05 May '08

Hi Elaine, Eric, Thanks for the answer - I know the webpage for the movies, but it will be helpful to use the savepos command. I will let you know whether this produces the desired effect or further help will be needed. Best regards, Jean-Paul

1 0

movie trajectory
by Jean-Paul Armache 05 May '08

05 May '08

hi all, i have a small question. would any of you know a way to set up a specific trajectory for a camera to move around the molecule? i know you can rotate the whole molecule, but the question is more related to similarity to 3ds max or maya - if you could set up a specific way the camera moves around the molecule (rotation, movement at specific point, zoom, stop, restart, further movement etc) ? maybe the question is trivial, however i haven't found a way to do it (an easy way - you can do quite a huge script with small movements - one step at a time). my question is more about path drawing and setting stop points. regards, jean-paul

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Re: [Chimera-users] transparent surfaces (fwd)
by Greg Couch 05 May '08

05 May '08

Just so everyone on the list knows. Extrapolating from what Charles said, the error was probably that MegaPOV wasn't able to include the transforms.inc file because MegaPOV wasn't configured properly to include the POV-Ray library files. And on Mac OS X, Linux, and other UNIX systems, to use the CHIMERA/bin/povray.exe program outside of chimera, you need to setup the shared library path to include CHIMERA/lib. Chimera does that setup automatically for many of the programs in CHIMERA/bin, so we should probably fix it for povray as well, but if you're going to use your own POV-Ray anyway, like the multi-threaded 3.7 beta release, then that is not an issue. - Greg ---------- Forwarded message ---------- I figured it out. In MegaPOV you need to set the library path for the render, also POVray 3.6 will not work as a standalone application in Mac OS 10.4 and higher. Charles On May 5, 2008, at 2:15 PM, Greg Couch wrote: > On Thu, 1 May 2008, Charles Midgett wrote: > >> I want to make a transparent surface in volume viewer that can be >> drawn in POVray. It appears the *.pov and *.ini files produced by >> Chimera cannot be read by other POVray renders. Is there some work >> around that will allow me to ray trace a transparent surface >> displayed by the volume viewer? >> >> Charles > > That is news to us. The chimera povray output was only tested with the > POV-Ray 3.6.1 renderer that comes with chimera. Please submit a bug report > using chimera's Help / Report a Bug dialog and include the name and version > number of the other POV-ray renderers, as well as the error message you get. > > Thank you, > > Greg Couch > UCSF Computer Graphics Lab

1 0

Consistency of surface color
by Bui Khanh Huy 05 May '08

05 May '08

Hi all, I have a problem with color consistency on Chimera. The surface color of my model from my Windows server is different than that from my linux server. Even when I connect from home to the linux server, the color render is also different from those two above. I use the same session for all of them but the color comes out quite different on different machines. Is there anyway to avoid this inconsistency? Regards, Huy

2 1

transparent surfaces
by Charles Midgett 05 May '08

05 May '08

I want to make a transparent surface in volume viewer that can be drawn in POVray. It appears the *.pov and *.ini files produced by Chimera cannot be read by other POVray renders. Is there some work around that will allow me to ray trace a transparent surface displayed by the volume viewer? Charles

2 1

areaSAS_areaSES
by De Nicola, Gian 05 May '08

05 May '08

To whom it may concern I would like to calculate the areaSAS and areasSES using Chimera.This is what I do Load the structure tools Surface Binding Analysis area/volume from web I choose the type of surface I want. Click apply then Ok As an output I get " unexpected output from struc tools server" . What am I doing wrong? Regards Gian

2 1

surfaces, electrostatic coloring
by Elaine Meng 03 May '08

03 May '08

On May 2, 2008, at 8:04 PM, James Fethiere wrote: > > Another wquestion. I managed to display separate surfaces for 2 > chains in a single model using the surfcat command you've > recommended last time. Is this command accessible through the menu? There is no menu equivalent to "surfcat," sorry. > > However, I can't color each surface separately according to > electrostatics. I know that chimera does not calculate > electrostatics. What I tried is to go to tools/surface binding/ > electrostatic surface coloring, set the palette to radius and set > the full range. What I get when I color is a gradation from red to > blue with no atom type discrimination. When you choose "radius" the coloring is by distance from a point, not electrostatics.. To actually color by electrostatics, you would have to open an electrostatic potential map and then choose it from that menu (the one with "radius" in it). Also, your two surfaces would be two separate entries in the menu listing the surfaces. You would have to choose one, color, and then choose the other, color again. Perhaps it is misleading to call this tool "Electrostatic Surface Coloring" when it is really identical to the "Surface Color" tool: it includes options to color by distance from a point, axis, or plane. The radial coloring is used (for example) to color a virus capsid by the distance from its center to highlight the contours of its surface; see the figure in the man page: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/surfcolor/ surfcolor.html Another possibly confusing thing is that in older versions of Chimera, after you use Surface Color, it can be tricky to change the color of the surfaces. In current versions (recent daily builds), you should just be able to color the surface with the menu (Actions... Color) or commands (color, rangecolor) regardless of whether this tool had been used. > So I go to the attributes of this map in the model panel, and color > source atoms. Great, I get red for acidic and blue for basics. > Now for the other chain, it doesn't work. At the color source atoms > step, the whole surface takes one single color. The other thing is > that in the model panel I do not have the small color icon for the > two maps!! Is there a better way to do this? The two surfaces would again be listed separately in the Model Panel, and have their own separate attributes dialogs. I don't know what you mean by "doesn't work." Did you try to use the menu or commands to color the surface? Also, I don't know what other things you did in the session, but the red and blue you were seeing were probably just the element colors: surfaces of oxygen atoms (red) and nitrogen atoms (blue). Maybe you had colored the atoms of one chain and not the other. In any case, you could proceed to color the surfaces with the menu and/or commands as mentioned above. If you don't have an electrostatic potential map and don't want to color by distance from a point, axis, or plane, there is no reason to use Surface Color. For example, to show the element colors on the surface for the two chains in 2zcp: open 2zcp surfcat one :.a & protein surfcat two :.b & protein surf one surf two col byatom (or "col byhet" to not change carbon color) Or, instead of using the atomic element colors, you could color :asp,glu residues red and :his,arg,lys residues blue. > > Can you also tell me how to make the surfaces smoother. Whatever > vertex density I give, I see pretty rough edges and it's not very > nice. The vertex density is the only way I know of for making the surface smoother. I am surprised it is not doing that in your case - it definitely works in the molecular surfaces I have tried: 5.0 is a lot better, 10.0 even better. Did you press return? The main drawback I ran into is that it can take a long time to calculate, rotate, etc. Maybe increasing the probe radius would improve your surface's appearance. I hope this helps, Elaine

1 0

Sec structure loss
by James Fethiere 02 May '08

02 May '08

Hi, I'm seing something strange with secondary structure assignments in peptides. Two examples: PDB 1axc has a peptide bound to PCNA with beta strand interactions and chimera doesn't pick it up as a strand. In the other example, 1rxz, it picks up the strand in a similar peptide but the strand disappear when I run matchmaker with 1ul1 (which also has a strand at the c-terminus that is not picked up. Is there any explanation? Are the criteria for secondary structure assignments to strict? One more thing that may have been asked already!! how does one keeps the NH and CO of the peptide bond displayed in the ribbons view? Thanks James

2 1

automated rebuilding of side chains?
by Ian Yarbrough 02 May '08

02 May '08

Hi, A model that I am working with has several missing or partial side chains, and I'm dealing with about 80 subunits of this protein (organized into 3 chains). I am trying to repair these, but don't want to go through the task of finding every broken chain. Is there a way to get chimera to locate the broken ones and repair them all? I've seen the dock prep feature, but don't want to change them all to alanines. Thanks for you help. Ian Yarbrough Texas A&M University

2 1

adding metal ions
by Carlo Zambonelli 01 May '08

01 May '08

I have a pdb file with the coordinates of an apo-enzyme. I know Fe3+ and Zn2+ are essential for catalysis; I also know some of the residues involved in coordination of Fe3+ and Zn2+. Can I position 2 ions in the structure so that they are correctly oriented relative to the coordinating residues? My ultimate goal is to create a PDF file containing also the metal ions. Thanks, Carlo

2 1

adding metal ions
by Carlo Zambonelli 01 May '08

01 May '08

I have a pdb file with the coordinates of an apo-enzyme. I know Fe3+ and Zn2+ are essential for catalysis; I also know some of the residues involved in coordination of Fe3+ and Zn2+. Can I position 2 ions in the structure so that they are correctly oriented relative to the coordinating residues? My ultimate goal is to create a PDF file containing also the metal ions. Thanks, Carlo

1 0

Moving an ensemble of molecules together
by Thomas Goddard 01 May '08

01 May '08

Hi Miguel, If you have two molecules each surrounded by additional molecule copies that make crystal contacts you can align the two crystal lattices as follows. Align the two original molecules (e.g. using Match Maker dialog or match command). Then choose all copies of the first molecule in Model Panel and use the Transform As button. You'll be asked to choose the molecule to transform these as, so choose the aligned molecule. That will bring all the crystal contact molecules surrounding the aligned molecule into correct locations around the aligned molecule. This method assumes you have saved the crystal copies to a PDB file and have opened that file. If you simply use the new crystal contacts option to make the molecule copies then the Transform As will move all those copies to the exact same position as the original molecule -- not what you want. This is because the crystal contacts tool is placing the surrounding molecules by adjusting their transformation matrices rather than changing their atom coordinates. If you save all copies to a PDB file and read it back in then the atom coordinates of the copies will be adjusted and all of the molecules will have the same transformation matrix and the above alignment procedure will work. Tom Miguel Ortiz-Lombardía wrote: > Hi again! > > I had tried this, yes. But the problem is that when I want to compare > crystal packings the procedure is: > > 1. Generate the two ensembles around "central" molecules > 2. Superpose the "central" molecule (submodel if saved as you say) of > the first ensemble to the "central" molecule of the second one > > Doing it this way only the central submodel of the first ensemble moves, > not the whole ensemble, as I wish... A single molecule with various > chains would move as a whole, as I want. I see the 62 chains limitation, > but normally we don't have such enormous amount of molecules contacting > an asymmetric unit (of course, with viruses may be different). So, it > would be nice (to me, I don't know how generally) to have a way to > transform an ensemble of models into an ensemble of chains. > > Thank you for your help! > > > Miguel > > 2008/4/30 Tom Goddard <goddard(a)cgl.ucsf.edu <mailto:goddard@cgl.ucsf.edu>>: > > Hi Miguel, > > You mentioned that you would like to be able to save the crystal > contact asym units in a single PDB file as separate chains. Why not > save them as multiple models in a single PDB file? You can do this > currently with the Chimera menu entry File / Save PDB.... Making > separate chains requires making new chain names and since only one > letter names are allowed in PDB format this is limited to about 62 > chains (a-z, A-Z, 0-9). > > Tom > > > > > -- > http://www.pangea.org/mol/spip.php?rubrique2 > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Je suis de la mauvaise herbe, > Braves gens, braves gens, > Je pousse en liberté > Dans les jardins mal fréquentés! > Georges Brassens

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pretty nice article on PDB website about Chimera
by Eric Pettersen 30 Apr '08

30 Apr '08

http://www.rcsb.org/pdb/general_information/news_publications/ newsletters/2008q1/education_corner.html

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Initial window size
by Bernard Heymann 30 Apr '08

30 Apr '08

Where is the initial graphics window size set? I did not see any preference for that. I would like to change that to have Chimera open with a bigger window. Thanks Bernard Heymann Rm 1515, 50 South Dr, NIH, Bethesda, 20892-8025 Tel 301-451-8241, Fax 301-480-7629

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Can I re-save the mol2 file of compounds sorted by grid score?
by �� 29 Apr '08

29 Apr '08

Hi there, I'm a novice in Chimera. I have done the ViewDock tutorial, but now I have a question. I know, in the ViewDock, the listing can be sorted by any column(e.g. Grid Score). And I expect to know if I could re-save the mol2 file of the compounds sorted by grid score. Any answer would be appreciated! Best regards, Yolanda Guo Northeast Normal University --------------------------------- Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now.

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Calling Chimera from another program
by Tom Goddard 29 Apr '08

29 Apr '08

Hi Brian, I talked to Niels Volkmann on Friday about how PyCoan can use Chimera for displaying maps. There are two existing ways for programs to communicate with Chimera. Here are some info about those. Since PyCoan uses Python it would be possible for it to run under the same Python interpreter as Chimera. Current Chimera daily builds use a standard Python 2.5 distribution with a bunch of additional modules (numpy, pil, pytables, ...) included. Although this approach gives the most power for passing data between PyCoan and Chimera, it requires the two programs to use exactly the same versions of third party Python modules and that can cause problems. Also it allows unlimited access to Chimera internals and use of that functionality would likely make PyCoan/Chimera communication break as Chimera code evolves. There are two ways to communicate with Chimera from a separate process. One involves sending Chimera commands (e.g. "open mymap.mrc") to Chimera's stdin. You have to start Chimera with the following option to get it to read stdin "chimera --start ReadStdin". The other method involves sending Python code to Chimera using a socket. The second approach works by running "chimera --send somecode.py" which will connect to an existing Chimera on the local machine or start one if none is running. Both methods require Chimera and the controlling process to run on the same machine. The second method does not require that limitation but we impose it because there is no authentication method -- so if you allow remote connections, anyone could run arbitrary Python code on your machine (unlikely to be abused, but we're not going to distribute that capability). The first approach is limited to Chimera commands and many Chimera capabilities available in the graphical user interface have no equivalent command. All the capabilities are available if Python code is used. Sending Chimera commands returns the text output of the command although this rarely contains useful information. Sending Python code with "chimera --send xxx.py" returns nothing. So the communication is essentially uni-directional. The advantage of these communication methods over just start Chimera with a Python script as an argument is that you can maintain a connection to a single instance of Chimera and update the visualization as needed. Both the stdin and socket methods need map data to be written to a separate file if you want to open that. Niels was interested in avoiding the use of temporary files and suggested using shared memory. Python has some shared memory support but I recommend against that. The performance is unlikely to be dramatically better. If you write a temporary file the operating system is going to cache it in memory rather than writing it to disk and Chimera will then read it from memory. If you delete the temporary file soon it may never be written to disk. You could force this behavior using shared memory but that is just a more complex way to achieve the same optimization that the operating system is already providing. In any case I would not pursue that until you test the performance of using files. I've attached an example Python script that starts Chimera and sends commands to open a volume and set its contour level and color. I tested it with a Chimera daily build (1.2502). I recommend using the daily builds instead of the November 2007 production release since many volume data improvements have been made. Here is Chimera documentation on the ReadStdin and "--send" communication methods. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/readstdin/readstdi… http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/options.html Tom # ----------------------------------------------------------------------------- # Example program that sends commands to Chimera. # class Chimera_IO: def __init__(self): args = ['chimera', '--start', 'ReadStdin'] self.prog = run_program(args) def send_command(self, command): p = self.prog p.stdin.write(command + '\n') p.stdin.flush() # Collect output. lines = [] while True: line = p.stdout.readline() if line == '' or line == 'END\n': break lines.append(line) output = ''.join(lines) return output # ----------------------------------------------------------------------------- # def run_program(args): # Hide console window on Windows. import sys if sys.platform == 'win32': from subprocess import STARTUPINFO, STARTF_USESHOWWINDOW spinfo = STARTUPINFO() spinfo.dwFlags |= STARTF_USESHOWWINDOW else: spinfo = None from subprocess import Popen, PIPE try: p = Popen(args, stdin = PIPE, stdout = PIPE, startupinfo = spinfo) except: print 'Starting "%s" failed.\n' % ' '.join(args) return None return p # ----------------------------------------------------------------------------- # c = Chimera_IO() print c.send_command('open 0 /tmp/sfv.mrc') print c.send_command('volume #0 level 2500 color tan')

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crystal contacts to show molecules
by Miguel Ortiz-Lombardía 28 Apr '08

28 Apr '08

Dear all, Would it be possible to modify the code of the Crystal Contact tool so it can produce, as an option, the molecules that are in contact with the model as full atom models instead of spheres? I would be happy to do so, but then I would appreciate if you can point me to the relevant code in chimera to do so. Thank you! Miguel -- http://www.pangea.org/mol/spip.php?rubrique2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Je suis de la mauvaise herbe, Braves gens, braves gens, Je pousse en liberté Dans les jardins mal fréquentés! Georges Brassens

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post-processing of Chimera images
by Jonathan Hilmer 28 Apr '08

28 Apr '08

Francesco: Especially since you're preparing images for publication, I would recommend you use software such as Inkscape (a excellent free alternative to Adobe Illustrator) to handle the composition of figures. It's a vector-based program that's much better suited to handling geometric shapes as compared to a raster program like Photoshop or Gimp. The final post in the following discussion has a good overview with screenshots showing how Inkscape can be used: http://inkscape-forum.andreas-s.net/topic/146897 Here are some of the screenshots: http://jo.irisson.free.fr/dropbox/inkscape/poster_inkscape_style2.png http://jo.irisson.free.fr/dropbox/inkscape/poster_inkscape_outline.png I've got an example figure that you can see that uses some of the basic features with images, shapes, figures, and text: ftp://guest:@bothnerlab01.chemistry.montana.edu/inkscape_example.zip The best part of using Inkscape is that it's totally resolution-independent, so you can export graphics for publication at whatever resolution or format is required. There are only two disadvantages to Inkscape that I have found so far. First, the PDF export option works fine but treats text as shapes, so the resulting files are huge if there is substantial amounts of text: ~500MB for a poster with about 50% text. Second, it doesn't embed images within the saved files the way Powerpoint does: it just saves links in the manner of OpenOffice. I rather prefer that behavior, but you have to be prepared for it if you're moving files around. Regardless, once you give it a try you'll never go back to using Powerpoint or Photoshop for making figures or posters. Jonathan On Mon, Apr 28, 2008 at 1:00 PM, <chimera-users-request(a)cgl.ucsf.edu> wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Re: Numbering the amino acid sequence (Jeff Speir) > 2. Re: Chimera - Matchmaker tool (Elaine Meng) > 3. Re: Numbering the amino acid sequence (Eric Pettersen) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 28 Apr 2008 09:07:02 -0700 > From: Jeff Speir <speir(a)scripps.edu> > Subject: Re: [Chimera-users] Numbering the amino acid sequence > To: chiendarret(a)yahoo.com > Cc: chimera <chimera-users(a)cgl.ucsf.edu> > Message-ID: <B2AD9487-6EEF-4AC4-8060-51788F8E86B2(a)scripps.edu> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > Outside of Chimera, there are several ways to do this in image > editing programs (Gimp, Photoshop, etc.). Use layers and: 1) draw > arrows; or 2) place the number on top of a box just big enough to fit > the text (opaque to semi-transparent); or 3) use effects on the text, > such as adding an outer glow effect in Photoshop, which adds a halo > around the text so that its outline stands out from the image, making > it readable. > > I would advise not going crazy with colors, this just adds to the > complexity of the image. > > Cheers, > > Jeff > > > > On Apr 27, 2008, at 10:49 AM, Francesco Pietra wrote: > > > A referee is asking me to number the amino acid sequence involved > > in docking a ligand with a protein. Not satisfied by having a side > > table with a guideline. > > > > Is it possible to add that numbering in a least-intruding way? The > > figure exported in standard graphic formats from Chimera is already > > extremely crowded. Therefore, is any possibility of adding the > > numbering outside the protein with some kind of pointers? I can't > > do with colors alone: I already used different colors for different > > helices. > > > > Thanks > > francesco pietra

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Numbering the amino acid sequence
by Francesco Pietra 28 Apr '08

28 Apr '08

A referee is asking me to number the amino acid sequence involved in docking a ligand with a protein. Not satisfied by having a side table with a guideline. Is it possible to add that numbering in a least-intruding way? The figure exported in standard graphic formats from Chimera is already extremely crowded. Therefore, is any possibility of adding the numbering outside the protein with some kind of pointers? I can't do with colors alone: I already used different colors for different helices. Thanks francesco pietra ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ

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Re: [Chimera-users] Chimera - Matchmaker tool
by Elaine Meng 28 Apr '08

28 Apr '08

On Apr 27, 2008, at 10:16 AM, Sujata wrote: > Hi, > I am using Chimera for awhile now to analysis modeled structures > and I love it, way better for visualizing than a lot of other > softwares and very user freindly. > I do have a question about Matchmaker- is there a way that I can > get the total number of atom-pairs in the 'matchlist' it generates > in Matchmaker? Or in other words, I want to know the final > percentage of atom-pairs that Chimera gives me after pruning the > long atom pairs that do not exceed 2 Angstroms to compute the RMSD. > > Thank you very much. > Sujata Sovani > Hi Sujata, Thanks, tell your friends! 8-) The final match RMSD and number of alpha-carbon pairs are reported in the Reply Log (under Favorites). They are also shown in the status line at the bottom of the Chimera window, but only temporarily. If you also show the sequence alignment from MatchMaker, these residue pairs used in the final fit iteration are shown in boxes with orange- red outline and light orange interior. I am not sure which percentage you wanted; one possibility is to divide by the total number of residues in a structure. You can also find out how many pairs were pruned by doing another match with the same parameters except without iteration. That does not change the sequence alignment, only the fitting. If you already showed the sequence alignment from matchmaker, you wouldn't have to rerun matchmaker, only choose Structure... Match from the sequence alignment window and apply it with all its options turned off. 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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Independent model rotation
by Eduardo Sanz Garcia 26 Apr '08

26 Apr '08

I have a little request (I don't know if it would be feasible). I always work with several models at the same time. I would like to set the the default center of rotation as "independent". It seems that the "Save" button in the following panel (attached image) should do it, but it is not. Is there a way to implement this option? Thank you very much.

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questions on find hbond, find clashes/contact
by Harinathachari Bahudhanapati 25 Apr '08

25 Apr '08

Dear chimera support, I am a huge fan of chimera and I have so say I spend a lot of time on chimera these days, as a part of writing for my dissertation. I have a few questions and I sincerely you to request to help me out. 1. About findHbond: I never seem to get this one right. I model Enzyme-inhibitor complexes on patchdock. The inhibitor templates are either pdbs from rcsb or modelled on swissmodel. I am not able to locate or find any hbonds newly formed in the docked models, when I search for intermodel hbonds (I am looking for protein-protein interactions). Are there any special criteria or am I missing some thing? I want something similar to that of the output of HBPLUS (I never seem to get this working either - very frustrating) 2. About find clashes: What are the ideal parameters for clashes and contacts. I tried several things, they give me several no of overlaps for several different parameters. Are these vanderwaals interactions? because some times I see more than 40 interactions between two residues -i.e., between the atoms of Enzyme and inhibitor? How reliable are these interactions (I need to publish my data) This tool does not seem to work unless I add hydrogens to both the chains. 3. It would be great, if there was a energy minimization tool in chimera because I introduce mutations. Please kindly suggest me if there are any easy to use tools for this. I tried COOT and swisspdbviewer, but not really that user-friendly. I read all the newsletter e-mails from CHIMERA users-list everyday. Thanks to Elaine, tom, eric and conrad. You guys rock.. sincerely Hari hbahudha(a)fau.edu

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correlation plot
by bala 25 Apr '08

25 Apr '08

Dear chimera friends, I have a simulated trajectory of a RNA molecule. I want to make a correlation plot based on residue fluctuation. I am new to scritping in python. Can anybody please give me some suggestions or any sample script for such analysis if possible. Regards, Bala

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PDF Chimera documentation
by Elaine Meng 25 Apr '08

25 Apr '08

Hi everybody, For those of you who have asked about a PDF version of the documentation: we just made PDFs of the User's Guide and Programmer's Guide for the last production release (1.2470 Nov 2007). These are linked near the bottom of http://www.cgl.ucsf.edu/chimera/docindex.html (the page you get from clicking "Documentation" in the lefthand column of the Chimera home page). ** HOWEVER, these files have several limitations: - large size (User's Guide >600 pages, Programmer's Guide >2600 pages!) - suboptimal page ordering due to the nonlinear nature of the documentation - some redundancies, i.e., pages occurring more than once in the PDF document Because of these limitations, we recommend using the documentation in HTML form where possible, and printing from your Web browser to obtain hard copies of specific parts as needed. Also, the HTML documentation is updated constantly, whereas the PDF files may not be updated very often. 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

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Benchmark scores
by Sacha De Carlo 25 Apr '08

25 Apr '08

System : DELL Inspiron 530s, WinXP, 3Gb @ 800MHz Graphics : Radeon HD 2400 Pro 256Mb DDR3, driver version 6.14.0010.6764 Proc: Intel Dual E2160(a)1.8GHz Test date: 2008/4/25 Benchmark scores surface 648 mesh 554 contour 168 solid 248 recolor 115 Molecule Benchmark scores 1F4H (33805): 93.0 171.0 8.0 7.0 173.0 14.0 30.0

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Tile 3D EM maps
by Eduardo Sanz-Garcia 24 Apr '08

24 Apr '08

I found that "tile" only works with atomic coordinate models. Is there a way to "tile" 3D EM maps? Thank you

2 1

Morph surfaces
by Thomas Goddard 24 Apr '08

24 Apr '08

Hi Craig, You can make a low resolution surface from atomic coordinates using the new molmap Chimera command (added in January 2008). You can create such a surface for each frame of your morph using the MD Movie dialog menu entry Per-Frame / Define Script. If your morph is model #2 the script would look like: molmap #2 8.5 where 8.5 is the desired resolution in Angstroms. To produce a smoother surface, to color it (transparent red), and to set the volume step size (the surface is a contour surface of a map computed from the molecule) the script would look like molmap #2 8.5 gridSpacing 1.5 volume #2 color 1,0,0,.5 step 1 The color spec is red,green,blue,opacity. The molmap command replaces a previous map for the molecule by default so the surfaces will not accumulate. More details on the molmap command are in the Chimera manual: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/molmap.html You'll need a Chimera daily build to use this command: http://www.cgl.ucsf.edu/chimera/alpha-downloads.html Tom Craig Yoshioka wrote: > Hi Dr. Goddard, > > I'm Craig, a graduate student in Clint and Bridget's lab at Scripps. I > am trying to use Chimera to put together an animation movie. I have > fitted a couple of crystal structures into different EM maps and have > used the Morph Conformations to interpolate between them (excellent > btw). I want to do the animation using surfaces though, and have not > found a satisfactory way to do so. The surfacing command under the > actions menu seems to fail half the time, but provides far too detailed > a surface for this animation anyways. I really like the flexibility of > the surfacing used by the multi-scale model window (letting you set the > "resolution", etc.) but this surface does not update with the morph > conformations animation. I have taken to saving the morph conformations > pdb to the disk as all frames, and reopening it to get access to all the > intermediate PDBs. I then using multi-scale surfacing on this to > generate a large series of surfaces, and I generate the animation by > switching them on and off in series. This is, of course, very time > consuming. Is there a way for me to switch the algorithm used by the > surfacing in the actions menu to use the multi-scale models surfacing > instead? That way the animation would be much easier. > > thanks for your help, > > -Craig > >

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chimera on OS X 10.5
by Mark Moll 23 Apr '08

23 Apr '08

When I run Chimera on OS X 10.5 "Leopard", I get a ton of the following errors in /var/log/system.log: The process has forked and you cannot use this CoreFoundation functionality safely. You MUST exec(). Break on __THE_PROCESS_HAS_FORKED_AND_YOU_CANNOT_USE_THIS_COREFOUNDATION_FUNCTIONALITY___YOU_MUST_EXEC__ () to debug. I first reported on this on November 2, 2007, but with the latest daily build this still happens. I removed all extensions, but that doesn't seem to make a difference. My own extension becomes painfully slow, because Chimera is constantly writing the above error message. I never get the error above with the version of python that comes with Leopard or with the version of python2.5 in MacPorts. Would it be possible to build Chimera's version of Python similar to these other versions of Python? Or does the problem lie elsewhere? -- Mark

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Dialog w/ sliders?
by Randy Heiland 21 Apr '08

21 Apr '08

I was wondering if there's a dialog in the gui code that has built-in sliders? E.g., currently our extension module subclasses ModelessDialog; however, our input panel has so many values that it would be convenient if it was embedded in a widget such that sliders appeared when it was resized smaller. thanks, Randy

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CHIMERA script for CONSURF
by Fabian Gmail 20 Apr '08

20 Apr '08

Hi all, I am very interested to write a script to deal with the color-coding of CONSURF server (http://consurf.tau.ac.il/index.html) a 9 layer colour from maroon-to-cyan. I basically would like to know how I could translate the code into RGB colors and color the structure accordingly. Any suggestions will be greatly appreciated, Fabian Glaser -- Fabian Glaser, PhD Bioinformatics Knowledge Unit, The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology Haifa 32000, ISRAEL Web: http://bku.technion.ac.il Email: fglaser(a)tx.technion.ac.il Tel: +972-(0)4-8293701 Cel: +972-(0)54-4772396

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Re: [Chimera-users] [chimera-dev] Chimera in windows: seeing samba mounted disk
by Eric Pettersen 18 Apr '08

18 Apr '08

Hi JD, Under the leftmost column of the file browser there should be a pop- up menu of drives. You should be able to pick F: from that. Let me know if that's not working for you. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Apr 18, 2008, at 7:15 AM, Jean-Didier Maréchal wrote: > Dear all, > > I usual use chimera on my linux box, but for some practicities, I need > to use it in windows. > > I realized though that I can not access the disk F: of my windows box > which is a mounted disk from the linux one. Would it be difficult that > the file browser of chimera recognize samba mounted disk? Our is > ther a > trick I miss? > > All the best, > JD

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Command line change active to show models
by Jean-Didier Maréchal 18 Apr '08

18 Apr '08

Hi everyone, I was wondering if it was possible to change the "Active models" list that lays below the command line, to a "showed models" list. I know that I can pilot this through the model panel, however, I think that, for the work I do, a direct access to this option would be more useful. Thanks a lot, JD On Thu, 2008-04-17 at 12:00 -0700, chimera-users-request(a)cgl.ucsf.edu wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. CHIMERA script for CONSURF (Fabian Gmail) > 2. History feature for command line between sessions (Boaz Shaanan) > 3. Re: CHIMERA script for CONSURF (Elaine Meng) > 4. Re: CHIMERA script for CONSURF (Elaine Meng) > 5. Re: CHIMERA script for CONSURF (Eric Pettersen) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 17 Apr 2008 10:11:42 +0300 > From: Fabian Gmail <fabian.glaser(a)gmail.com> > Subject: [Chimera-users] CHIMERA script for CONSURF > To: chimera-users(a)cgl.ucsf.edu > Message-ID: <4806F82E.7010605(a)gmail.com> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi all, > > I am very interested to write a script to deal with the color-coding of > CONSURF server (http://consurf.tau.ac.il/index.html) a 9 layer colour > from maroon-to-cyan. I basically would like to know how I could > translate the code into RGB colors and color the structure accordingly. > > Any suggestions will be greatly appreciated, > > Fabian Glaser > > > -- > Fabian Glaser, PhD > > Bioinformatics Knowledge Unit, > The Lorry I. Lokey Interdisciplinary > Center for Life Sciences and Engineering > Technion - Israel Institute of Technology > Haifa 32000, ISRAEL > > Web: http://bku.technion.ac.il > Email: fglaser(a)tx.technion.ac.il > Tel: +972-(0)4-8293701 > Cel: +972-(0)54-4772396 > > > > > ------------------------------ > > Message: 2 > Date: Thu, 17 Apr 2008 08:52:31 GMT > From: Boaz Shaanan <bshaanan(a)bgu.ac.il> > Subject: [Chimera-users] History feature for command line between > sessions > To: chimera-users(a)cgl.ucsf.edu > Message-ID: <f652ac011b292.48070fcf(a)bgu.ac.il> > Content-Type: text/plain; charset="utf-8" > > Hi, > > ?The history of commands in the command line mode is retained within a session and is very convenient but I was wondering whether there is a feature that will allow you to recall commands from previous sessions (such as in O for example - it generates an .o-history file which is being constantly updated and is very convenient). If not, is it possible to request the addition of such a feature ? There are many ways to implement this of course and I'm sure you'll find the best way, if it's not already there lurking in Chimera. > > ?? Cheers, > > ????????????? 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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showing buried pocket
by Eric Pettersen 18 Apr '08

18 Apr '08

On Apr 17, 2008, at 8:59 AM, Gareth Young wrote: > So I've been trying to make an 'inverted surface'. Basically I have > a cavity inside a protein which is almost completely surrounded and > so it is hard to illustrate it to others without removing parts of > the protein (which I could of course do). Does Chimera have a > function to mark the inside of a cavity with a surface, then > allowing the user to remove the protein and just leave the surface > so as to illustrate the size and shape of the cavity in relation to > the protein. > > Have I explained that clearly enough??? Hi Gareth, If this is a standard PDB you can fetch the structure from the CASTp database (File->Fetch By ID...) which will bring up an interface that will allow you to browse the pockets of the structure, with only the browsed pocket being surfaced. If you have a non-standard PDB, you will need to identify some residues near the pocket (let's say they were residues 15 to 19) and then use a command like: ~surf :15-19 z>5 to hide surfaces further than 5 angstroms from those residues, which should hide most of the "outside" surface. Then: ~disp will hide the structure. If you don't know the pocket residues, you might clip through the outside surface with the Side View clip planes and then use the mouse-hovering popup balloons to identify some residues. If your pocket has a channel to the outside, you might want to get a clean cut through the channel by using per-model clipping on the surface and orienting the clip plane so that it cuts the channel. The Per-Model Clipping tool is in the Depiction tools category. I'd like to get Chimera to handle CASTp results for non-standard PDBs, but haven't gotten to that yet. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

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History feature for command line between sessions
by Boaz Shaanan 17 Apr '08

17 Apr '08

Hi, The history of commands in the command line mode is retained within a session and is very convenient but I was wondering whether there is a feature that will allow you to recall commands from previous sessions (such as in O for example - it generates an .o-history file which is being constantly updated and is very convenient). If not, is it possible to request the addition of such a feature ? There are many ways to implement this of course and I'm sure you'll find the best way, if it's not already there lurking in Chimera. Cheers, 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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Adding arrowheads to protein helix ribbons?
by Peter Knight 15 Apr '08

15 Apr '08

I am dealing with antiparallel alpha helices in helix bundles. It would be very useful to be able to show the polarity of each helix in ribbon display by adding an arrowhead to the C-terminal end. This is the default for beta strands. Is it possible to add such an arrowhead in Chimera? A clunky workaround that occurs to me is to designate the last residue of each helix as beta structure. Has anyone tried this: does it work? Thanks, Peter Knight University of Leeds, UK

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Bouding box dimensions
by Damien Larivière 14 Apr '08

14 Apr '08

Hello Thomas, Thank you very much for your help on this. After opening a PDB file, I would like first to display the bounding box of the macromolecule studied. Then, I wish to know the dimensions of the bounding box along its x,y and z axis (in nm or angstrom). How can I do that ? Is the bounding box optimal (i.e. the smallest bounding box surrounding the macromolecule) or defined by a reference frame in the PDB file ? My best regards, Damien ------------------ Damien Larivière, PhD Fourmentin-Guilbert Scientific Foundation France

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Re: [Chimera-users] Chimera-users Digest, Vol 60, Issue 18
by Ibrahim Moustafa 11 Apr '08

11 Apr '08

Thanks Elaine and thanks for the great support from Chimera developers. I should say that following the Chimera mailing list encouraged me to use Chimera. The example shown in your e-mail was perfect to show how to selectively depict H-bonds. I still hope in the future release of Chimera a full control of the line style can be done in command line. regards, Ibrahim On 4/11/08 3:00 PM, "chimera-users-request(a)cgl.ucsf.edu" <chimera-users-request(a)cgl.ucsf.edu> wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Re: Drawing H-bond (Elaine Meng) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 11 Apr 2008 10:57:58 -0700 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Drawing H-bond > To: Ibrahim Moustafa <I.moustafa(a)psu.edu> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <71A7D18D-2C1B-489A-8099-6410FA6FA3D7(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; > format=flowed > > > On Apr 9, 2008, at 11:59 AM, Ibrahim Moustafa wrote: >> >> Recently I?m switching from my favorite molecular graphics >> software ?Pymol? to Chimera. >> I find chimera very useful in terms of structural analysis and easy >> to drive through the smooth command line. >> I have a question regarding drawing H-bond in figures for >> publications: Is there a way to instruct the program to draw a H-bond >> Between two particular atoms in dotted (dashed) line style? >> >> I know that ?hbond? does a decent job in finding the H-bonds >> represented by solid lines. However, in the cases I tried the H- >> bond network found by ?hbond? >> Is a bit complicated and simplification is necessary for the >> figure. I wonder if the user can have a control over which >> ?psudobond? to draw between what atoms. >> This would make the program very handy for me. > > Hi Ibrahim, > Thanks for your kind words! > > I just wanted to give an example of using PseudoBond Reader. A few > years ago I used it to make a paper figure that shows crosslinks > engineered into rhodopsin. I won't go into the details of all the > colors, but black lines represent disulfide crosslinks that inhibit > activation and gold (actually "goldenrod") lines shows disulfides > that do not inhibit activation. > > The structure is 1f88, and to show just chain A in the figure, I used > commands like: > > open 1f88 > del ~ :.a > chain @ca > focus > ribbon > ribrepr smooth > set bg_color white > color cyan > > Then I started PseudoBond Reader (under Tools... Depiction) and used > it to open a text file listing the atom pairs and the desired > pseudobond colors. In the file-opening dialog you can also specify > the line width (unfortunately not whether the lines are dashed, > however) and pseudobond group name. Contents of the text file are > simply: > > :65@ca :316@ca goldenrod > :110@ca :187@ca goldenrod > :136@ca :222@ca black > :136@ca :225@ca goldenrod > :139@ca :225@ca goldenrod > :140@ca :222@ca black > :140@ca :225@ca goldenrod > :138@ca :251@ca forest green > :139@ca :247@ca black > :139@ca :248@ca black > :139@ca :249@ca black > :139@ca :250@ca black > :139@ca :251@ca black > :140@ca :316@ca yellow > :198@ca :276@ca goldenrod > :200@ca :276@ca goldenrod > :204@ca :276@ca goldenrod > :246@ca :312@ca black > :242@ca :338@ca goldenrod > :245@ca :338@ca goldenrod > > Although not included in this example, you can also specify labels on > the individual pseudobonds in the text file. You would still have to > use PseudoBond Panel, choose the group, and set its attributes to > make the lines dashed, however. 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 > > > > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 60, Issue 18 > ********************************************* >

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Drawing H-bond
by Ibrahim Moustafa 11 Apr '08

11 Apr '08

Hi Chimera users, Recently I¹m switching from my favorite molecular graphics software ³Pymol² to Chimera. I find chimera very useful in terms of structural analysis and easy to drive through the smooth command line. I have a question regarding drawing H-bond in figures for publications: Is there a way to instruct the program to draw a H-bond Between two particular atoms in dotted (dashed) line style? I know that hbond¹ does a decent job in finding the H-bonds represented by solid lines. However, in the cases I tried the H-bond network found by hbond¹ Is a bit complicated and simplification is necessary for the figure. I wonder if the user can have a control over which ³psudobond² to draw between what atoms. This would make the program very handy for me. Thanks, Ibrahim -- Ibrahim M. Moustafa, Ph.D. Biochemistry and Molecular Biology Dept. 201 Althouse Lab., University Park, Pennsylvania State University PA 16802 Tel. (814) 863-8703 Fax (814) 865-7927

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Re: [Chimera-users] Drawing H-bond
by Conrad Huang 10 Apr '08

10 Apr '08

As a matter of fact, you _can_ do all this from the command line! The command you're looking for is "setattr", and the following page should provide all the information you need: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/setattr.html Conrad Ibrahim Moustafa wrote: > Thanks for your reply. My only comment, it would be great if all these steps > could be driven from command line :). > > Thanks, > Ibrahim > > > On 4/9/08 4:29 PM, "Conrad Huang" <conrad(a)cgl.ucsf.edu> wrote: > >> To control the drawing styles for all hydrogen bonds, you should use the >> "PseudoBond Panel", which you can bring up via the menu item "Tools -> >> General Controls -> PseudoBond Panel". From this panel, you can select >> "hydrogen bonds" in the list box on the left, and then click the >> "attributes..." button on the right. This will bring up another panel >> containing all the attributes that you can change, including color, >> dashed line style, etc. (See >> http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/pbpanel.html for more >> detailed explanation.) >> >> The pseudobond panel changes the attributes of all hydrogen bonds. To >> control the drawing styles for individual hydrogen bonds, you need to >> select the particular bonds using the mouse. Control-left-click to >> select the first bond. Control-shift-left-click to add more bonds. You >> can then bring up the "Selection inspector" by clicking on the green >> button at the bottom-right of the graphics window (the button should be >> labeled something like "2 pbonds" at this point). This will bring up a >> panel similar to the bottom half of the pseudobond attributes panel. >> You can then hide the selected bonds by changing the "displayed" >> attribute from "if atoms shown" to "false". (Note that you can also add >> labels to individual bonds using the selection panel.) >> >> Conrad >> >> Ibrahim Moustafa wrote: >>> Hi Chimera users, >>> >>> Recently I¹m switching from my favorite molecular graphics software >>> ³Pymol² to Chimera. >>> I find chimera very useful in terms of structural analysis and easy to >>> drive through the smooth command line. >>> I have a question regarding drawing H-bond in figures for publications: >>> Is there a way to instruct the program to draw a H-bond >>> Between two particular atoms in dotted (dashed) line style? >>> >>> I know that Œhbond¹ does a decent job in finding the H-bonds >>> represented by solid lines. However, in the cases I tried the H-bond >>> network found by Œhbond¹ >>> Is a bit complicated and simplification is necessary for the figure. I >>> wonder if the user can have a control over which ³psudobond² to draw >>> between what atoms. >>> This would make the program very handy for me. >>> >>> Thanks, >>> Ibrahim >>> -- >>> ------------------------------------------------------------------------ >>> Ibrahim M. Moustafa, Ph.D. >>> Biochemistry and Molecular Biology Dept. >>> 201 Althouse Lab., University Park, >>> Pennsylvania State University >>> PA 16802 >>> >>> Tel. (814) 863-8703 >>> Fax (814) 865-7927 >>> >>> >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Chimera-users mailing list >>> Chimera-users(a)cgl.ucsf.edu >>> http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users >> > >

2 1

possible Chimera bug?
by Sorani, Marco 09 Apr '08

09 Apr '08

Hi, When I'm working with Chimera, I occasionally get a strange visualization phenomenon (screenshot attached) where the ribbon view projects back to the horizon. (Don't know how else to explain--see screenshot.) Is this a bug, or do I have something configured wrong? Thanks! ****************** Marco Sorani soranim(a)pharmacy.ucsf.edu begin 666 chimera bug.ppt MT,\1X*&Q&N$`````````````````````/@`#`/[_"0`&```````````````$ M````\@$`````````$ ``_O___P````#^____`````.X!``#O`0``\ $``/$! 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2 1

Splitting surfnet surfaces and calculate enclosed volume.
by Jean-Didier Maréchal 08 Apr '08

08 Apr '08

Hi everyone, I would like to calculate the volume of the main pocket provided by a surfnet calculation performed on a given selection. The resulting calculation returns me different pockets of variable sizes. And I have two small questions: 1. Is there a way to split the resulting surfaces in individual size ranked entities so that I can calculate the volume of each of them? 2. What would be the easiest way to call the mv accelerator function from the python shell (whether by a command emulation or a directly importing a module)? Cheers, JD On Tue, 2008-03-25 at 12:00 -0700, chimera-users-request(a)cgl.ucsf.edu wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. pdb to density map function (Jeff Triffo) > 2. Re: pdb to density map function (Elaine Meng) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 24 Mar 2008 20:56:21 -0700 > From: Jeff Triffo <triffo(a)rice.edu> > Subject: [Chimera-users] pdb to density map function > To: chimera-users(a)cgl.ucsf.edu > Message-ID: <47E877E5.4020501(a)rice.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > hi, > > I think I recall seeing information about a pdb -> density map function > (like an MRC density map). is this currently implemented/contained > within Chimera? I can use an outside program to do this, but if it is > already in Chimera I would prefer to do that. > > thanks, > > -Jeff > > > > ------------------------------ > > Message: 2 > Date: Tue, 25 Mar 2008 09:03:29 -0700 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] pdb to density map function > To: Jeff Triffo <triffo(a)rice.edu> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <638CF385-92E5-4E11-8875-C5D9682073F5(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > > On Mar 24, 2008, at 8:56 PM, Jeff Triffo wrote: > > hi, > > I think I recall seeing information about a pdb -> density map > > function > > (like an MRC density map). is this currently implemented/contained > > within Chimera? I can use an outside program to do this, but if it is > > already in Chimera I would prefer to do that. > > thanks, > > -Jeff > > > > Hi Jeff, > Yes, there is a "molmap" command in recent versions: > http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/molmap.html > > In addition, the "Fit in Map" tool can use the same functionality to > simulate a map from atomic coordinates and then use map-in-map fitting: > http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/fitmaps/ > fitmaps.html > > These features were added after the November production release but > are available in recent daily builds: > http://www.cgl.ucsf.edu/chimera/alpha-downloads.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 > > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 59, Issue 24 > *********************************************

4 5

Re: [Chimera-users] Chimera with 3d (6-axis) mouse?
by Tom Goddard 08 Apr '08

08 Apr '08

Hi Mario, We haven't distributed any game controller support in Chimera. Conrad Huang in our lab recently tried head tracking with a Wii remote. We've tried Wii remote control of Chimera using just mouse emulation. We've tried a force feedback device called a Phantom (from Sensable) for placing markers in density maps. That was distributed with Chimera on Windows in the past but is not currently working, though I am just now fixing it. Greg Couch in our lab has experimented with a game pad API and a consumer device. So we have some interest in alternative input devices but it is mostly just in the tinkering stage. Tom Mario J. Borgnia wrote: > This reminds me that several years ago Alwyn Jones introduced the use > of gamepads to control the display. Is this available in Chimera? > Tom Goddard wrote: >> Hi Lee, >> >> I added Chimera support for the Space Navigator 6-degree-of-freedom >> input device (costs only $60) for Mac and Windows. >> >> http://www.3dconnexion.com/ >> >> I expect it will work with other 3dconnexion devices such as your >> Space Explorer. If you download the current Chimera daily build >> >> http://www.cgl.ucsf.edu/chimera/alpha-downloads.html >> >> for Windows or Mac OS and have the 3dconnexion driver installed, the >> device will move and rotate Chimera models. >> >> I have only two button assignments: Button1 or Fit centers the >> models and scales them to fit in the window, Button2 toggles a mode >> allowing simultaneous rotation and translation (default off is called >> "dominant" mode by 3dconnexion). The Windows Control Panel or Mac OS >> System Preferences lets you change the assignments of the device >> buttons. You may not have any assigned to be "Button2" unless you >> change those settings. >> >> There are also a few keyboard shortcuts that change modes. >> Shortcuts or Accelerators are turned on with menu entry Tools / >> General Controls / Accelerators On. Shortcut "nf" turns on "fly >> through" mode. Instead of the device behaving as if you are holding >> the models it is used to control the viewer position (ie. pushing >> forward flies you forward rather than pushing the models away from >> you). It is hard to control -- needs more programming work. >> Shortcut "na" allows the device to move both inactive (frozen) and >> active models. This can be useful if you are docking a molecule into >> a map with the mouse and changing view points of both molecule and >> map using the space navigator. Shortcut "nd" toggles >> translate/rotate only mode (i.e. "dominant" mode). I just added that >> today so it won't be in Chimera until tonight's builds. >> >> Tom

3 2

Chimera with 3d (6-axis) mouse?
by Lee Parsons 08 Apr '08

08 Apr '08

Hello I was wondering if there is any support for using a 3d mouse with chimera. In particular, I have a 3dconnexion space explorer, and it does not seem to work in chimera for windows. I have not found anything in the archives pertaining to this, or even its logitech ancestor the "magellan". thank you

2 2

problem with opening pdb-files
by Ackermann, Bianca 08 Apr '08

08 Apr '08

Hello! When I download my pdb-files from the PDB homepage and open it in Chimera (File type all (guess type) or PDB) the structure appears in a normal way first. But after a few seconds or when I start working with the molecule, the structure breaks up and there are just orderless bars and lines. Perhaps you can help me with this problem? Thank you in advance. Greetings, Bianca Ackermann Institut für Mikrobiologie und Weinforschung AG Unden Becherweg 15 D - 55099 Mainz Tel.: +49-6131-3923553

3 2

essential dynamics
by bala 07 Apr '08

07 Apr '08

Hello all, I have done a pca analysis using ptraj program of amber. I want to view the result of the same. Is there any that i can do it with chimera. I am aware that it can be down analyzed vmd. But i am more comfortable with chimera and i would be happy to perform the analysis in chimera if i can. Thanks, Bala

2 1

Re: [Chimera-users] Chimera - Surface Residue Identification
by Elaine Meng 07 Apr '08

07 Apr '08

On Apr 7, 2008, at 9:33 AM, Thiruvarangan Ramaraj wrote: > Thanks for your reply. > I can find out the residues from one chain that are from certain > distances from another chain. But it will give all the residues, > instead I want only the residues that are in the surface of the > chain. Is there any way to do identify the residues that lie on the > surface of a chain. > > I tried to use surfcat, but it is not working, I am sure I am not > doing it correct. > Any help would be greatly appreciated. > Thank You > Sincerely > Thiru Dear Thiru, You can just add another step that says a residue just have a certain amount of surface area. Some new surface-area features were recently added to Chimera, so I recommend getting a daily build. First you would need to use "surfcat" and show the surfaces you want. I don't know what you tried, or what chains are in your structure, so I can't give exact steps. However, here is an example. If you have chains A,B,C and you want one surface around A and another around B,C together, you would use these commands: surfcat group1 :.a surfcat group2 :.b:.c surface group1 surface group2 Then, use Select by Attribute ("Select... by Attribute Value" in the Chimera menu): in that tool, choose attributes of "residues" and in the "Attribute" menu, choose the name of the surface area attribute. The name is areaSAS if you want solvent-accessible surface area, areaSES if you want solvent-excluded surface area. The values in the structure are shown in a histogram, and you would move the vertical bars to enclose the range of values you want the residues to have. Lots of residues have a tiny amount of surface area, so you would probably want to set the minimum at some positive number. Click Apply to select that set of residues. Then you can narrow the set of residues to only those in the zone, for example: select :.a & :.b zr<4.5 & sel (like my previous example plus "& sel" which means "and also already selected"). In the future it should be easier, with a command something like select :.a & :.b zr<4.5 & :/areaSES>50.0 (avoiding the separate "Select by Attribute" step) but currently, there is a bug that prevents using areaSAS and areaSES in the command line. 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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about problems with windows version
by Ricardo José Soares Torquato 07 Apr '08

07 Apr '08

Dear friends I got chimera program from website, and install on my notebook, and installed the last realese of windows version, my machine has a turion64 as a processor and WinXP pro as OS, but after the installation I try to run it, I got this message: ! Outline highlight not supported by hadware, in small windows. Can you help? thank's Ricardo

2 1

Fitting multiple pdb models
by Pabhashi Fernando 07 Apr '08

07 Apr '08

Hi, I am at the moment trying Chimera, and quite like it! This is to get a clarification: I need to fit 6 independent pdb models that account for different domains of the protein into my EM map. How can I do this? And, is there an evaluation criterion for the fitting? Many thanks. Best wishes, Lasanthi ___________________________________________________________ Yahoo! For Good helps you make a difference http://uk.promotions.yahoo.com/forgood/

3 2

Map image script
by Tom Goddard 07 Apr '08

07 Apr '08

Hi Richard, Here's a Python script that will make 6 thumbnail images of each map in a directory along +/- x, y and z axes. It sets the map contour level to the mean plus two standard deviations. To use it edit the line that sets the directory where the maps reside. Then start Chimera and open the Python file. Make sure not to cover the Chimera window while it is capturing images. The JPEG image file are placed in the same directory and have names matching the map files with suffixes 1,2,3,4,5,6. Tom # ---------------------------------------------------------------------------- # Make 6 views along +/- xyz axes of each map in a directory. # # Sets image size, background color, silhouette edges, and map contour level. # from chimera import runCommand as run run('windowsize 100 100') # Set image size. run('cd /tmp/emdb') # Go to directory containing maps run('set bg_color white') # White background from chimera import viewer viewer.showSilhouette = True # Turn on silhouette edges import os # Get all files that end with ".map" filenames = os.listdir('.') filenames = [f for f in filenames if f.endswith('.map')] # Create images for f in filenames: run('open %s' % f) # Open map # Set contour level to (mean + two standard deviations) from VolumeViewer import active_volume v = active_volume() m = v.matrix() level = m.mean() + 2*m.std() run('volume #0 level %.6g' % level) # Create 6 map images. fprefix = f.rstrip('.map') # Remove ".map" suffix run('copy file %s_1.jpg jpeg' % fprefix) run('turn y 90') run('copy file %s_2.jpg jpeg' % fprefix) run('turn y 90') run('copy file %s_3.jpg jpeg' % fprefix) run('turn y 90') run('copy file %s_4.jpg jpeg' % fprefix) run('turn y 90') run('turn x 90') run('copy file %s_5.jpg jpeg' % fprefix) run('turn x 180') run('copy file %s_6.jpg jpeg' % fprefix) run('close all')

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pov-ray problem
by Fabian Gmail 07 Apr '08

07 Apr '08

Dear chimera experts, I have some difficulties creating high-quality pictures with pov-ray I get them very dark, so in pockets for example I can not distinguish colors. How I could make a pov-ray picture less dark? Thanks a lot, Fabian Glaser -- Fabian Glaser, PhD Bioinformatics Knowledge Unit, The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology Haifa 32000, ISRAEL Web: http://bku.technion.ac.il Email: fglaser(a)tx.technion.ac.il Tel: +972-(0)4-8293701 Cel: +972-(0)54-4772396

2 1

Chimera - Surface Residue Identification
by Thiruvarangan Ramaraj 07 Apr '08

07 Apr '08

Hello, I am new to Chimera, I am trying to identify the residues that lie on the surface of a antigen complex that are within certain distance from the antibody. Any help would be greatly appreciated. Thank You --------------------------------- You rock. That's why Blockbuster's offering you one month of Blockbuster Total Access, No Cost.

2 1

chimera explodes
by liane saiz 05 Apr '08

05 Apr '08

Hello everybody: I had some problems with chimera. I installed version 2470 but it explodes when I try to select anything with the following error: Segmentation fault (core dumped) I tried also version 1.2422 and I got the same error. All other features of chimera seems to work properly. In both cases the installation process seems normal. I'm running chimera in linux (ubuntu gutsy) with a 2.6.22-14-generic kernel. In other computer in the lab with the same linux distribution and kernel, all features in chimera 1.2470 work fine (including the select menu). Thanks in advance for any help. Liane

2 2

Chimera crashes
by Ben Keshet 04 Apr '08

04 Apr '08

Hi, I have been using Chimera on my desktop successfully - great program. However, when I run Chimera on my laptop, Chimera tends to crash, usually when the screen saver starts. the message I have is: chimera failed abnormally; the exit code was :3. I am not sure how to open the debug mode (I tried to right-click ==> properties and change the target by adding '--debug' but I am getting an error message that the name is not valid. my machine is Dell Vostro 1500 with XP with a GeForce 8400M GS video card. Any suggestion are welcome. Thanks, Ben

3 4

surface color command
by Michael DiMattia 04 Apr '08

04 Apr '08

Hello, Is there a command for "surface color"? The menu window that lets you color a molecule radially. I'm wondering if there is a command-version of this task so that I can put it into a script. I looked up "surface color" in the Chimera help files but I don't see a command. Thanks! Mike

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Re: [Chimera-users] Chimera-users Digest, Vol 60, Issue 4
by Boyle, Joseph J 03 Apr '08

03 Apr '08

Hello, Is it possible to use Chimera to dock a small ligand into a binding pocket pdb - and if so how is the ligand imported into the protein pdb file ? Yours Sincerely, Joseph Boyle ________________________________ From: chimera-users-bounces(a)cgl.ucsf.edu on behalf of chimera-users-request(a)cgl.ucsf.edu Sent: Thu 03/04/2008 8:41 AM To: chimera-users(a)cgl.ucsf.edu Subject: Chimera-users Digest, Vol 60, Issue 4 Send Chimera-users mailing list submissions to chimera-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users or, via email, send a message with subject or body 'help' to chimera-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimera-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of Chimera-users digest..." Today's Topics: 1. Re: Smooth Trajectory in MD Movie Tool (Eric Pettersen) 2. Re: Smooth Trajectory in MD Movie Tool (Yan Liang) 3. chimera manual (bala) ---------------------------------------------------------------------- Message: 1 Date: Wed, 2 Apr 2008 16:37:42 -0700 From: Eric Pettersen <pett(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Smooth Trajectory in MD Movie Tool To: Yan Liang <liangyan(a)cems.umn.edu> Cc: Chimera forum <chimera-users(a)cgl.ucsf.edu> Message-ID: <7524F1C4-94F1-487C-A67F-FA6A5B4778DB(a)cgl.ucsf.edu> Content-Type: text/plain; charset="utf-8" Hi Yan, You _could_ write a script to do the averaging, but you would pretty much have to be an expert on how Chimera handles trajectory data to be able to write it in any reasonable amount of time. Since I am such an expert, I've written the script for you and attached it to this message. To do the averaging, simply have your trajectory open and then open the script (either with the File...Open menu or with the "open" command). Note that the script rewrites the coordinates of the trajectory. The only way to restore the trajectory to the "unaveraged" state is by reopening the original files. The main parameter in the script you might want to change is the "window" variable, which controls how many adjacent frames contribute to the averaging. The value in the script right now is 2, which means that the two frames to each side of a frame contribute to the average (with further-away frames contributing less). --Eric ? On Apr 2, 2008, at 2:36 PM, Yan Liang wrote: > Thank you very much Eric. I have tried "Hold selection steady" > function, and it helps a lot to reduce the overall movement of the > large molecule. But as for the residuals, they are still very shaky. > > I am thinking about writing a script to average the movement of > each atom, but I have no experience in Chimera scripting. Do you > think it is possible to write such scripts in Chimera? Thanks. > > Sincerely, > > Yan Liang > Graduate Student > Department of Chemical Engineering and Materials Science > University of Minnesota > > > > On Apr 2, 2008, at 1:42 PM, Eric Pettersen wrote: >> Hi Yan, >> Chimera doesn't yet support smoothing per se. What you can do is >> use "Hold selection steady" in MD Movie's Actions menu to hold one >> or more atoms (possibly all atoms) as steady as possible across >> the trajectory -- which will mostly eliminate the translational >> component of the "shakiness". This "holding steady" is most >> useful for small-molecule trajectories and replica-exchange >> trajectories. >> >> --Eric >> >> Eric Pettersen >> UCSF Computer Graphics Lab >> http://www.cgl.ucsf.edu <http://www.cgl.ucsf.edu/> >> >> >> On Apr 2, 2008, at 10:44 AM, Yan Liang wrote: >>> Hi >>> >>> I am using Chimera to make a MD movie. The problem is the movie >>> is too >>> shaky. Is it possible to smooth the trajectory by writing a Per- >>> Frame >>> script in MD Movie tool? >>> >>> Thanks, >>> >>> Yan Liang >>> _______________________________________________ >>> Chimera-users mailing list >>> Chimera-users(a)cgl.ucsf.edu >>> http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users >> >

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chimera manual
by bala 03 Apr '08

03 Apr '08

Hello all, I want to have the pdf version of chimera manual/user guide. I am not finding it anywhere ?. Where can i find it. The only pdf i see is the chimera quick reference guide. Thanks, Bala

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Re: [Chimera-users] Smooth Trajectory in MD Movie Tool
by Eric Pettersen 02 Apr '08

02 Apr '08

Hi Yan, You _could_ write a script to do the averaging, but you would pretty much have to be an expert on how Chimera handles trajectory data to be able to write it in any reasonable amount of time. Since I am such an expert, I've written the script for you and attached it to this message. To do the averaging, simply have your trajectory open and then open the script (either with the File...Open menu or with the "open" command). Note that the script rewrites the coordinates of the trajectory. The only way to restore the trajectory to the "unaveraged" state is by reopening the original files. The main parameter in the script you might want to change is the "window" variable, which controls how many adjacent frames contribute to the averaging. The value in the script right now is 2, which means that the two frames to each side of a frame contribute to the average (with further-away frames contributing less). --Eric On Apr 2, 2008, at 2:36 PM, Yan Liang wrote: > Thank you very much Eric. I have tried "Hold selection steady" > function, and it helps a lot to reduce the overall movement of the > large molecule. But as for the residuals, they are still very shaky. > > I am thinking about writing a script to average the movement of > each atom, but I have no experience in Chimera scripting. Do you > think it is possible to write such scripts in Chimera? Thanks. > > Sincerely, > > Yan Liang > Graduate Student > Department of Chemical Engineering and Materials Science > University of Minnesota > > > > On Apr 2, 2008, at 1:42 PM, Eric Pettersen wrote: >> Hi Yan, >> Chimera doesn't yet support smoothing per se. What you can do is >> use "Hold selection steady" in MD Movie's Actions menu to hold one >> or more atoms (possibly all atoms) as steady as possible across >> the trajectory -- which will mostly eliminate the translational >> component of the "shakiness". This "holding steady" is most >> useful for small-molecule trajectories and replica-exchange >> trajectories. >> >> --Eric >> >> Eric Pettersen >> UCSF Computer Graphics Lab >> http://www.cgl.ucsf.edu >> >> >> On Apr 2, 2008, at 10:44 AM, Yan Liang wrote: >>> Hi >>> >>> I am using Chimera to make a MD movie. The problem is the movie >>> is too >>> shaky. Is it possible to smooth the trajectory by writing a Per- >>> Frame >>> script in MD Movie tool? >>> >>> Thanks, >>> >>> Yan Liang >>> _______________________________________________ >>> Chimera-users mailing list >>> Chimera-users(a)cgl.ucsf.edu >>> http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users >> >

2 1

Smooth Trajectory in MD Movie Tool
by Yan Liang 02 Apr '08

02 Apr '08

Hi I am using Chimera to make a MD movie. The problem is the movie is too shaky. Is it possible to smooth the trajectory by writing a Per-Frame script in MD Movie tool? Thanks, Yan Liang

2 1

chimera
by somnath Dutta 02 Apr '08

02 Apr '08

2 1

chimera segmentation fault
by Selami ERCAN 01 Apr '08

01 Apr '08

hi. i'm using chimera-1.2470-linux_x86_64.exe on suse 10.3. in addition to this my graphic card is nvidia geforce 8600m gt 512 mb and also i have installed mesa and xorg softwares. and here is problem: using 1EP4.pdb from rcsb.org causes problem.whenever i select structure-->main, then action-->surface-->show it crashes. and it gives the report shown below. Copyright M.F. Sanner (March 2000) Compilation flags WARNING: class_arete2: warning hole in a reentrant face 17081 WARNING: class_arete2: warning hole in a reentrant face 22603 WARNING: classe_aretes1: No cycle in face 25771 (nba=-4) WARNING: classe_aretes1: No cycle in face 25772 (nba=-1) WARNING: classe_aretes1: No cycle in face 25774 (nba=-1) WARNING: classe_aretes1: No cycle in face 25776 (nba=-3) WARNING: classe_aretes1: No cycle in face 25779 (nba=-1) WARNING: classe_aretes1: No cycle in face 25781 (nba=-1) WARNING: classe_aretes1: No cycle in face 25783 (nba=-1) WARNING: classe_aretes1: No cycle in face 25785 (nba=-1) WARNING: classe_aretes1: No cycle in face 25787 (nba=-1) WARNING: classe_aretes1: No cycle in face 25789 (nba=-1) RESTART FROM SES: 1 radius of atom 2855 goes from 1.760000 to 1.860000 radius of atom 2857 goes from 1.640000 to 1.740000 radius of atom 2858 goes from 1.760000 to 1.860000 radius of atom 2871 goes from 1.880000 to 1.980000 radius of atom 6942 goes from 1.880000 to 1.980000 radius of atom 6945 goes from 1.760000 to 1.860000 radius of atom 6946 goes from 1.760000 to 1.860000 radius of atom 6947 goes from 1.760000 to 1.860000 radius of atom 6948 goes from 1.760000 to 1.860000 radius of atom 6987 goes from 1.460000 to 1.560000 radius of atom 6988 goes from 1.760000 to 1.860000 Partial mode Segmentation fault

3 2

Eliminate density with small volume
by Bui Khanh Huy 01 Apr '08

01 Apr '08

Hi all, I have an EM density map. Because it's quite noisy, when displayed as a surface rendering in Chimera, there are a lot of blobs surrounding my interested surface (not touching). Is there anyway that I can get rid of those blobs by allowing to display only the blobs with volume bigger than a certain threshold? Thanks, Huy

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Re: [Chimera-users] copy cmd in nogui script
by Eric Pettersen 01 Apr '08

01 Apr '08

On Mar 28, 2008, at 2:50 PM, Ryan Pavlovicz wrote: > Hi Eric, > > I saw your response on the Chimera user group to a question about > saving images in nogui mode. > You mentioned: > > With POVray in the latest snapshot, you can now use the "raytrace" > > > keyword of the copy command to get a ray-traced image in nogui mode. > > > > --Eric > > > Could you explain how to implement this? I could not figure it > out. Thanks, > > ryan Well you probably had trouble because, unbeknownst to me, what I wrote wasn't actually true. Currently, the geometry generation code of Chimera is intimately tied up with the OpenGL code, so Chimera still needs an OpenGL context even in nogui mode in order to generate the geometry to send to POVray. Rather than engage in an extensive rewrite of the Chimera internals, what we are doing for now is making builds that include the OS (off screen) Mesa libraries. We are making such builds for 32 and 64 bit Linux platforms, but only the 64- bit version is building right now. We expect to get the 32-bit version working as time allows in the next few weeks. You can get the 64-bit version by following the "Daily Builds" link off the Chimera home page. We aren't planning to make OS Mesa builds for the other platforms, but if there were enough demand we could change our minds. I've attached an image generated by the following set of commands: windowsize 640 480 open 3fx2 preset apply int 3 turn y 180 focus ligand copy file 3fx2 png raytrace

1 0

list of atoms attributes
by Jean-Didier Maréchal 01 Apr '08

01 Apr '08

Hi again, When using the python shell, I am often struggling to find the attribute for the atoms I work on. for at my list with the selected atoms, I caught that at[i].name gives the atom name of the entry at[i], at[i].residue provides with the name residue.chain, etc. Where can I find in the programmer's guide the full list of available attributes? What would be the way to ask for the serialNumber from the IDLE? Thanks lot JD On Thu, 2008-02-21 at 12:00 -0800, chimera-users-request(a)cgl.ucsf.edu wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Re: distance (Elaine Meng) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 21 Feb 2008 09:00:37 -0800 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] distance > To: "??" <lynnwuchao(a)gmail.com> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <0E85C396-8C7D-4182-A029-5C0155245C3A(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed > > Hi! > > The distances are listed in a separate dialog - choose "Tools... > Structure Analysis... Distances" from the menu to open that dialog. > You can adjust the number of decimal places in the measurement, and > there is a "Save" button if you want to save distances or other > measurements to a text file. > > 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 > > > > > On Feb 20, 2008, at 11:38 PM, ?? wrote: > > > Hi, folks, > > I select two atoms and measured their distance using the command > > distance and can see the exact distance value in the graphic > > interface, but when I go the log file i can not find it. > > Can anybody give me a hand and tell me why can I find it? Thanks.. > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 58, Issue 24 > *********************************************

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vdw define
by Marta Rossini 01 Apr '08

01 Apr '08

Hi all, I know in Chimera the existence of the command vdwdefine to set your desider vdw radius for a selection. My question is: it is possible to save this changes in a file (i.e. obtain a new file in any format convertible to pdb with the modified values)? or it's only a matter of visualization? thanks _________________________________________________________________ Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy! http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx…

2 1

Criteras about hydrogen bonds in chimera
by zhaojunwei 31 Mar '08

31 Mar '08

Hi, all I have a question about the hbond. What is the definition about hydrogen bond in chimera? As we know, there're different criterias among softwares, I'm wondering the distence between donor atom and acceptor atom, and the angle of donor-hydrogen-acceptor in chimera. Any reply will be deeply appreciated! It'll be kind if you can send the reply to my address, cause I'm not in the mailing list. Junwei Zhao

2 1

trajectory analysis
by bala 31 Mar '08

31 Mar '08

Dear Chimerians, I have an amber trajectory. I want to use gromacs to do some analysis. Is it possible in chimera to i) convert amber traj to gromacs traj format ii) convert amber topo file to gromacs topo format Thanks, Bala

2 1

selecting one water molecule
by hjoseph＠brandeis.edu 31 Mar '08

31 Mar '08

Hi Everyone, I want to select one water molecule but every time I try to do that, all the molecules get selected. Could some one tell me the command line instruction for selecting water 241. Thanks, Helen Josephine

2 1

Re: [Chimera-users] [chimera-dev] Wrapping Chimera in a Java program
by Tom Goddard 31 Mar '08

31 Mar '08

Hi Fabrice, I do not think Chimera could run using Jython because Chimera uses dozens of compiled C/Python modules. You can communicate with Chimera via a pipe. One approach is to start Chimera with a popen() system call and send commands to Chimera's stdin using the ReadStdin capability: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/readstdin/readstdi… It is also possible to talk to an already running instance of Chimera using the "chimera --send <file>" shell command. This is used to have a web browser helper application directly send files to Chimera. http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/options.html http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/webdata/webdata.ht… The implementation uses a socket that Chimera is listening on but it is somewhat tricky to find the right port number. It is saved on the local machine in a file as a security measure to prevent network connections. The details of that implementation are in your Chimera distribution chimera/share/send_to_chimera.py Scooter Morris in our lab has written code to communicate with Chimera from a Java application called Cytoscape. He might be able to provide more advice. Tom Fabrice Jossinet wrote: > Dear developers, > > I would like to launch Chimera from my Java program. I would like to > send messages to Chimera to highlight in its own display selections I > do in my Java program's display. I already did that with PyMOL using a > pipe communication. > > So, several questions: > - is it possible to start Chimera from a classical python distribution > (not the embedded python of Chimera)? One of my ideas is to start > Chimera from Jython, a Java implementation of Python > - is it possible to communicate with Chimera using a pipe ? > - and the most general question: is it possible to communicate with > Chimera from the outside? > > Thank you for your answers > > Fabrice > >

1 0

origin of volume data
by Greg Pintilie 27 Mar '08

27 Mar '08

A question about data origin in densiy maps... I open a map using the python script (in IDLE): >>> import VolumeData >>> gd = VolumeData.mrc.open ( "MRC map file" )[0] looking at the origin of this map: >>> gd.origin (-135.679992676, -135.679992676, -135.679992676) It is different than the origin reported if I open the same map file in Volume Viewer; pasted from the Volume Viewer dialog: -136.75 -136.75 -136.75 Why the difference? As to why I care, it's because if I open the map as in the python script above and then subsequently use it to compute average density values for certain structures, they are different than the average density values reported in the 'Fit Model in Map' dialog. It would give me more peace of mind if they matched... Now to start speculating on why the difference, I've seen that, internally, MRC maps define the origin in terms of a grid value, for example -64,-64,-64 in a 128x128x128 map. So the first value for the origin, as in the script method above, is calculated as if the origin is at the _center_ of the first grid point: origin[0] = -64 * step + step/2 (where step is 2.13669279804), while the second value (showing up in Volume Viewer) is simply calculated right on the grid point: origin[0] = -64 * step What's the right way to think about this? In the worst case, it's really a pretty small offset so not a big deal. Greg

2 1

Collaboratory tool removed ?
by Aurelien Grosdidier 27 Mar '08

27 Mar '08

Hello, I recently noticed that the current production version of Chimera (v1 build 2470) does not have the "Collaboratory tool" anymore. I wanted to give it a try and I am quite disappointed. From a previous changelog (http://www.cgl.ucsf.edu/chimera/docs/relnotes/1.2417.html) I read that "Collaboratory removed (use version 1.2309 for this tool)". My question is: can we expect this feature to be back one day, or should I look for an alternative ? Thanks, Aurélien.

3 2

Chimera
by Robert Hilton 27 Mar '08

27 Mar '08

When using Chimera, I want to be able to use XY translation. In the help menu, I found that if I hold down the middle mouse button, I can control XY translation. However, I have a mac, and so have no middle mouse button. How can I control XY translation using a mac? Thanks, Rob Hilton hiltonlds(a)gmail.com

2 1

copy cmd in nogui script
by Nick Horelik 26 Mar '08

26 Mar '08

Hi, This (http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-March/001396.html) answered most of my questions, but I have one more followup question. Is there any way for me to accept the POV-Ray Liscence in nogui mode? I don't have the capability to use the gui at this time. Thanks, Nick -- Tufts University 508.527.9625

2 1

Re: [Chimera-users] using chimera on 3D EM map
by Tom Goddard 26 Mar '08

26 Mar '08

Hi Weimin, Thanks for explaining these problems. We intend to solve all of them (though it will take some time) and perhaps some already have solutions. 1) Volume eraser ball can't be made small enough. The ball can have any floating point radius value > 0. So you should be able to make it as small as you like. I've tried and had no trouble making it tiny. A radius value of 0 is not valid and the ball radius will be left at whatever it was prior to attempting to set it to zero. 2) There is no "undo" in volume eraser. Yes. This is a serious problem we plan on fixing. 3) No way to add density (as opposed to subtracting with volume eraser). I guess you mean you would like to use a 3d ball to mark the density you wish to keep instead of the density you want to erase. It might be easy to make a tool like this where you can paint the volume using a ball (like volume eraser). You could paint using one or more colors and then separate the different colored pieces into separate maps. The underlying code to do this is already in Chimera (color zone tool, and split map by color zone). It requires a way to place a marker that matches the painting ball -- basically just a "Color" button on the volume eraser dialog. Might be able to add this soon. I recently added plane by plane loop drawing for hand tracing surfaces that can be used with the new "mask" command to segment out the enclosed region (in current daily builds). But from what you say that is less useful in your high resolution case. 4) Statistical comparison of two maps. Chimera can report the correlation coefficient between two maps and it can optimize the position of one map within another. This tools was called "Fit Map in Map" in the current Chimera production release (version 1.2470) and is called "Fit in Map" (which also handles fitting models) in current Chimera daily builds. There is also a new option in "Fit in Map" that will update the correlation coefficient in real time as you move one map within the second map. Also there is a new "Fit in Map" option that will compute a simulated map from a PDB at a given resolution (like EMAN pdb2mrc) and will fit the simulated map and report its correlation in the experimental map. Are there other measures besides correlation coefficient that you want? From your example, maybe you want rotations in degrees between two different fits? Tom Weimin Wu wrote: > Dear Prof.: > > I am one postdoctoral in Prof. Wenjiang's group. We have employed > Chimera in our research and really appreciate it. However when our 3D > map goes beyond 5A (see Feb. 28, 2008 Nature paper) which enabled us > to see the boundaries among alpha helices and beta sheets, we meet > some problems in the segmentation which we do think you could help us > out. > > One problem is that the viewer eraser ball is too big even the radius > is set to zero. It prevented us from completely clearing the > neighboring signals. There is no undo option when using the eraser > function. Therefore we have to keep saving the intermediate maps. > > Another problem is that there is no 3D volume editor which can let us > add density in 3D EM map. Sometimes this is the most important for the > segmentation, because it is hard to tell which density should be > included if we go slice by slice, but it is much easier to tell > directly in 3D map with the stereo function. > > Another problem is that there is no statistical tool for analyzing the > slight difference between two 3D EM maps. Therefore it makes hard to > determine the fit quality of one map into the other, for example, when > fitting one subunit into the other, there is some conformation > difference between them, but we need quantitative values to evaluate > the difference and make a story. Something like in two PDBs, we can > fit one domain and check the difference of the other domain. > > If I don't explain the problems clearly, please let me know. Many thanks, > > weimin wu

4 7

Re: [Chimera-users] [chimera-dev] fit map in map -- also fit a/pix at the same time ?
by Tom Goddard 26 Mar '08

26 Mar '08

Hi Stefan, Chimera cannot optimize the volume grid spacing when fitting a molecule model. I agree that would be useful. I'll add it to our requested features list. http://www.cgl.ucsf.edu/chimera/plans.html You can do this scale optimization by hand using the volume dialog Coordinates panel to change the voxel size (press the return key after you change the number), then press the Fit button on the Fit in Map dialog. With small scale changes the fit should converge each time and you can quickly try several different scales. The newer Chimera releases (Jan 31, 2008, 1.2492) available on the daily builds page can make a simulated map for your molecule at the desired resolution and report correlation coefficients which is probably better than average map values for this scale optimization. Tom

1 0

Chimera_v1.2470
by Brittney L. Gurda 26 Mar '08

26 Mar '08

Hello, I have a general question about opening files in the new version. Upon opening my EM maps (in .pif format), my structure is in a solid box which makes viewing difficult. Has anyone encountered this problem before? The older version that I had (not sure which one) never had this issue. Currently I am converting the .pif to a .map file and that seems to work just fine, but I am still curious about where the box is coming from and how I can get rid of it...artificial unit cell perhaps? Thanks, Brittney L. Gurda

2 1

pdb to density map function
by Jeff Triffo 25 Mar '08

25 Mar '08

hi, I think I recall seeing information about a pdb -> density map function (like an MRC density map). is this currently implemented/contained within Chimera? I can use an outside program to do this, but if it is already in Chimera I would prefer to do that. thanks, -Jeff

2 1

Displaying volumes with negative densities
by Tom Goddard 24 Mar '08

24 Mar '08

Hi Julio, If you are creating volume contour surfaces where the objects of interest have more negative data values then you should turn off the "cap high values at box faces" option in the volume dialog surface and mesh options panel. Since you view these inverted density maps often you probably want to save that setting using volume dialog menu entry "Features / Save default dialog settings" so Chimera will use it in future sessions. Tom Dr .Julio Ortiz wrote: > Dear Thomas, > > I noticed that when displaying volumes as isosurfaces we can not > visualize negative densities. The volumes turns a solid cube bellow > cero. I can imagine that with volumes coming from some programs of > SPA like in EMAN, this is not a matter, because they use > protein=white. But we are always using protein=black. > > I wanted to ask you if there is a simple way to correct that, because > I love to use chimera for fast check of my volumes and it will be not > fun to change the contrast each time. > > Just for your info: the last version that works for me was: > chimera-1.2422-win32 > > Greetings, > Julio

1 0

Principal axis of inertia
by Jean-Didier Maréchal 21 Mar '08

21 Mar '08

Hi everyone, I was wondering if there is a method available to calculate the principal axis of inertia of a protein (or a part of a protein) in chimera? If not what would be the easiest way to move forward? All the best, JD -- Dr. Jean-Didier Maréchal Professor Lector Computational Bioorganic and Bioinorganic Chemistry @Transmet Office C7/018 Edifici C.n. Campus de Bellaterra Departament de Química Universitat Autònoma de Barcelona 08193 Bellaterra, Catalunya, Spain Tel: (+34).935814936 Fax: (+34).935812920 e-mail: jeandidier.marechal(a)uab.es www: http://asklipio.qf.uab.es/cmc

4 5

BILD object question
by William Jeffrey Triffo 21 Mar '08

21 Mar '08

hello, I have been writing simple .bild files for BILD objects (arrows, spheres) that I then load into Chimera. what would the commands be in a python script to generate a BILD model within the current session, so that I don't have to keep hand-writing and re-loading the .bild file (the contents of the .bild file are often outputted coordinates from such a script, that I then copy into a text file and load)? thanks, -Jeff

2 1

turning off PipesAndPlanks or Axes
by Boaz Shaanan 21 Mar '08

21 Mar '08

Hi, How do I turn off PipesAndPlanks once they're depicted ? The same holds for Axes. (build 2492). 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

2 1

source headers, release
by Randy Heiland 20 Mar '08

20 Mar '08

Before I attempt to rebuild a plugin, can someone tell me if the 1.2349 headers that you currently provide: http://www.cgl.ucsf.edu/ chimera/sourcecode.html will play nice with the current, 1.2470, release? thanks, Randy

2 1

problem with 17/03 build linux 64
by Jean-Didier Maréchal 19 Mar '08

19 Mar '08

Hi guys, thanks a lot for the different answers. I wanted to test Elaine's suggestion and I install the last linux 64 build. When running chimera I have: Traceback (most recent call last): File "/usr/local/chimera/share/__main__.py", line 65, in <module> value = chimeraInit.init(sys.argv) File "/usr/local/chimera/share/chimeraInit.py", line 304, in init from chimera import tkgui File "CHIMERA/share/chimera/tkgui.py", line 80, in <module> File "CHIMERA/share/chimera/printer.py", line 444, in <module> AttributeError: 'module' object has no attribute 'No' Some problem in my installation ? All the best JD El mié, 19-03-2008 a las 12:00 -0700, chimera-users-request(a)cgl.ucsf.edu escribió: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Re: Principal axis of inertia (Eric Pettersen) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 19 Mar 2008 11:47:51 -0700 > From: Eric Pettersen <pett(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Principal axis of inertia > To: "'Chimera BB'" <chimera-users(a)cgl.ucsf.edu> > Message-ID: <DDE1C65B-AD42-48C1-9414-91625662D812(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed > > Just wondering why you weighted by atomic number rather than mass > (a.element.mass)? > > --Eric > > On Mar 19, 2008, at 11:42 AM, Tom Goddard wrote: > > > Hi JD, > > > > Attached is a script that computes the inertia axes of molecules. > > Open a molecule, then open the script. It will print the axes in > > the reply log and show an inertia ellipsoid. It is weighting the > > atoms by their atomic number, not by the average isotopic mass. > > Tested in Chimera 1.2498. Should work in older Chimera versions. > > > > Tom > > > > Jean-Didier Mar?chal wrote: > >> Hi everyone, > >> > >> I was wondering if there is a method available to calculate the > >> principal axis of inertia of a protein (or a part of a protein) in > >> chimera? > >> > >> If not what would be the easiest way to move forward? > >> > >> All the best, > >> > >> JD > >> > >> > > > > > > # > > ---------------------------------------------------------------------- > > ------- > > # Compute inertia tensor principle axes for molecule. > > # > > def inertia_ellipsoid(m): > > > > atoms = m.atoms > > n = len(atoms) > > from _multiscale import get_atom_coordinates > > xyz = get_atom_coordinates(atoms) > > anum = [a.element.number for a in atoms] > > from numpy import array, dot, outer, argsort, linalg > > wxyz = array(anum).reshape((n,1)) * xyz > > mass = sum(anum) > > > > c = wxyz.sum(axis = 0) / mass # Center of mass > > v33 = dot(xyz.transpose(), wxyz) / mass - outer(c,c) > > eval, evect = linalg.eigh(v33) > > > > # Sort by eigenvalue size. > > order = argsort(eval) > > seval = eval[order] > > sevect = evect[:,order] > > > > return sevect, seval, c > > > > # > > ---------------------------------------------------------------------- > > ------- > > # > > def ellipsoid_surface(center, axes, lengths, color = (.7,.7,.7,1)): > > > > from Icosahedron import icosahedron_triangulation > > varray, tarray = icosahedron_triangulation(subdivision_levels = 3, > > sphere_factor = 1.0) > > from numpy import dot, multiply > > es = dot(varray, axes) > > ee = multiply(es, lengths) > > ev = dot(ee, axes.transpose()) > > ev += center > > > > import _surface > > sm = _surface.SurfaceModel() > > sm.addPiece(ev, tarray, color) > > return sm > > > > # > > ---------------------------------------------------------------------- > > ------- > > # > > def show_ellipsoid(axes, d2, center, model): > > > > from math import sqrt > > d = [sqrt(e) for e in d2] > > sm = ellipsoid_surface(center, axes, d) > > sm.name = 'inertia ellipsoid for %s' % m.name > > from chimera import openModels as om > > om.add([sm], sameAs = model) > > > > # > > ---------------------------------------------------------------------- > > ------- > > # > > def print_axes(axes, d2, m): > > > > from math import sqrt > > paxes = ['\tv%d = %6.3f %6.3f %6.3f d%d = %6.3f' % > > (a+1, axes[a][0], axes[a][1], axes[a][2], a+1, sqrt(d2[a])) > > for a in range(3)] > > from chimera.replyobj import info > > info('Inertia axes for %s\n%s\n' % (m.name, '\n'.join(paxes))) > > from Accelerators.standard_accelerators import show_reply_log > > show_reply_log() > > > > # > > ---------------------------------------------------------------------- > > ------- > > # > > from chimera import openModels as om, Molecule > > mlist = om.list(modelTypes = [Molecule]) > > for m in mlist: > > axes, d2, center = inertia_ellipsoid(m) > > print_axes(axes, d2, m) > > show_ellipsoid(axes, d2, center, m) > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 59, Issue 18 > *********************************************

2 1

Un-tile
by Jim Nettles 19 Mar '08

19 Mar '08

Thanks that is a useful function I hadn't explored. However, how to you un-tile to go back to a previously aligned system? Thanks, Jim > > Message: 4 > Date: Wed, 19 Mar 2008 16:53:11 +0530 > From: "Bharat Yadav" <bharatbioinformaticshau(a)gmail.com> > Subject: [Chimera-users] Requesting to solve my poblem > To: chimera-users(a)cgl.ucsf.edu > Message-ID: > <e162fe4e0803190423k5651193amf41e192251b613c3(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hello Sir / Madam > > Good Evening > > My name is Bharat Yadav and I am perusing Master's Degree in > Bioinformatics from Chaudhary Charan Singh Haryana Agriculrual > University - Hisar (India). I am working here on Molecular Modeling. > With a long time I am using UCSF Chimera. It is the one of wonderful > Molecular visiualization software haivng some very peculear features. > Respected Sir / Madam, In my present work I am facing a bit problem. > Hoping form you to help regarding this. My problem is as follows. I > have generated five models of protein. when I open all these modles > these were overlapping each other. I want to view all these five > models in a single panel non overlapping. I mean I want to view these > 3D models in panel as follows > ----------------------------------------- > | | | > | | | > | Model 1 | Model 2 | > | | | > ----------------------------------------- > | | | > | | | > | Model 3 | Model 4 | > | | | > ----------------------------------------- > | | | > | | | > | Model 5 | Model 6 | > | | | > ----------------------------------------- > > Hope that you now easily understand what actually I want. Please Help > me regarding this and mail me its solution or steps or commands for > this task. Please free to ask any question. > > Thanks in anticipation > > Warm regards from Bharat Yadav > > > ------------------------------ > > Message: 5 > Date: Wed, 19 Mar 2008 10:11:52 -0700 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Requesting to solve my poblem > To: "Bharat Yadav" <bharatbioinformaticshau(a)gmail.com> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <37BB555C-E967-43BB-B6EA-5CD8A75853FD(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > Hi Bharat, > > Thanks for your kind words! I think you just need to use "tile" in > the Model Panel. Open Model Panel (Favorites... Model Panel). In > there, choose all 5 models on the left side. Then, on the right, > change the menu from "frequently used" to "infrequently used" - now > there should be a "tile" button on the right - try using that. > > 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 > >

2 2

Data of Slice display
by Jason 19 Mar '08

19 Mar '08

Hi all I am using slice display to plot the profile of density map. That is the function that I want to exam the profile of virus density map without spherical average. Where can I get the data of each dot of profile, so I can plot profile at Excel for further use. Thank you for your help Kind regards Jason Chen -- Open WebMail Project (http://openwebmail.org)

2 1

Average slab thickness
by Tom Goddard 19 Mar '08

19 Mar '08

Hi Jeff, The Chimera mask command code can be adapted to calculate the average thickness of a slab defined by two surfaces. I've attached the adapted Python code. You select the surfaces then open the script and it reports the mean thickness, standard deviation of thickness, min/max thickness and number of thickness samples used. The script contains a projection axis which should be perpendicular to the slab and a grid step which defines the grid spacing. The thickness is measured on a grid perpendicular to the axis and only grid points where the projection axis intersects the surfaces at least twice are used. You have to edit the script (at the bottom) to set the projection axis and grid step to appropriate values. Those values could be automatically set using the Python code of the inertia ellipsoid script I gave you earlier. Tested in Chimera version 1.2498 on a spherical surface. Tom Jeff wrote: > hi Tom, > > I'd like to compute the 'average distance' between two surfaces to > calculate the width of a cellular compartment (have attached an image, > the two surfaces delineating the compartment are colored blue). > > one way that has been suggested to me is to calculate the volume > between the two surfaces, and then just divide by a mean path length > along one of the surfaces. I know that chimera has a volume > calculation tool for an isosurface, and was wondering if I could use > the surfaces you see to do a volume calculation (and, if so, how I > would go about capping those surfaces to create a closed surface). If > able to calculate the volume that way, I could just use the path > length of a contour (which I have) that generated one of the two > surfaces to derive the "average width". > # ----------------------------------------------------------------------------- # Script to calculate average thickness of a slab defined by surfaces. # Adapted from mask command code for Jeff Triffo, March 18, 2008. # # Adapted version of masked_volume() from depthmask.py. # # Only uses first two surface layers along projection axis. # def average_thickness(projection_axis = (0,0,1), grid_step = 1.0, surfaces = None): # Use selected surfaces if none are passed in. if surfaces is None: from Surface import selected_surface_pieces plist = selected_surface_pieces() from Mask.depthmask import surface_geometry surfaces = surface_geometry(plist, tf = None, pad = None) # Determine transform from vertex coordinates to depth array indices from Mask.depthmask import orthonormal_frame fx,fy,fz = orthonormal_frame(projection_axis) from numpy import array, float32, intc, zeros tf = array(((fx[0], fx[1], fx[2], 0), (fy[0], fy[1], fy[2], 0), (fz[0], fz[1], fz[2], 0)), float32) / grid_step # Transform vertices to depth array coordinates. zsurf = [] tcount = 0 for vertices, triangles in surfaces: varray = vertices.copy() from Mask.depthmask import apply_transform apply_transform(tf, varray) zsurf.append((varray, triangles)) tcount += len(triangles) if tcount == 0: return 0,0,0,0,0 from Mask.depthmask import bounding_box vmin, vmax = bounding_box(zsurf) voffset = -(vmin - 0.5) tf[:,3] += voffset from _contour import shift_vertices for varray, triangles in zsurf: shift_vertices(varray, voffset) from math import ceil, floor dxsize = int(ceil(vmax[0] - vmin[0] + 1)) dysize = int(ceil(vmax[1] - vmin[1] + 1)) # Create depth arrays depth = zeros((dysize,dxsize), float32) tnum = zeros((dysize,dxsize), intc) depth2 = zeros((dysize,dxsize), float32) tnum2 = zeros((dysize,dxsize), intc) # Copy volume to masked volume at masked depth intervals. max_depth = 1e37 depth.fill(max_depth) tnum.fill(-1) from Mask.depthmask import surfaces_z_depth any = surfaces_z_depth(zsurf, depth, tnum, None, None) if not any: return 0,0,0,0,0 depth2.fill(max_depth) tnum2.fill(-1) surfaces_z_depth(zsurf, depth2, tnum2, depth, tnum) # Find thicknesses at grid points that intercept surfaces twice. dlist = [] for i in range(dysize): for j in range(dxsize): if tnum[i,j] != -1 and tnum2[i,j] != -1: d = (depth2[i,j] - depth[i,j]) * grid_step dlist.append(d) if len(dlist) == 0: return 0,0,0,0,0 from numpy import mean, std return mean(dlist), std(dlist), min(dlist), max(dlist), len(dlist) # ----------------------------------------------------------------------------- # projection_axis = (0,0,1) grid_step = 1.0 m, sd, mn, mx, n = average_thickness(projection_axis, grid_step) print ('Slab thickness along axis %s sampled at grid spacing %.3g' % (str(projection_axis), grid_step)) print 'Mean %.5g, sdev %.5g, min %.5g, max %.5g, samples %d' % (m,sd,mn,mx,n) from Accelerators.standard_accelerators import show_reply_log show_reply_log()

2 1

Requesting to solve my poblem
by Bharat Yadav 19 Mar '08

19 Mar '08

Hello Sir / Madam Good Evening My name is Bharat Yadav and I am perusing Master's Degree in Bioinformatics from Chaudhary Charan Singh Haryana Agriculrual University - Hisar (India). I am working here on Molecular Modeling. With a long time I am using UCSF Chimera. It is the one of wonderful Molecular visiualization software haivng some very peculear features. Respected Sir / Madam, In my present work I am facing a bit problem. Hoping form you to help regarding this. My problem is as follows. I have generated five models of protein. when I open all these modles these were overlapping each other. I want to view all these five models in a single panel non overlapping. I mean I want to view these 3D models in panel as follows ----------------------------------------- | | | | | | | Model 1 | Model 2 | | | | ----------------------------------------- | | | | | | | Model 3 | Model 4 | | | | ----------------------------------------- | | | | | | | Model 5 | Model 6 | | | | ----------------------------------------- Hope that you now easily understand what actually I want. Please Help me regarding this and mail me its solution or steps or commands for this task. Please free to ask any question. Thanks in anticipation Warm regards from Bharat Yadav

2 1

interface residues
by Francesco Malatesta 17 Mar '08

17 Mar '08

Hello, could anyone help me out with this problem. I would like to exclusively colour interface residues in a dimeric protein represented as spheres or surface. Is this possible? Thank you very much Francesco Malatesta

2 1

preferences - povray - keep input files doesn't
by Klaas Decanniere 17 Mar '08

17 Mar '08

For at least some versions of Chimera, the "keep pov-ray input files" option in the Favorites - Preferences- Pov-ray tab does not work ( .pov files are deleted after rendering during animation) This is true e.g for build 2491 2008/02/11 (Platform: linux2 windowing system x11). Is there a way to force this option? I would like to do some post processing on the .pov files before rendering. An option to generate an animation series .pov files without doing the actual rendering would be even better - how can I do that? Thanks for the help and kind regards, Klaas Decanniere

4 4

segmentation fault - surface rendering
by Michael DiMattia 13 Mar '08

13 Mar '08

Hello, I am trying to surface render a few different proteins within the same Chimera session and I keep encountering a segmentation faullt. I imagine this is due to a memory limit being reached, although I do not know if it is a Chimera parameter that can be increased/overriden. Instead of having the different macromolecules in the same pdb, I have actually split it up into many pdbs and opened them one at a time, surface rendering one at a time. This worked for awhile but it seems I can't even get that far now. Any advice or tips on what I can do? I realize surface rendering is very computationally intensive but I would love to get this to work! Thanks Mike DiMattia

3 2

[chimera-users]torsional angle
by 吴超 11 Mar '08

11 Mar '08

Hi, folks! I have a problem about the measurement of torsional angle. In the chimera users' guide about the command angle, as follows, it says that if I select the atoms simultaneously, the order information will get lost. How can I keep the order information since I need it to calculate the angle I want exactly? For example, in the following command I originally want to calculate the n-ca-c-n(182) dihedral, angle :181.a@n,ca,c:182.a@n but in fact what chimera gave me was may be c-ca-n-n(182). I want to calculate a lot of diheral information so I can not click one by one in the gui mode, I wonder is there any way that I can get what I want . Thanks! Usage: *angle* *atom1 atom2 atom3* [ *atom4* ] *Angle* reports the bond angle for three specified<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/midas/atom_spec.html…>atoms or the dihedral angle for four specified<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/midas/atom_spec.html…>atoms. The order of specification is important, but atoms need not be connected. The angle value in degrees is reported in the status line<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/chimerawindow.html#s…>and *Reply Log*<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/reply.html>. The atoms can be specified collectively using the word *selected*, *sel*, or *picked* if the current selection<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/selection.html>contains only the three or four atoms of interest; the order in which the atoms were selected<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/selection.html>(most likely picked<http://www.cgl.ucsf.edu/chimera/1.2199/docs/UsersGuide/selection.html#picks…>) is used. When order information is lacking (for example, the atoms were selected simultaneously), the angle actually measured may not be the one intended. There are no automatic updates if the angle changes. A new command must be issued to measure the changed angle. -- Chao Wu Currently: National Institute of Biological Sciences, Beijing Huang Niu's Lab http://www.nibs.ac.cn/ Tel: 80726688-8572 Address: Beijing ZhongGuanCun Life Science Park, NO.7 Science Park East Road, NIBS B427 Postcode: 102206 Life Science Honors Program, China Agricultural University PO.1055, NO.2 YuanMingYuan west road, Beingjing, 100094 P.R. China Tel: 86-10-62812484 E-mail: lynnwuchao(a)gmail.com

2 1

pdb format and charges
by Terry Lang 06 Mar '08

06 Mar '08

Hey Everyone, I would like to use Chimera to write charges for a pdb file in the b-factor column. I feel like this is possible but couldn't quite figure out how to do it. Sincerely, Terry -- P. Therese Lang Post Doc Alber Lab, UC Berkeley

2 1

one question about slicing
by Martin 06 Mar '08

06 Mar '08

Hi, I write in this mail to ask your great help on the slicing of MRC files. I want to slice a map in MRC format in half and save it as a new MRC file which only contains the remaining half map. However, it seems that the "Per-Model Clipping" function of Chimera can only work on the visualization mode, without connection to the "Save map as" function to attain a new map file. I am wodering if there is any other method to realize my intention. Thank you very much! Sincerely yours, Jian

2 1

Unit cell coordinates, Python / Chimera
by Tom Goddard 05 Mar '08

05 Mar '08

Hi Rachel, Attached is Python code that prints the unit cell axes of open PDB models to the reply log. You open the PDB models, then open this script, and the results appear in the reply log (menu Favorites / Reply Log), for example: 1a0m.pdb unit cell axes a axis = 44.400 0.000 0.000 b axis = 0.000 44.400 0.000 c axis = 0.000 0.000 23.500 I figured out the needed Chimera calls by looking at the Chimera Python code for the Unit Cell tool located in your Chimera distribution in chimera/share/UnitCell/__init__.py and I homed in on the show_outline_cb() function to quickly figure out the attached code. On the Mac this code is in Chimera.app/Contents/Resources/share/UnitCell/__init__.py and to look inside the Chimera.app folder click on its icon with the ctrl key held and select "Show Package Contents". Tom > *From: *Rachel Karchin > *Date: *March 4, 2008 5:42:36 PM PST > > Me again. Is there a way to get the coordinates of the unit cell > vertices or the plane equation from Chimera running through a python > script? > > Tx!! > > -- rk # Get currently opened PDB models from chimera import openModels, Molecule mlist = openModels.list(modelTypes = [Molecule]) # Print crystal unit cell axes for each molecule. from PDBmatrices.crystal import crystal_parameters, unit_cell_axes for m in mlist: a, b, c, alpha, beta, gamma, space_group, zvalue = \ crystal_parameters(m.pdbHeaders) a_axis, b_axis, c_axis = unit_cell_axes(a, b, c, alpha, beta, gamma) print m.name, 'unit cell axes:' print ' a axis = %8.3f %8.3f %8.3f' % tuple(a_axis) print ' b axis = %8.3f %8.3f %8.3f' % tuple(b_axis) print ' c axis = %8.3f %8.3f %8.3f' % tuple(c_axis)

1 0

Step through trajectory from command line?
by Kristina Furse 05 Mar '08

05 Mar '08

Hi- Can you advance a trajectory by one frame from the command line, or do you have to use the controls in the MD Movie panel? Thanks, Kristina -- Kristina Furse Postdoctoral Research Associate 262 Stepan Chemistry Hall Notre Dame, IN 46556 (574)631-3904

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Graphics cards for Mac
by Tom Goddard 04 Mar '08

04 Mar '08

Here's a comparison of Chimera graphics benchmarks for the current standard PowerMac graphics versus the top-of-the-line graphics: Radeon HD 2600 - no additional cost Quadro FX 5600 - $2850 additional cost Surfaces and meshes: 1.8x faster Volume solid style: size 443**3 vs 325**3. Quadro system was limited 32-bit main memory address space. Molecule: Neglible difference for 34000 atom model in wire, stick, ball and stick, ribbon, sphere styles. The Quadro card has 1.5 Gbytes of memory and will probably have significantly higher performance on solid style volume rendering if the Chimera volume display code is optimized. Probably adding more main memory will not help because the limitation is the 32-bit address space (a limit of Mac OS graphical applications). The Quadro card did not correctly display volume data in solid style with 3d textures (solid rendering 2d texture option turned off) -- displayed a chessboard pattern. Did not test 3d textures on Radeon card. Tom

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scens/movies rendered with povray
by Klaas Decanniere 03 Mar '08

03 Mar '08

Hello, The option to make movies using povray works nice and easy, so I want to push the boundaries a bit :-) - the standard texture included in the .pov files has a very simple finish - is there an easy way to include a spiced-up version? - when not using a "wait" command, several movements (roll, move, scale) are combined. When using the wait command, movements become separated with a small "hesitation" before the second movement starts. Is there a way to minimize this hesitation? Thanks, Klaas P.S.: if you know why powerpoint would play a movie fine 3 or 4 times in a row and then fail after that (nothing else changes, except maybe time), please let me know.

4 3

saving positions
by William Jeffrey Triffo 03 Mar '08

03 Mar '08

hello, if I have used 'savepos' to save several orientations in a chimera session, is there a way to list these positions if I have forgotten what I named some of them? thanks, -Jeff

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Re: [Chimera-users] longer bonds in image
by Elaine Meng 03 Mar '08

03 Mar '08

Hi Bala, This is an expected behavior of Chimera: the ribbon is a smoothed path that does not go exactly through the atom positions. When ribbon is shown, the default is to simply draw the longer or shorter bonds where the ribbon is farther from or closer to the displayed atoms (ribose/base or amino acid side chain) than are the backbone atoms that the ribbon represents. However, there are ways to change the behavior: (A) use the command "ribbackbone" to allow display of both backbone atoms and ribbon. This will not make any bonds look longer or shorter, but it is usually ugly because the ribbon is not in the same place as the backbone atoms. http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/ribbackbone.html (B) with Ribbon Style Editor, "Residue Class" section, you can set which atoms control the ribbon path and which are hidden automatically (by default, without using "ribbackbone") when ribbon is shown: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/ribbonstyle/ ribbonstyle.html 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 P.S. you can send attachments such as images to chimera-users, but the message will not appear until the moderator has a chance to approve it... just be patient and it will be sent! On Mar 2, 2008, at 9:00 PM, bala wrote: > -----Original Message----- > From: bala > Sent: Fri 2/29/2008 12:13 PM > To: chimera-users(a)cgl.ucsf.edu > Subject: longer bonds in image > > Hi all, > > Thank you for the suggestions for my previous query. > > When the ribbons are displayed for the backbone of a RNA molecule. > Some of the bonds look longer than usual. Herewith i have attached > the image of a RNA molecule in which residues colored in cyan have > some bonds longer in appearance. Kindly help me to get this of this. > > Thanks, > Bala

1 0

surface "holes"
by Fabian Gmail 29 Feb '08

29 Feb '08

Hi all, I enjoy very much using chimera, I have a question regarding surfaces. When I am working on a multi chain protein complex, and I want to present only one chain as surface and the others as ribbon or sticks, oftenly the surface present "holes" on the contact points with the ribbon. I understand they represent contact points between the chains, but I don't like how the surface looks like. Is there a way to avoid this? (I do that but uploading another copy of the chain). Thanks a lot, Fabian -- Fabian Glaser, PhD Bioinformatics Knowledge Unit, The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology Haifa 32000, ISRAEL Web: http://bku.technion.ac.il Email: fglaser(a)tx.technion.ac.il Tel: +972-(0)4-8293701 Cel: +972-(0)54-4772396

2 1

longer bonds in image
by bala 28 Feb '08

28 Feb '08

Hi all, Thank you for the suggestions for my previous query. When the ribbons are displayed for the backbone of a RNA molecule. Some of the bonds look longer than usual. Herewith i have attached the image of a RNA molecule in which residues colored in cyan have some bonds longer in appearance. Kindly help me to get this of this. Thanks, Bala

1 0

Re: [Chimera-users] command line mode
by snoze pa 28 Feb '08

28 Feb '08

Hi Eric, Is there some API with examples of chimera available. I am trying to add hydrogen in previous script. I tried cmdAddH and simpleAddhydrogens but it is not working. I am trying to put hydrogen and then charge to each ligand in the database. May be later I will call mmtk minimization from chimera itself to minimize each ligand. thanks in advance s

3 2

calculating interphosphate distance
by bala 28 Feb '08

28 Feb '08

Dear chimera users, i) Greetings. I have a trajectory of 1000 conformations of a RNA molecule. I want to see the distribution of interphosphate distance. say i want to see the P-P distance of the residue 3 paired with a residue 38 in the opposite strand. Is it possible in anyways. ii) Suppose when i source a file from command line option : source dist, chimera nicely takes the distance commands in the file and displays the distances in the GUI. Is it possible to send the output to a file rather than seeing in GUI. Thanks, Bala

2 1

distance in log
by 吴超 28 Feb '08

28 Feb '08

Hope it helps... And thanks Elaine and Eric again! :) ---------- Forwarded message ---------- From: 吴超 <lynnwuchao(a)gmail.com> Date: 2008/2/23 Subject: [Chimera-users] distance To: Eric Pettersen <pett(a)cgl.ucsf.edu> Cc: Elaine Meng <meng(a)cgl.ucsf.edu>, Chimera BB <chimera-users(a)cgl.ucsf.edu> Thanks very much, Elaine and Eric! Both of methods worked very well... On Sat, Feb 23, 2008 at 4:00 AM, Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > In particular, if you have a script (name "dist.com" for instance) > that sets up your distance measurements, something like: > > dist :12@c :17@c > dist :14@c :19@c > > Then you could run chimera like this: > > chimera --nostatus --nogui pdb:1gcn dist.com printDist.py > > to produce: > > #0:12.A@C <-> #0:17.A@C 8.74043923381 > #0:14.A@C <-> #0:19.A@C 8.19707020831 > > on standard output. You could redirect the output into a file named > "dist.out" with: > > chimera --nostatus --nogui pdb:1gcn dist.com printDist.py > dist.out > > --Eric > > On Feb 22, 2008, at 11:40 AM, Elaine Meng wrote: > > > Hi! > > Eric has kindly provided a python script (attached at the bottom) > > that will write all the current distance measurements to the Reply > > Log. Just open the python file with Chimera and it will happen. > > > > Alternatively, depending on your situation, you could use > > "findclash," as discussed in these chimera-users messages a few > > months ago: > > > > http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-November/ > > 002061.html > > http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-November/ > > 002069.html > > http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-November/ > > 002070.html > > > > 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 > > > > On Feb 21, 2008, at 5:24 PM, 吴超 wrote: > > > >> Thanks, Elaine! > >> The problem is that I want to automatically calculate a number of > >> distances in non-gui interface, and sent the date to a file, just > >> like the logfile. > >> So is there a chance that I can achieve it using chimera? > >> > >> On Fri, Feb 22, 2008 at 1:00 AM, Elaine Meng <meng(a)cgl.ucsf.edu> > >> wrote: > >> > >> The distances are listed in a separate dialog - choose "Tools... > >> Structure Analysis... Distances" from the menu to open that dialog. > >> You can adjust the number of decimal places in the measurement, and > >> there is a "Save" button if you want to save distances or other > >> measurements to a text file. > > > > <printDist.py> > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > -- Chao Wu Currently: National Institute of Biological Sciences, Beijing Huang Niu's Lab http://www.nibs.ac.cn/ Tel: 80726688-8572 Address: Beijing ZhongGuanCun Life Science Park, NO.7 Science Park East Road, NIBS B427 Postcode: 102206 Life Science Honors Program, China Agricultural University PO.1055, NO.2 YuanMingYuan west road, Beingjing, 100094 P.R. China Tel: 86-10-62812484 E-mail: lynnwuchao(a)gmail.com -- Chao Wu Currently: National Institute of Biological Sciences, Beijing Huang Niu's Lab http://www.nibs.ac.cn/ Tel: 80726688-8572 Address: Beijing ZhongGuanCun Life Science Park, NO.7 Science Park East Road, NIBS B427 Postcode: 102206 Life Science Honors Program, China Agricultural University PO.1055, NO.2 YuanMingYuan west road, Beingjing, 100094 P.R. China Tel: 86-10-62812484 E-mail: lynnwuchao(a)gmail.com

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Re: [Chimera-users] minimize command
by snoze pa 27 Feb '08

27 Feb '08

Elaine, I guess i can use either 'minimize' or "addh and addcharge" otherwise it will run the antechamber twice. *minimize is working fine but i can not save the result in mol2 format using COMMAND option. I try wrtiemol2 but it is not accepting it as a command. save is also not saving in mol2 format. *Any help, thanks in advance. s * * On Wed, Feb 27, 2008 at 5:48 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > Hi Conrad, > From looking at the documentation, sounds like you can't use the > minimize command with any nondefault settings of Dock Prep, addh, and > add charge. Is that correct? > > It would be nice if it could tell that you already added hydrogens > and charges to your liking and skip those steps. However, since this > is all done via Dock Prep, that may or may not be possible. > 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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POV-Ray Export
by Greg Williams 27 Feb '08

27 Feb '08

I would like to render my files externally in POV-Ray, but I get error messages. As a test, I set the leucine zipper in wire mode and exported the file. I opened POV-Ray, turned on antialiasing and rendered at 640x480. I immediately get the following: Possible Parse Error: Could not find file 'transforms.inc' File zipper.pov line 6 Parse Warning: Check that the file is in a directory specifed with a +L switch or 'Library_Path=' .INI item. Standard include files are in the include directory or folder. Please read your documentation carefully. File zipper.pov line 6 I cut the line ³#include ³transforms.inc² and rendered again, and I get a new set of parsing errors, which include a couple errant bracket symbols that I managed to fix, at which point I get: Parse Error: Expected 'object or directive', undeclared identifier 'Axis_Rotate_Trans' found instead File zipper.pov line 1322 So I cut the ending lines of the file: Axis_Rotate_Trans(<0.000000, 0.000000, 1.000000>, 0.000000) translate <0.000000, 0.000000, 0.000000> } } Now the render works. I guess I should be happy with that, but I¹m wondering what it was I cut from the file. Any help here? Thanks, Greg

2 1

command line mode
by snoze pa 26 Feb '08

26 Feb '08

Dear Chimera Users, How can I use chimera in --nogui mode to screen 1000 compunds from ZINC database and save them in to mol2 format. Is there any script so that I can convert preselected 1000 compound from ZINC database and convert them t o mol2 format so that I can use them in DOCK program. thanks in advance

3 5

Making an omnimax POVray movie
by Kristina Furse 26 Feb '08

26 Feb '08

Hi- We're interested in using Chimera to prepare POVray files for a movie to be shown on a hemispherical dome. The first part of the movie will be a 360 degree rotation of a DNA/drug complex showing water occupancy around the drug, and the second half will come from an AMBER MD trajectory. We've figured out the content and rendering. The two remaining issues are that the camera must be changed from "perspective" to "omnimax" (fisheye), and the extensive rendering time that will be required for the large system at very high resolution (4096x4096). Here is our plan: 1. Use a command-line script to rotate the system and export the scene to x3d files. 2. Use per-frame scripting in MD movie to export each trajectory frame to x3d files. 3. Use x3d2pov to translate into *.pov files. 4. Change the camera from perspective to omnimax in each .pov file. 5. Render the individual images in parallel on our cluster using povray (different version than the one that ships with Chimera). 6. Compress to jpeg. 7. Assemble movie as .mov (format compatible with projection system in the dome). Does anyone have a better idea? I'm assuming that I can't change the camera to omnimax from within Chimera? Thanks for any suggestions! Kristina -- Kristina Furse Postdoctoral Research Associate 262 Stepan Chemistry Hall Notre Dame, IN 46556 (574)631-3904

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[chimera-users] --nogui
by 吴超 25 Feb '08

25 Feb '08

Hi, folks! I came across with a problem when using chimera --nogui file.cmd > data.log the file.cmd is as follows: open /home/lynn/project/hivrt_pdb/holo_without_mutation/1C1C.pdb findclash :.het@C1 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C2 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C3 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C4 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C5 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C6 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@S overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C7 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C12 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@CF overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@CH overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@CI overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C11 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@O11 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@N8 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@C9 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@O9 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@N10 overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@CA overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@OB overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@CC overlap -1 hbond 0 ignoreIntraRes true log true findclash :.het@CD overlap -1 hbond 0 ignoreIntraRes true log true If i use the graphic version and read the cmd file, it worked quite well and I can find all I need in the reply log. But when it came to the nogui version, the data file only contains the result of the first two lines of the cmd file. That is open /home/lynn/project/hivrt_pdb/holo_without_mutation/1C1C.pdb findclash :.het@C1 overlap -1 hbond 0 ignoreIntraRes true log true Results are: Opening 1C1C.pdb... 1 model opened Opened 1C1C.pdb containing 1 model, 7997 atoms, and 1096 residues Allowed overlap: -1 H-bond overlap reduction: 0 Ignore overlap between atoms separated by 4 bonds or less Ignore intra-residue overlaps 5 overlaps atom1 atom2 overlap distance #0:999.het@C1 #0:100.A@CD1 -0.352 4.112 #0:999.het@C1 #0:100.A@CD2 -0.643 4.403 #0:999.het@C1 #0:188.A@CD2 -0.723 4.363 #0:999.het@C1 #0:188.A@CB -0.883 4.643 #0:999.het@C1 #0:188.A@CG -0.989 4.479 Error in the shell is as follows: $ /usr/local/chimera/bin/chimera --nogui /home/lynn/cmd/1C1C.cmd > /home/lynn/project/data/distance/1C1C.dist Traceback (most recent call last): File "/usr/local/chimera/share/__main__.py", line 65, in ? value = chimeraInit.init(sys.argv) File "/usr/local/chimera/share/chimeraInit.py", line 358, in init replyobj.reportException( File "CHIMERA/share/chimera/replyobj.py", line 610, in reportException File "CHIMERA/share/chimera/replyobj.py", line 438, in nogui_message ValueError: I/O operation on closed file $ Could anyone give me hand? I am really frustrated! Thanks in advance... -- Chao Wu Currently: National Institute of Biological Sciences, Beijing Huang Niu's Lab http://www.nibs.ac.cn/ Tel: 80726688-8572 Address: Beijing ZhongGuanCun Life Science Park, NO.7 Science Park East Road, NIBS B427 Postcode: 102206 Life Science Honors Program, China Agricultural University PO.1055, NO.2 YuanMingYuan west road, Beingjing, 100094 P.R. China Tel: 86-10-62812484 E-mail: lynnwuchao(a)gmail.com

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NOT ABLE TO VIEW SURFACE USING PHYRE MODEL DATA
by nyyount＠cox.net 25 Feb '08

25 Feb '08

Hi, I have not been able to view my Phyre pdb files using Chimera�s surface view. I get the error code -1073741785 and am immediately shut out of the program. I am not a computer person � yet. Are there any quick fixes that I can add to my Phyre generated PDB files to be able to view them in �surface� view? I�m very pleased with Chimera and have used it for all of the molecular graphics for our next publication. I would like to be able to view my Phyre models using the same software. Thank you! Nannette Y. Yount, Ph.D. Harbor-UCLA

3 2

save manipulated electron density maps in spider
by Jan-Christian Schuette 25 Feb '08

25 Feb '08

Dear Chimera Developers, I quite often have to manipulate electron density maps in the spider format. When using chimeras volume eraser function, it doesn't allow me to save the new map back to spider or another easy-to-convert file format (such as brix or ccp4). I would be great if you could add such a feature in the next version of the software. Best regards, Jan-Christian Schuette

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Re: [Chimera-users] distance
by Elaine Meng 22 Feb '08

22 Feb '08

Hi! Eric has kindly provided a python script (attached at the bottom) that will write all the current distance measurements to the Reply Log. Just open the python file with Chimera and it will happen. Alternatively, depending on your situation, you could use "findclash," as discussed in these chimera-users messages a few months ago: http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-November/ 002061.html http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-November/ 002069.html http://www.cgl.ucsf.edu/pipermail/chimera-users/2007-November/ 002070.html 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 On Feb 21, 2008, at 5:24 PM, 吴超 wrote: > Thanks, Elaine! > The problem is that I want to automatically calculate a number of > distances in non-gui interface, and sent the date to a file, just > like the logfile. > So is there a chance that I can achieve it using chimera? > > On Fri, Feb 22, 2008 at 1:00 AM, Elaine Meng <meng(a)cgl.ucsf.edu> > wrote: > > The distances are listed in a separate dialog - choose "Tools... > Structure Analysis... Distances" from the menu to open that dialog. > You can adjust the number of decimal places in the measurement, and > there is a "Save" button if you want to save distances or other > measurements to a text file.

3 2

Driving matchAtoms from the IDLE
by Jean-Didier Maréchal 22 Feb '08

22 Feb '08

Hi Guys, I'd like to superpose two inorganic complexes using two differently "ordered" atom sets. My compound has quite similar substructures but I am sure at all what is the best "ordered" selection of atom pairs to align. Therefore, I'd like to make a "extensive" search (with an heuristic approach to define...) passing by the idle. I am unfortunately missing something before getting to this point! Lets say that I just want to align the nitrogen atoms of the my two structures. I have: import chimera import numpy from chimera import match from chimera import runCommand runCommand("select #1@N=") an1=chimera.selection.currentAtoms() runCommand("select #0@N=) an2=chimera.selection.currentAtoms() chimera.match.matchAtoms(an1,an2) And then it's when I am already stuck! the resulting prompt does not provide mistake an gives: chimera.match.matchAtoms(an1,an2) (<_chimera.Xform object at 0x9463ef8>, 0.034256915079603358) But how this results can be send to the graphical window? I guess I have to use the Xform object, but I can not clearly understand how to do this. Thanks for any help! JD On Thu, 2008-02-21 at 12:00 -0800, chimera-users-request(a)cgl.ucsf.edu wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Re: distance (Elaine Meng) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 21 Feb 2008 09:00:37 -0800 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] distance > To: "??" <lynnwuchao(a)gmail.com> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <0E85C396-8C7D-4182-A029-5C0155245C3A(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed > > Hi! > > The distances are listed in a separate dialog - choose "Tools... > Structure Analysis... Distances" from the menu to open that dialog. > You can adjust the number of decimal places in the measurement, and > there is a "Save" button if you want to save distances or other > measurements to a text file. > > 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 > > > > > On Feb 20, 2008, at 11:38 PM, ?? wrote: > > > Hi, folks, > > I select two atoms and measured their distance using the command > > distance and can see the exact distance value in the graphic > > interface, but when I go the log file i can not find it. > > Can anybody give me a hand and tell me why can I find it? Thanks.. > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 58, Issue 24 > *********************************************

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placing a helium atom at a given position.
by Jean-Didier Maréchal 22 Feb '08

22 Feb '08

Hi again, that follows an e-mail exchange with Eric a while ago. I am trying to place a given atom (for the moment, helium is fine) to given x,y,z coordinates. You told me that the new BuildStructure module could do that, unfortunately after having imported the module import BuildStructure when I do BuildStructure.placeHelium(res,model=0,position=13.2909,75.4474,25.4248) I have SyntaxError: non-keyword arg after keyword arg I tried different argumentations of this but I can't have it working, if you can tell me how to do this, that would be perfect. All the best, JD some time ago Eric On Thu, 2008-02-21 at 12:00 -0800, chimera-users-request(a)cgl.ucsf.edu wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Re: distance (Elaine Meng) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 21 Feb 2008 09:00:37 -0800 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] distance > To: "??" <lynnwuchao(a)gmail.com> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <0E85C396-8C7D-4182-A029-5C0155245C3A(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed > > Hi! > > The distances are listed in a separate dialog - choose "Tools... > Structure Analysis... Distances" from the menu to open that dialog. > You can adjust the number of decimal places in the measurement, and > there is a "Save" button if you want to save distances or other > measurements to a text file. > > 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 > > > > > On Feb 20, 2008, at 11:38 PM, ?? wrote: > > > Hi, folks, > > I select two atoms and measured their distance using the command > > distance and can see the exact distance value in the graphic > > interface, but when I go the log file i can not find it. > > Can anybody give me a hand and tell me why can I find it? Thanks.. > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 58, Issue 24 > *********************************************

2 1

managing bond order
by Victor Kenyon 21 Feb '08

21 Feb '08

hi all, typically when i import a paired back active site of a protein, chimera wants to connect atoms that should not be connected. is there a way to select bonds that violate a certain bond length so i can remove them? or a possible work around? thanks for your help. victor Victor A. Kenyon kenyon(a)chemistry.ucsc.edu 831.252.7667.

2 1

distance
by 吴超 21 Feb '08

21 Feb '08

Hi, folks, I select two atoms and measured their distance using the command distance and can see the exact distance value in the graphic interface, but when I go the log file i can not find it. Can anybody give me a hand and tell me why can I find it? Thanks..

2 1

modifying presets
by glenn millhauser 20 Feb '08

20 Feb '08

Hi Folks, Is there a way to edit the Presets to include additional protein features? Specifically, I work with quite a few disulfide rich proteins and it would be great to select the Preset Interactive 1 and have it automatically draw Cys side chains with disulfide links. Many thanks, glenn Glenn L. Millhauser Department of Chemistry & Biochemistry UC Santa Cruz Santa Cruz, CA 95064 831 459 2176 voice 831 566 3337 cell 831 459 2935 fax http://chemistry.ucsc.edu/~glennm http://www.chemistry.ucsc.edu/faculty/millhauser.html

2 4

Re: [Chimera-users] [chimera-dev] change hand ?
by Tom Goddard 20 Feb '08

20 Feb '08

Hi Stefan, You can flip the hand of the map by making the grid spacing negative along one axis. Chimera wasn't intended to do this so I'm not sure everything will work correctly. To make this change use the volume dialog Coordinates panel and change voxel size from (for example) 0.37 to 0.37 0.37 -0.37. The three numbers are grid plane spacing along the x, y, z axes. If they are all the same Chimera just shows one number. In Chimera 1.2470 the volume surface will become dark. To remedy this use the volume dialog Surface and Mesh options panel and turn off "two-sided surface lighting". A current Chimera daily build will not have that problem. Chimera won't correctly save the flipped map. So this is not an ideal way to proceed. I don't know of software that will write out the flipped map though it must exist. Tom Stefan Backstrom wrote: > Hi. > > Is it possible to flip the hand of a cryo-EM map in chimera ? > > Best wishes, > > Stefan Bäckström > Medical Biochemistry and Biophysics > Umeå University > Sweden > > _______________________________________________ > Chimera-dev mailing list > Chimera-dev(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-dev >

2 2

volume rendering depth issue with multiple volumes (segmented layers)
by William Jeffrey Triffo 19 Feb '08

19 Feb '08

hello, I remember past posts mentioning depth issues when rendering multiple volumes. I have several layers (6) that I have segmented out individually. Last night, they appeared to render 'in order' (the layers are parallel, and up to 6 thus overlap if rotated into the correct view). this morning, though, I notice that 'volume 2' is rendering 'on top' of everything else. is there a way I can trick this to work, or is there something I may be missing / clicked wrong? thanks, -Jeff -- ------------------------------------------------------------- Jeff Triffo Auer Group, Donner Lab, Lawrence Berkeley National Laboratory Raphael Group, Bioengineering Department, Rice University Medical Scientist Training Program (MSTP), Baylor College of Medicine phone (Berkeley): 510-486-7940 fax (Berkeley): 510-486-6488

2 4

menssage error
by DRT/BA - Elias Silva dos Santos 19 Feb '08

19 Feb '08

Hi!! I am preparing a molecule for docking that he has two centers of iron sulphur [ 4FE-4S]+2 and one molecule of FAD. When trying to place loads I am recebeno error messages (DOCK Prep). As I must proceed to decide the problem Elias

2 1

Mac OSX install issue: SOLVED
by Greg Williams 19 Feb '08

19 Feb '08

Thanks for the help. An upgrade from X11 1.1.1 to 1.1.3 solved the problem. GW

1 0

Raytracing
by Bernard Heymann 19 Feb '08

19 Feb '08

Hi I'm trying to use povray directly from Chimera and everything works. However, the isosurface of my density comes out practically black, even though the clipping plane is rendered fine. I played a bit with lighting, but that does not seem to make a difference. Could you give me some guidance? I can send an output picture if needed. Bernard Heymann Rm 1515, 50 South Dr, NIH, Bethesda, 20892-8025 Tel 301-451-8241, Fax 301-480-7629

3 2

Mac OSX install issue
by Greg Williams 19 Feb '08

19 Feb '08

I am running OSX 10.4.10 on an iMac with a 2.16 GHz Intel Core 2 Duo, 1 GB 66h MHz DDR2 SDRAM. I have installed X11 1.1.1 XFree86 4.4.0. I have downloaded the current production release of Chimera for Mac X11. The application doesn't open, either on a double click from the desk top or from the dock. I have also tried the Snapshot release dated 2-11-8, with the same result. The application will not open. I have also tried the Mac OSX (Aqua) version of 6-21-7. This version does open, and it works well, in limited doses. However, it is very unstable and closes spontaneously after a few minutes of work. Any ideas what may be incompatible between the X11 versions and my Mac? Thanks, Greg Williams

3 2

surface color and coloring particular residues
by Michael DiMattia 19 Feb '08

19 Feb '08

hello, Is there a way to both color a surface-rendered protein by radius AND simultaneously color certain residues of the same chain with a distinct color? I have figured out how to do each one of these tasks, but can't seem to get both colorings to remain at the same time on the same protein. If I color by radius using "surface color" and then decide to highlight a particular residue, the particular residue is indeed colored, but at the expense of losing the color by radius to whatever color the protein was before that. thanks. mike

2 1

Viewing mode
by James Fethiere 19 Feb '08

19 Feb '08

Hi, I'm trying to save an image of an EM map with atomic models fitting in and can't get pov-ray to write-out the displayed image. Using the side view panel, I cut out part of the surface and models to get the view I want. When I save the image without pov-ray, I get what is displayed but when I try using the pov-ray option, I get the full map and models without the clipping I imposed using the side view mode. What would be the right procedure? Thanks James

2 1

color by radius and other color simultaneously
by Michael DiMattia 18 Feb '08

18 Feb '08

hello, Is there a way to both color a surface-rendered protein by radius AND simultaneously color certain residues of the same chain with a distinct color? I have figured out how to do each one of these tasks, but can't seem to get both colorings to remain at the same time on the same protein. If I color by radius using "surface color" and then decide to highlight a particular residue, the particular residue is indeed colored, but at the expense of losing the color by radius to whatever color the protein was before that. thanks. mike

1 0

selection of different part of the protein through the sequence prompt
by Jean Didier Pie Marechal 16 Feb '08

16 Feb '08

Hi guys, I'd like to select two precise beta strands of my prot and I thought it would be easier to do so from the sequence editor. Unfortunately, I can't find a way to select different parts of the same protein in the sequence editor; I alwys select the full length between first and last selected residues whatever combo I use (shift, ctrl and so on). Is it possible to do this in the sequence editor? Cheers, JD Dr. Jean-Didier Maréchal Professor Lector 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 ----- Missatge original ----- De: chimera-users-request(a)cgl.ucsf.edu Data: Dimecres, Febrer 13, 2008 9:00 pm Assumpte: Chimera-users Digest, Vol 58, Issue 15 > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Split into models (Sadler, Evan) > 2. Re: Split into models (Elaine Meng) > 3. Opaque volume planes (Tom Goddard) > 4. Re: Opaque volume planes (William Jeffrey Triffo) > 5. Re: Opaque volume planes (Tom Goddard) > > > -------------------------------------------------------------------- > -- > > Message: 1 > Date: Tue, 12 Feb 2008 17:51:30 -0600 > From: "Sadler, Evan" <ESADLER(a)dom.wustl.edu> > Subject: [Chimera-users] Split into models > To: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> > Message-ID: <C3D78D22.18B15%esadler(a)dom.wustl.edu> > Content-Type: text/plain; charset="iso-8859-1" > > Recent email address change caused the first try to bounce, so I > resent it. > > I've loaded a file (2rjp.pdb) with 4 chains and want to split it > into 4 > models so I can align them. But "split" returns: > > unrecognized command: "split" > > What am I doing wrong? > > Evan > > -- > J. Evan Sadler, M.D., Ph.D. > Howard Hughes Medical Institute > Washington University > 660 S. Euclid Ave., Box 8022 > St. Louis, MO 63110 > Tel: 314-362-9067 > FAX: 314-454-3012 > email: esadler(a)im.wustl.edu > > > > > ------------------------------ > > Message: 2 > Date: Tue, 12 Feb 2008 16:09:22 -0800 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Split into models > To: "Sadler, Evan" <ESADLER(a)dom.wustl.edu> > Cc: chimera BB <chimera-users(a)cgl.ucsf.edu> > Message-ID: <84C5F9DD-BED6-4476-B29C-F39C322D4BEB(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > Hi Evan, > You must be using a version of Chimera older than the "split" > command. If you use the documentation that came with your download > > (opened from the Help menu) it should be fairly synchronized with > your software and you won't get confused by features you don't > have! > However, in this case, just get a newer version. > > The pages at our web site under http://www.cgl.ucsf.edu/chimera/ > docs/UsersGuide/ > > are "development documentation," which I am constantly changing as > Chimera changes. It will generally have newer things than your > downloaded software. > > The pages under http://www.cgl.ucsf.edu/chimera/current/docs/ > UsersGuide/ > > are documentation for the most recent production release (currently > > Nov 2007) and I see it also lists "split". So to use that feature > you can get that production release: > http://www.cgl.ucsf.edu/chimera/download.html#production > > There are also much newer "daily builds" although they are > essentially untested and exist mainly to provide access to the very > > latest developments. > http://www.cgl.ucsf.edu/chimera/download.html#production > > I just tried your structure in the production release and last > night's daily build; "split" worked in both, so you should be all set! > 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 12, 2008, at 3:51 PM, Sadler, Evan wrote: > > > Recent email address change caused the first try to bounce, so I > > resent it. > > > > I've loaded a file (2rjp.pdb) with 4 chains and want to split it > > into 4 > > models so I can align them. But "split" returns: > > > > unrecognized command: "split" > > > > What am I doing wrong? > > > > Evan > > > > -- > > J. Evan Sadler, M.D., Ph.D. > > Howard Hughes Medical Institute > > Washington University > > 660 S. Euclid Ave., Box 8022 > > St. Louis, MO 63110 > > Tel: 314-362-9067 > > FAX: 314-454-3012 > > email: esadler(a)im.wustl.edu > > > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > ------------------------------ > > Message: 3 > Date: Tue, 12 Feb 2008 17:41:06 -0800 > From: Tom Goddard <goddard(a)cgl.ucsf.edu> > Subject: [Chimera-users] Opaque volume planes > To: William Jeffrey Triffo <triffo(a)rice.edu>, "'Chimera BB'" > <chimera-users(a)cgl.ucsf.edu> > Message-ID: <47B24AB2.3060501(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi Jeff, > > The trouble obtaining opaque volume planes is not related to > volume > plane display being built into the volume dialog. It is related to > a > change I made in how transparency is handled in solid mode back in > Aug 2007. > > Today I changed transparency in "solid" style volume rendering so > it > is easier to obtain completely opaque data planes. In tonight's > builds > (if they succeed, may not since we are switching to Python 2.5 > today) > you can obtain completely opaque volume planes by using the > "Brightness > and Transparency" panel of the volume dialog to set transparency to > 0. > This transparency value represents the fraction (0-1) of the depth > of > the volume required to produce opacity to the degree indicated by > the > height of the yellow curve on the histogram. In other words it > modulates the overall transparency. But until today it was > arbitrarily > deciding not to modulate the transparency if this depth was less > than > one grid spacing. This meaning of the transparency factor was > introduced in August 2007, and prior to that the transparency > factor > just scaled the opacity given by the yellow curve. > > Tom > > Jeff wrote: > > hi Tom, > > > > in the older (plug-in) volume planes tool, I was able to generate > > images that were opaque planes. I don't seem to be able to do > this > > anymore, even with transparency = 0. is there a way for me to do > this > > in the current Chimera? > > > > ------------------------------ > > Message: 4 > Date: Tue, 12 Feb 2008 17:47:37 -0800 > From: William Jeffrey Triffo <triffo(a)rice.edu> > Subject: Re: [Chimera-users] Opaque volume planes > To: "'Chimera BB'" <chimera-users(a)cgl.ucsf.edu> > Message-ID: <47B24C39.10306(a)rice.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > thanks, > > do you know when tonight's builds will go through, I will test it > at > that point to see if the functionality made it in > > -Jeff > > > Tom Goddard wrote: > > Hi Jeff, > > > > The trouble obtaining opaque volume planes is not related to > volume > > plane display being built into the volume dialog. It is related > to a > > change I made in how transparency is handled in solid mode back > in Aug > > 2007. > > > > Today I changed transparency in "solid" style volume rendering > so it > > is easier to obtain completely opaque data planes. In tonight's > > builds (if they succeed, may not since we are switching to Python > 2.5 > > today) you can obtain completely opaque volume planes by using > the > > "Brightness and Transparency" panel of the volume dialog to set > > transparency to 0. This transparency value represents the > fraction > > (0-1) of the depth of the volume required to produce opacity to > the > > degree indicated by the height of the yellow curve on the > histogram. > > In other words it modulates the overall transparency. But until > today > > it was arbitrarily deciding not to modulate the transparency if > this > > depth was less than one grid spacing. This meaning of the > > transparency factor was introduced in August 2007, and prior to > that > > the transparency factor just scaled the opacity given by the > yellow > > curve. > > > > Tom > > > > Jeff wrote: > >> hi Tom, > >> > >> in the older (plug-in) volume planes tool, I was able to > generate > >> images that were opaque planes. I don't seem to be able to do > this > >> anymore, even with transparency = 0. is there a way for me to do > this > >> in the current Chimera? > > > > > > -- > ------------------------------------------------------------- > Jeff Triffo > Auer Group, Donner Lab, Lawrence Berkeley National Laboratory > Raphael Group, Bioengineering Department, Rice University > Medical Scientist Training Program (MSTP), Baylor College of Medicine > phone (Berkeley): 510-486-7940 > fax (Berkeley): 510-486-6488 > > > > ------------------------------ > > Message: 5 > Date: Tue, 12 Feb 2008 18:10:01 -0800 > From: Tom Goddard <goddard(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Opaque volume planes > To: William Jeffrey Triffo <triffo(a)rice.edu> > Cc: 'Chimera BB' <chimera-users(a)cgl.ucsf.edu> > Message-ID: <47B25179.5050005(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > The Chimera nightly builds usually run around 9 pm pacific standard > time > (california). The nightly build download web page has the date for > each > build, and that will not be updated if code checked in during the > day > does not compile. Code changes checked in before about 8 pm makes > it > into that night's build. > > http://www.cgl.ucsf.edu/chimera/alpha-downloads.html > > Tom > > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 58, Issue 15 > ********************************************* >

2 1

Chimera user, about 'turn' command
by Aguang Dai 15 Feb '08

15 Feb '08

Dear Mr./Ms. I'm a Chimera user in FSU. I would like to use Chimera to build some models. I used 'turn' command to rotate the model around the z axis. The command and option was: turn z 27.6923. The model is from a PDB file. But the result was that it should have be, not what I wanted. The atoms should be always in the circle centered in the Z axis, respectively. So my question is: When Chimera open a PDB file recording a protein structure, whether the coordinate axis is exactly the same as that in the PDB file? Thank you for your information in advance. Best, Daniel

3 2

zone tool in volume rendering
by William Jeffrey Triffo 14 Feb '08

14 Feb '08

I've been using the new mask tool to extract features along surfaces, which is useful in its own right for generating separate maps of segmented areas. but, if I wish to color a region around a surface (or between surfaces) without generating a new map, I am not sure how to do this - the 'zone' and 'color zone' tools in Volume viewer expect atoms or marker files. I had thought about loading multiple files of these surface regions after segmenting them out, each with their own color, but loading them together produces the ordering problem with the volume rendering. also, loading multiple volumes consumes a lot of memory and I run short of memory. is there currently a way to color arbitrary regions in a volume rendering? for example, rendering all data within 60 A of a surface with a different color than the rest of the volume, or coloring a region between two surfaces a different color, analogous to the 'sandwich' option of the mask tool. thanks, -Jeff

2 1

save volume histogram transfer function
by William Jeffrey Triffo 14 Feb '08

14 Feb '08

hello, is there a way for me to save the histogram transfer function that is displayed in Volume Viewer? I see that I can write down where the nodes are placed as these values appear in the "Level" dialog, but do not see a place to input magnitude (or write it down) of each node on the line. Ideally, I would just like to save it out, to apply the identical transform to multiple segmented areas of a volume. thanks, -jeff

2 1

Per-model clipping plane flickering
by Tom Goddard 14 Feb '08

14 Feb '08

Hi Jeff, I think you need to increase the "cap to clip plane distance" in the Surface Capping dialog from its default value of 0.001 to maybe 0.01 or 0.1. I guess you have surface capping turned on. Sometimes the clip plane partially clips the surface cap causing a fractured appearance of the cap. The OpenGL clip plane is offset from the cap by a small amount to prevent this but the needed displacement depends on the precision of the OpenGL depth buffer. Chimera should figure out the right value for this offset but currently it is specified by the user. Tom Jeff wrote: > hi Tom, > > I am getting odd output using the per-model clipping plane - I have a > volume loaded w/ precomputed subsamplings, and have generated a > surface depiction of the volume. when I enable the per-model clipping > plane, there is a lot of blinking in the model at the interface with > the per-model clipping plane. > > this volume is a membrane that I masked out using contours (as I > explained a couple of emails ago, where I have a bunch of contours > plotted along a surface, and then use the zone tool along those > contours). this means that there are a lot of zeros where the masked > volume ends; could that be part of the problem? > > I am using Chimera build 2492, MacBookPro 2GB (identical model to > yours), and Leopard with the latest X11 patch. > > best, > > -Jeff >

1 0

Opaque volume planes
by Tom Goddard 12 Feb '08

12 Feb '08

Hi Jeff, The trouble obtaining opaque volume planes is not related to volume plane display being built into the volume dialog. It is related to a change I made in how transparency is handled in solid mode back in Aug 2007. Today I changed transparency in "solid" style volume rendering so it is easier to obtain completely opaque data planes. In tonight's builds (if they succeed, may not since we are switching to Python 2.5 today) you can obtain completely opaque volume planes by using the "Brightness and Transparency" panel of the volume dialog to set transparency to 0. This transparency value represents the fraction (0-1) of the depth of the volume required to produce opacity to the degree indicated by the height of the yellow curve on the histogram. In other words it modulates the overall transparency. But until today it was arbitrarily deciding not to modulate the transparency if this depth was less than one grid spacing. This meaning of the transparency factor was introduced in August 2007, and prior to that the transparency factor just scaled the opacity given by the yellow curve. Tom Jeff wrote: > hi Tom, > > in the older (plug-in) volume planes tool, I was able to generate > images that were opaque planes. I don't seem to be able to do this > anymore, even with transparency = 0. is there a way for me to do this > in the current Chimera?

2 2

Split into models
by Sadler, Evan 12 Feb '08

12 Feb '08

Recent email address change caused the first try to bounce, so I resent it. I've loaded a file (2rjp.pdb) with 4 chains and want to split it into 4 models so I can align them. But "split" returns: unrecognized command: "split" What am I doing wrong? Evan -- J. Evan Sadler, M.D., Ph.D. Howard Hughes Medical Institute Washington University 660 S. Euclid Ave., Box 8022 St. Louis, MO 63110 Tel: 314-362-9067 FAX: 314-454-3012 email: esadler(a)im.wustl.edu

2 1

selection shadow is fixed
by jean-francois menetret 11 Feb '08

11 Feb '08

Recompiling the driver for the graphical card took care of the "selection shadow" Jean-Fran�ois M�n�tret, PhD Boston University School of Medicine Physiology and Biophysics Department 700 Albany Street W315 Boston, MA 02118 Email: menetret(a)bu.edu Mailing address: 715 Albany Street On Mon, 11 Feb 2008, chimera-users-request(a)cgl.ucsf.edu wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. selection shadow (jean-francois menetret) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 11 Feb 2008 08:49:42 -0500 (EST) > From: jean-francois menetret <menetret(a)bu.edu> > Subject: [Chimera-users] selection shadow > To: chimera-users <chimera-users(a)cgl.ucsf.edu> > Message-ID: <Pine.A41.4.63.0802110846190.146120(a)acsrs3.bu.edu> > Content-Type: text/plain; charset="x-unknown" > > > I am using the latest nightly build installed on our linux machine. If I > select a PDB and move it around, the selection leaves a "shadow" behind > (see attached snapshot). > Thanks > > > > Jean-Fran?ois M?n?tret, PhD > Boston University School of Medicine > Physiology and Biophysics Department > 700 Albany Street W315 > Boston, MA 02118 > Email: menetret(a)bu.edu > Mailing address: 715 Albany Street >

2 1

Dual display Mac problem moving Chimera window
by Tom Goddard 11 Feb '08

11 Feb '08

Jeff reports that with 2 displays on Mac OS 10.5 the Chimera window gets stuck when being dragged from one display to the other. Fixed by updating X11. Jeff wrote: > hi Tom, > > I thought since you also have a MacBookPro you might know the answer > to this question - I just bought a 24" monitor to extend the display > on my MBP (running Leopard). for all my other applications, I am able > to drag the application window onto the adjacent desktop space that > now exists on the new monitor (am still using the screen on my laptop > as well). however, the chimera window "gets stuck" - after I launch > it, the window spawns on my laptop screen, and when I try to move it > onto the new monitor, it stops halfway and I can't drag it any further. > > is there a properties file or something that Chimera / X uses to set > the bounds on the desktop? I took a screenshot but it saved 2 separate > files (one for each screen); the new 24" screen is set up on the left > side of the MBP. > Jeff wrote: > hi Tom, > > I downloaded the latest X11 update from macosforge (xquartz project) > and this relieved the Chimera window location problem, am now able to > move the window onto my attached 24" screen. > > -Jeff >

1 0

selection shadow
by jean-francois menetret 11 Feb '08

11 Feb '08

I am using the latest nightly build installed on our linux machine. If I select a PDB and move it around, the selection leaves a "shadow" behind (see attached snapshot). Thanks Jean-Fran�ois M�n�tret, PhD Boston University School of Medicine Physiology and Biophysics Department 700 Albany Street W315 Boston, MA 02118 Email: menetret(a)bu.edu Mailing address: 715 Albany Street

1 0

split-map
by Gatsogiannis, Christos 08 Feb '08

08 Feb '08

Hello chimera team, is there any memory-limitation for the split-map tool? When i perform a segmentation of a density-map larger than ~100MB i always get a chimera-error. In order to perform the segmentation, i have to coarse the density-map with a factor of 2, as example in imagic, and then split-map works fine with the new map. The result is of course density maps with a lower resolution. My Linux-PC has 4GB of memory and my first thought was that this should be enough for the segmentation of the density map as example in 10 parts (10x100=1GB). Is there any way to circumvent this problem and perform the segmentation with the original map? Thanks Christos Gatsogiannis Christos Dipl.Biol. Cryo-EM Lab Institut for Zoology Johannes Gutenberg University 55128, Mainz Germany Tel: +49(0)6131-39-23091

2 1

regd. DMS
by Vinay Kumar 08 Feb '08

08 Feb '08

Hello all, I had installed DMS previously. And recently upgraded my OS to fedora 8. When i try to recompile dms this is the following error i get. I did not face this the previous time!! could anyone guide me?? Regards Vinay Following is the error ----- [hpws@localhost dms]$ make cd libpdb ; make OPT="-O" make[1]: Entering directory `/home/hpws/dms/libpdb' cc -O -c -o pdb_read.o pdb_read.c pdb_read.c:25:20: error: stdio.h: No such file or directory pdb_read.c:26:20: error: ctype.h: No such file or directory pdb_read.c:27:21: error: string.h: No such file or directory In file included from pdb_int.h:20, from pdb_read.c:28: pdb.h:516: error: expected ')' before '*' token pdb.h:518: error: expected ')' before '*' token In file included from pdb_read.c:37: read_format.i:19: error: 'NULL' undeclared here (not in a function) In file included from pdb_read.c:45: pdbrun6_read.i:45: error: initializer element is not constant pdbrun6_read.i:45: error: (near initialization for 'pdbrun6[26]') pdbrun6_read.i:46: error: initializer element is not constant pdbrun6_read.i:46: error: (near initialization for 'pdbrun6[27]') pdbrun6_read.i:47: error: initializer element is not constant pdbrun6_read.i:47: error: (near initialization for 'pdbrun6[28]') pdbrun6_read.i:48: error: initializer element is not constant pdbrun6_read.i:48: error: (near initialization for 'pdbrun6[29]') pdb_read.c:59: error: expected ')' before '*' token pdb_read.c: In function 'pdb_read_string': pdb_read.c:304: warning: incompatible implicit declaration of built-in function 'memset' pdb_read.c:556: warning: incompatible implicit declaration of built-in function 'strncpy' pdb_read.c:913: warning: incompatible implicit declaration of built-in function 'sscanf' pdb_read.c:978: warning: incompatible implicit declaration of built-in function 'sscanf' pdb_read.c:992: warning: incompatible implicit declaration of built-in function 'sscanf' pdb_read.c:1027: warning: incompatible implicit declaration of built-in function 'sscanf' pdb_read.c:1047: warning: incompatible implicit declaration of built-in function 'sscanf' pdb_read.c:1076: warning: incompatible implicit declaration of built-in function 'sscanf' pdb_read.c:1094: warning: incompatible implicit declaration of built-in function 'sscanf' make[1]: *** [pdb_read.o] Error 1 make[1]: Leaving directory `/home/hpws/dms/libpdb' make: *** [pdb] Error 2

2 1

clipping: solids or interior surfaces
by Ian Yarbrough 07 Feb '08

07 Feb '08

Hello, Is there any way to color the interior face of a surface (when exposed by clipping) a different color or shade than the outside surface? Or a way to show the interior as a volume instead of a cavity? Essentially I'm looking for the same thing as this fellow describes in his post on the following date: *Andrew Jewett* aij at physics.ucsb.edu <chimera-users%40cgl.ucsf.edu?Subject=%5BChimera-users%5D%20clipping%20%28interior%20surfaces%20and%20solids%29&In-Reply-To=Pine.LNX.4.44.0502252312570.5796-100000%40localhost.localdomain> *Mon Feb 28 16:56:34 PST 2005* http://www.cgl.ucsf.edu/pipermail/chimera-users/2005-February/000287.html He describes it much more elegantly than I can. Was this feature was ever implemented? Thanks and cheers, Ian Yarbrough Texas A&M University Biochem/Biophysics Dept 832-858-9278

3 2

locating models in maps by unit cell transformations
by Trevor Sewell 07 Feb '08

07 Feb '08

Hi, It often turns out that the atomic model you create in O needs to be transformed by a crystallographic symmetry operation in order to fit into the map created by refmac. In O this is no problem because the map automatically covers the bit of model you put in the center of your screen. However this does not seem to happen in Chimera. Is there an easy way to make the map cover the model (i.e. without working out what the transformation is and then creating a transformed pdb file)? Many thanks Trevor

3 3

using IDLE
by Ben Keshet 07 Feb '08

07 Feb '08

Hi, I am interested in performing the same actions several times on several different structures. For example: open a file, select the histidines, delete them, save and close. Is IDLE the right tool for that? I opened the python shell (Tools-> General Controls-> IDLE) but could not open files or manipulate them using the shell. I have no knowledge in python. What is the best way to write scripts to execute commands repeatedly? If IDLE is the tool, how can use it to do that? Is there a written source for that? Do I need to master python first? Many thanks, Ben

3 7

clipping related models identically
by Eric Pettersen 06 Feb '08

06 Feb '08

Raven Huang asks (paraphrased): > I have four related structures that I want to show in cutaway view, > with the cut being in the same place in all the structures. How > can I do that? The technique varies depending on whether you are clipping using the global clip planes (i.e. the ones shown in the Side View), or with per-model clip planes (from the Per-Model Clipping tool). Both techniques share the same setup step though: open all your models and get the parts you care about superimposed. If the starting coordinates are already "in the same reference frame" then you don't have to do anything but open the models. Otherwise you will have to superimpose them either with the MatchMaker tool or the "match" command. There is a discussion of using those here: http://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/tutorials/ images.html#matching To view just one of the structures at a time, use the Model Panel (Favorites->Model Panel) and use the buttons in the Shown column (or the Show Only button in the button list) to show one structure/ surface. Now for adjusting the clip plane... Global clipping: open the Side View and adjust the near clip plane until it is cutting where you want it to. Per-model clipping: use the Per-Model Clipping tool to adjust the clip plane of the visible model until it is cutting where you want it to. Then choose one of the other models you want to cut from Per- Model Clipping's "Model:" menu. Enable clipping and click the "Align plane" button once you have chosen the original model in the menu next to the button. The model clip planes will now be aligned. Once the models are all clipped, you can either show then individually (the Model Panel again) and save separate images, or move them apart using the "move" command and save one combined image. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

Planes feature in the Volume Viewer
by William Jeffrey Triffo 05 Feb '08

05 Feb '08

hi, when using the Planes tool in Volume Viewer, are the planes numbered from 0 or 1? I loaded a contour using the IMOD import, where I had drawn the contour on slice 12 of a volume; however, it appears that the plane that transects the contour in Chimera is '11' when using the Planes tool. I tried to test the enumeration by exceeding bounds (150 slices are in the volume, so was expecting an error for an entry of '150' if it was enumerated from zero), but it appears that slice indices outside the range of the loaded volume just default to the limit in either direction (typing in '200' just sets it to the highest-enumerated slice). -- ------------------------------------------------------------- Jeff Triffo Auer Group, Donner Lab, Lawrence Berkeley National Laboratory Raphael Group, Bioengineering Department, Rice University Medical Scientist Training Program (MSTP), Baylor College of Medicine phone (Berkeley): 510-486-7940 fax (Berkeley): 510-486-6488

2 1

Contact/clash detection for HETATMs
by Jonathan Magasin 05 Feb '08

05 Feb '08

Hello, I'm trying to use the clashes/contacts tool to explore valid phi/psi angles for L- and D-Ala (as part of a homework assignment; developing a Ramachandran plot for each). The tool worked great for L-Ala but does not report any contacts for D-Ala. (For each, I've snipped just the relevant sections out of a larger PDB. I'm using default params for collision detection, with detection calculated for any movement.) The difference in the PDB's for L-Ala and D-Ala is that the latter are in HETATM records. I did include the CONNECT info (to explicitly tell Chimera how HETATMs bond) but that did not help. Perhaps there's something else I must include, or some modification I can make to the HETATMS (element labeling?) so that collision detection will work as with peptides? Or is this a known limitation? (Is there a list of known limitations? I'm a new user.) I'm not Note that the distance tool works for D-Ala. If I can get collision detection to work, it take much less time. Thanks in advance. -Jonathan

2 1

Aligning two residues same name
by Elaine Meng 05 Feb '08

05 Feb '08

> Changing residue name works. Deleted membrane, saved pdb without > membrane. > Loaded the two models. Command line: match :XXX :YYY Hi Francesco, You can still use the name without changing it, for example open 4hhb open 4cpp preset apply interactive 1 match #1:hem #0:hem.a ~ribbon This matches the single heme residue of 4cpp (#1) to the chain A heme of 4hbb (#0 - it has four heme residues, in chains A-D). The protein parts are totally different but I just used this as an example because they both have heme. It takes a little time, but I recommend learning about the command- line specification language because it is used in so many commands, and can be very powerful yet flexible. http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/ frameatom_spec.html Or, for some quick hints see the examples on the second page of the "Quick Reference": http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/quickref.pdf 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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Re: [Chimera-users] [Dock-fans] How to get the charged mol for the ligand
by cpsosa＠comcast.net 04 Feb '08

04 Feb '08

Thanks. We tried that but after the hydrogens were added. We saved it and "vi" the mol2 file. I'll try this. -- Carlos P. Sosa -------------- Original message ---------------------- From: Eric Pettersen <pett(a)cgl.ucsf.edu> > I forgot, there's actually a fourth thing you can do: change the > atom type directly. Select the oxygen atom and open the command line > (Favorites->Command Line) and type: > > setattr a idatmType O3 sel > > which will set the selected atom's "idatmType" attribute to sp3 > oxygen ("O3"). > > Do this before hydrogens are added. > > --Eric > > Eric Pettersen > UCSF Computer Graphics Lab > http://www.cgl.ucsf.edu > > > On Feb 3, 2008, at 1:27 PM, Eric Pettersen wrote: > > > Hi Carlos, > > There are basically three things you can do: > > > > 1) Download the latest daily build and try that. I have been > > working hard on atom typing for ring systems recently (and am still > > working on it) and there's a pretty good chance that it will type > > (and therefore protonate) the phenyl oxygen correctly now. You > > get a daily build by going to the Chimera home page > > (www.cgl.ucsf.edu/chimera) and following the "Daily Builds" link. > > > > 2) Directly edit the structure (after adding hydrogens but before > > adding charges). Control-double-click the oxygen and select > > "Modify Atom" from the pop-up menu. In the resulting dialog change > > the element type to O, the geometry to tetrahedral, and the number > > of bonds to 2. You should also probably change the atom name field > > to be the same as what the atom's name is. Then click the Change > > button and the hydrogen will be added. > > > > 3) Before doing any processing, change the bond length. Control > > double-click on the C-O bond and choose "Set Bond Length" from the > > pop-up menu. Type in a bond length appropriate for a C-O single > > bond and then run the rest of your processing. > > > > --Eric > > > > Eric Pettersen > > UCSF Computer Graphics Lab > > > > On Feb 2, 2008, at 5:19 PM, cpsosa(a)comcast.net wrote: > > > >> > >> Hello, > >> > >> We have the opposite problem, our PDB has one oxygen that is part > >> of a phenyl group and after using addH in Chimera, hydrogen does > >> not get added to that oxygen. Is there a way to add hydrogen to a > >> single atom? using Chimera. For Chimera to add a hydrogen to > >> that O... perhaps making the C-O bond larger. > >> > >> Any suggestions? > >> > >> Thanks, > >> > >> -- > >> Carlos P. Sosa > >> > >> -------------- Original message ---------------------- > >> From: Eric Pettersen <pett(a)cgl.ucsf.edu> > >>> I assume this is IMZ from 1rv1? Chimera is adding a proton to > >>> the N3 > >>> nitrogen that it shouldn't. After adding hydrogens and before > >>> saying > >>> OK to the charge calculation, type this command to Chimera's command > >>> line to delete the extra hydrogen: > >>> > >>> del :IMZ@h3 > >>> > >>> --Eric > >>> > >>> Eric Pettersen > >>> UCSF Computer Graphics Lab > >>> http://www.cgl.ucsf.edu > >>> > >>> > >>>> I could not get the charges for my molecule (ligand in x-crystal > >>>> structure). how to do that? > >>>> I am getting the following error message. > >>>> I am using chimera to do these funtions. > >>>> > >>>> Running ANTECHAMBER command: C:\Program Files\Chimera\bin > >>>> \antechamber\exe\antechamber -i c:\docume~1\thomas\locals~1\temp > >>>> \tmpkzw4il\ante.in.mol2 -fi mol2 -o c:\docume~1\thomas\locals~1 > >>>> \temp > >>>> \tmpkzw4il\ante.out.mol2 -fo mol2 -c bcc -nc 1 -j 5 -s 2 > >>>> (IMZ) > >>>> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe > >>>> \bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o > >>>> ANTECHAMBER_BOND_TYPE.AC - > >>>> f ac -j part > >>>> (IMZ) > >>>> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe > >>>> \atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff > >>>> (IMZ) Total number of electrons: 351; net charge: 1 > >>>> (IMZ) INFO: Number of electrons is odd: 351 > >>>> (IMZ) Please check the total charge (-nc flag) and spin > >>>> multiplicity (-m flag) > >>>> Failure running ANTECHAMBER for residue IMZ > >>>> > >>>> > >>>> Thomas > >>> > >>> > >> > >> > >> > >> From: Eric Pettersen <pett(a)cgl.ucsf.edu> > >> Date: January 31, 2008 12:54:24 PM PST > >> To: dock-fans(a)docking.org > >> Subject: Re: [Dock-fans] How to get the charged mol for the ligand > >> > >> > >> I assume this is IMZ from 1rv1? Chimera is adding a proton to the > >> N3 nitrogen that it shouldn't. After adding hydrogens and before > >> saying OK to the charge calculation, type this command to > >> Chimera's command line to delete the extra hydrogen: > >> > >> del :IMZ@h3 > >> > >> --Eric > >> > >> Eric Pettersen > >> UCSF Computer Graphics Lab > >> http://www.cgl.ucsf.edu > >> > >> > >>> I could not get the charges for my molecule (ligand in x-crystal > >>> structure). how to do that? > >>> I am getting the following error message. > >>> I am using chimera to do these funtions. > >>> > >>> Running ANTECHAMBER command: C:\Program Files\Chimera\bin > >>> \antechamber\exe\antechamber -i c:\docume~1\thomas\locals~1\temp > >>> \tmpkzw4il\ante.in.mol2 -fi mol2 -o c:\docume~1\thomas\locals~1 > >>> \temp\tmpkzw4il\ante.out.mol2 -fo mol2 -c bcc -nc 1 -j 5 -s 2 > >>> (IMZ) > >>> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe > >>> \bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o > >>> ANTECHAMBER_BOND_TYPE.AC -f ac -j part > >>> (IMZ) > >>> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe > >>> \atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff > >>> (IMZ) Total number of electrons: 351; net charge: 1 > >>> (IMZ) INFO: Number of electrons is odd: 351 > >>> (IMZ) Please check the total charge (-nc flag) and spin > >>> multiplicity (-m flag) > >>> Failure running ANTECHAMBER for residue IMZ > >>> > >>> > >>> Thomas > >> > >> > >> _______________________________________________ > >> Dock-fans mailing list > >> Dock-fans(a)docking.org > >> http://blur.compbio.ucsf.edu/mailman/listinfo/dock-fans > >> > >> > > > > _______________________________________________ > > Chimera-users mailing list > > Chimera-users(a)cgl.ucsf.edu > > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users >

1 0

Fwd: Loading prmtop/mdcrd with partial workout
by Francesco Pietra 04 Feb '08

04 Feb '08

What I asked below has no sense. Deleting residues does not freed memory. Of course, because those residues can be resumed. francesco --- Francesco Pietra <chiendarret(a)yahoo.com> wrote: > Date: Fri, 1 Feb 2008 12:49:22 -0800 (PST) > From: Francesco Pietra <chiendarret(a)yahoo.com> > Subject: Loading prmtop/mdcrd with partial workout > To: chimera <chimera-users(a)cgl.ucsf.edu> > > I am experiencing difficulties with Amber ptraj in removing solvent/lipid/box > (i.e., unexpected problems of prmtop fitting after that, though I used a > prmtop > before creating solvent/lipid/box). > > Otherwise, I have memory problems with Chimera in loading such an extensive > MD > (many ns, in various coordinate files) with all the burden of > solvent/lipid/box. > > My question: is that feasible with Chimera to load a coordinate file, remove > solvent and lipid, load a second coordinate file, remove solvent and lipid, > and > so on for all coordinate files? > > Thanks > > francesco pietra > > > > ____________________________________________________________________________________ > Be a better friend, newshound, and > know-it-all with Yahoo! Mobile. Try it now. > http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ > > ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ

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Re: [Chimera-users] [Dock-fans] How to get the charged mol for the ligand
by Eric Pettersen 04 Feb '08

04 Feb '08

Hi Carlos, There are basically three things you can do: 1) Download the latest daily build and try that. I have been working hard on atom typing for ring systems recently (and am still working on it) and there's a pretty good chance that it will type (and therefore protonate) the phenyl oxygen correctly now. You get a daily build by going to the Chimera home page (www.cgl.ucsf.edu/ chimera) and following the "Daily Builds" link. 2) Directly edit the structure (after adding hydrogens but before adding charges). Control-double-click the oxygen and select "Modify Atom" from the pop-up menu. In the resulting dialog change the element type to O, the geometry to tetrahedral, and the number of bonds to 2. You should also probably change the atom name field to be the same as what the atom's name is. Then click the Change button and the hydrogen will be added. 3) Before doing any processing, change the bond length. Control double-click on the C-O bond and choose "Set Bond Length" from the pop-up menu. Type in a bond length appropriate for a C-O single bond and then run the rest of your processing. --Eric Eric Pettersen UCSF Computer Graphics Lab On Feb 2, 2008, at 5:19 PM, cpsosa(a)comcast.net wrote: > > Hello, > > We have the opposite problem, our PDB has one oxygen that is part > of a phenyl group and after using addH in Chimera, hydrogen does > not get added to that oxygen. Is there a way to add hydrogen to a > single atom? using Chimera. For Chimera to add a hydrogen to that > O... perhaps making the C-O bond larger. > > Any suggestions? > > Thanks, > > -- > Carlos P. Sosa > > -------------- Original message ---------------------- > From: Eric Pettersen <pett(a)cgl.ucsf.edu> >> I assume this is IMZ from 1rv1? Chimera is adding a proton to the N3 >> nitrogen that it shouldn't. After adding hydrogens and before saying >> OK to the charge calculation, type this command to Chimera's command >> line to delete the extra hydrogen: >> >> del :IMZ@h3 >> >> --Eric >> >> Eric Pettersen >> UCSF Computer Graphics Lab >> http://www.cgl.ucsf.edu >> >> >>> I could not get the charges for my molecule (ligand in x-crystal >>> structure). how to do that? >>> I am getting the following error message. >>> I am using chimera to do these funtions. >>> >>> Running ANTECHAMBER command: C:\Program Files\Chimera\bin >>> \antechamber\exe\antechamber -i c:\docume~1\thomas\locals~1\temp >>> \tmpkzw4il\ante.in.mol2 -fi mol2 -o c:\docume~1\thomas\locals~1\temp >>> \tmpkzw4il\ante.out.mol2 -fo mol2 -c bcc -nc 1 -j 5 -s 2 >>> (IMZ) >>> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe >>> \bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC - >>> f ac -j part >>> (IMZ) >>> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe >>> \atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff >>> (IMZ) Total number of electrons: 351; net charge: 1 >>> (IMZ) INFO: Number of electrons is odd: 351 >>> (IMZ) Please check the total charge (-nc flag) and spin >>> multiplicity (-m flag) >>> Failure running ANTECHAMBER for residue IMZ >>> >>> >>> Thomas >> >> > > > > From: Eric Pettersen <pett(a)cgl.ucsf.edu> > Date: January 31, 2008 12:54:24 PM PST > To: dock-fans(a)docking.org > Subject: Re: [Dock-fans] How to get the charged mol for the ligand > > > I assume this is IMZ from 1rv1? Chimera is adding a proton to the > N3 nitrogen that it shouldn't. After adding hydrogens and before > saying OK to the charge calculation, type this command to Chimera's > command line to delete the extra hydrogen: > > del :IMZ@h3 > > --Eric > > Eric Pettersen > UCSF Computer Graphics Lab > http://www.cgl.ucsf.edu > > >> I could not get the charges for my molecule (ligand in x-crystal >> structure). how to do that? >> I am getting the following error message. >> I am using chimera to do these funtions. >> >> Running ANTECHAMBER command: C:\Program Files\Chimera\bin >> \antechamber\exe\antechamber -i c:\docume~1\thomas\locals~1\temp >> \tmpkzw4il\ante.in.mol2 -fi mol2 -o c:\docume~1\thomas\locals~1 >> \temp\tmpkzw4il\ante.out.mol2 -fo mol2 -c bcc -nc 1 -j 5 -s 2 >> (IMZ) >> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe >> \bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC >> -f ac -j part >> (IMZ) >> (IMZ) Running: "C:\Program Files\Chimera\bin\antechamber"\exe >> \atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff >> (IMZ) Total number of electrons: 351; net charge: 1 >> (IMZ) INFO: Number of electrons is odd: 351 >> (IMZ) Please check the total charge (-nc flag) and spin >> multiplicity (-m flag) >> Failure running ANTECHAMBER for residue IMZ >> >> >> Thomas > > > _______________________________________________ > Dock-fans mailing list > Dock-fans(a)docking.org > http://blur.compbio.ucsf.edu/mailman/listinfo/dock-fans > >

1 1

Aligning two residues same name
by Francesco Pietra 04 Feb '08

04 Feb '08

Task: compare/align a single-residue molecule before docking (naked molecule, mol2 or pdb file) with same residue as ligand in a protein after docking/MD (pdb file of a snapshot for complex embedded in a bilayer membrane). Should I change the residue name in one of the two models? Same name poses to me problems. Or there is a direct way? Thanks francesco pietra ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ

2 1

Fwd: Aligning two residues same name
by Francesco Pietra 04 Feb '08

04 Feb '08

Changing residue name works. Deleted membrane, saved pdb without membrane. Loaded the two models. Command line: match :XXX :YYY How to put the difference in quantitative terms (rmsd)? Thanks francesco --- Francesco Pietra <chiendarret(a)yahoo.com> wrote: > Date: Mon, 4 Feb 2008 06:59:25 -0800 (PST) > From: Francesco Pietra <chiendarret(a)yahoo.com> > Subject: Aligning two residues same name > To: chimera <chimera-users(a)cgl.ucsf.edu> > > Task: compare/align a single-residue molecule before docking (naked molecule, > mol2 or pdb file) with same residue as ligand in a protein after docking/MD > (pdb file of a snapshot for complex embedded in a bilayer membrane). Should I > change the residue name in one of the two models? Same name poses to me > problems. Or there is a direct way? > Thanks > francesco pietra > > > > ____________________________________________________________________________________ > Be a better friend, newshound, and > know-it-all with Yahoo! Mobile. Try it now. > http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ > > ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ

2 1

Permission to use Chimera created image
by Seymour Yang 01 Feb '08

01 Feb '08

Hi, I wish to obtain permission to use one or two of the virus images shown on your Chimera image gallery (Semliki forest Virus and Sindbis Virus). We are writing a feature article about 3D molecular imaging and would like to include some Chimera images. May I ask whom to contact regarding permission and obtaining higher resolution files? Hope you can help. Seymour Seymour Yang Producer - Science Feature Stories Email: seymour(a)sciencephoto.com Website: www.sciencephoto.com Blog:http://sciencephoto.blogspot.com/

3 2

Loading prmtop/mdcrd with partial workout
by Francesco Pietra 01 Feb '08

01 Feb '08

I am experiencing difficulties with Amber ptraj in removing solvent/lipid/box (i.e., unexpected problems of prmtop fitting after that, though I used a prmtop before creating solvent/lipid/box). Otherwise, I have memory problems with Chimera in loading such an extensive MD (many ns, in various coordinate files) with all the burden of solvent/lipid/box. My question: is that feasible with Chimera to load a coordinate file, remove solvent and lipid, load a second coordinate file, remove solvent and lipid, and so on for all coordinate files? Thanks francesco pietra ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ

1 0

screening
by snoze pa 01 Feb '08

01 Feb '08

In continuation to my previous question, Is it possible to use chimera in virtual screening?

2 1

graphics card question (survey?)
by William Jeffrey Triffo 31 Jan '08

31 Jan '08

hello, anyone out there using a Radeon HD 2600 XT or GeForce 8800 GT? Just wanted to know if there are any driver issues out there that are known - these are the two 'lower-end' options on the current Mac Pro line, and I am evaluating that as a potential purchase (so technically, my question may only be relevant if you are also using a Mac machine). likewise, if you have a current-generation Mac (Tiger/10.4 or Leopard/10.5) and have bought a third-party card that you have had success with, I am all ears. best, -Jeff -- ------------------------------------------------------------- Jeff Triffo Auer Group, Donner Lab, Lawrence Berkeley National Laboratory Raphael Group, Bioengineering Department, Rice University Medical Scientist Training Program (MSTP), Baylor College of Medicine phone (Berkeley): 510-486-7940 fax (Berkeley): 510-486-6488

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fourier transforms
by Matt Shawkey 31 Jan '08

31 Jan '08

Hi, I'm doing fourier transforms of 3d volumes and noticed that they are computed in Chimera using only a small portion of the actual data available (e.g. 128 ^3 pixels rather than the 512^3 pixels in the volume). Is there a way to do a fourier transform using all of the available data? THanks, Matt

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Surface color
by James Fethiere 30 Jan '08

30 Jan '08

Hi, I'm using the volume path tracer and color zone to highlight regions of a map. I would like to display a model within this region but it is not visible when I color the region with color zone. How can I make this zone transparent but still a different color that the rest of the map? Thanks James

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Re: [Chimera-users] mac pro theoretical question
by Tom Goddard 29 Jan '08

29 Jan '08

Hi Jeff, I don't know much about any of the current Apple graphics cards (Radeon HD 2600 XT 256Mb, Nvidia GeForce 8800 GT 512Mb, Nvidia Quadro FX 5600 1.5Gb). My first concern would be whether bugs in the drivers for these cards are going to cause trouble in Chimera. We have a web page that lists problems with graphics drivers observed using Chimera: http://www.cgl.ucsf.edu/chimera/graphics/graphicsbugs.html#cards There was a recently reported problem (squashed atom spheres) with GeForce 8800 GTX (not GT) on Windows. The Apple driver may be much different. The Quadro FX 4500 which was Apple's high-end offering before the 5600 crashed with solid volume rendering. Don't know if the current 5600 would have the same problem -- but there is a fair chance it does. Chimera uses many different OpenGL calls and I'd guess 1 in 10 drivers exhibit bugs of varying severity when using Chimera. Some of Chimera performance is related to graphics card speed and memory, and some is related to CPU speed and memory. When the displayed models rotate slowly that is the graphics card except if you are using transparent volume surfaces or meshes which are sorted by depth on the CPU for every new view angle. Everything else is the CPU, main memory, memory cache performance, and hard-drive speed. Solid style volume rendering makes a lot of textures which usually will be stored in graphics card memory. More graphics card memory could make larger volume rotate faster because they fit on the card. 256^3 volumes (16 million voxels, 4 bytes per voxel) typically rotate at 10 frames per second with graphics memory sizes 128 Mb and up. Textures have to have power of 2 sizes so just knowing that can get you better performance if you trim your 550x550x100 region to 512x512x100 you'll get a factor of 4 speed-up. I don't know if a single application using one display can use more than one graphics card in Apple's multicard options. Chimera has no special code to do that. For large volume data, hard-drive speed, main memory size, and CPU speed are likely to be noticable factors in Chimera performance, each of about equal importance to graphics card speed. Tom > hi Tom, > > if you were considering a Mac Pro at some point in the future, what > graphics card would you pick when thinking of chimera (if you don't > mind peeking at some point at the list at > http://store.apple.com/1-800-MY-APPLE/WebObjects/AppleStore.woa/9354001/wo/… > > > are rendering bottlenecks in chimera largely a processor-limited thing > (and thus one of the 'lower end' cards listed would be fine), or > something that benefits dramatically from spending $2000 on a graphics > card (I am not in that kind of market, just wondering what kind of > decision you would make if evaluating that platform) > > best, > > -Jeff > > >

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average vs ensemble
by Rachel Scherer 29 Jan '08

29 Jan '08

Given that chimera doesn't calculate average NMR structures, this query may be outside the groups interests, but can anyone suggest what the appropriate protocol is when making aa-substitutions into an NMR structure: should an "average" be calculated (by averaging the atom coordinates across all the models in a PDB file that predates inclusion of the average into the database entry) or, should one use a representative from a cluster generated with "ensemble cluster" be chosen? Or an average of the representatives of the clusters? Or, the cluster representative that best matches the calculated average? -- Rachel Scherer rachel(a)bio.umass.edu Biology Department (413)545-2825 vox UMASS Amherst (413)545-3243 fax

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coordinates
by hsosa＠aecom.yu.edu 25 Jan '08

25 Jan '08

Hi, I am trying to rotate a molecule around a 3D density map. I had already saved the coordinates of the molecule relative to the map. However if I rotate the pdb file (creating a new pdb file with the rotated molecule) by rotating the coordinates around the origin (0,0,0) the new molecule is rotated around a a center that does not coincide with the center of the map. So I am confused about what are the relative positions of the origin for the map and pdb file. If I have an atom with pdb coordinates 0,0,0 should this atom appear at the center of the density map ?. Thanks Hernando -- ----------------------------------- Hernando Sosa Dept. of Physiology and Biophysics Albert Einstein College of Medicine 1300 Morris Park Av. Bronx NY 10461 phone (718) 430-3456 FAX (718) 430-8819 email hsosa(a)aecom.yu.edu -----------------------------------

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Re: [Chimera-users] Save a transformed density map
by Thomas Goddard 24 Jan '08

24 Jan '08

Hi Keren, Chimera has a resampling capability for extracting regions of a map that aren't aligned with the axes. It doesn't work well in the case you want. So I've made a Chimera command that will do what you want. If your the map you wish to save in the new orientation has id number 0 (listed next to the name of the map in volume dialog), and the map you fit into has id 1 you would use the command: vop #0 resample onGrid #1 The vop stands for "volume operation". (Use menu Favorites / Command Line to type commands.) This will create the new map which will appear in the volume dialog and can be saved with the volume dialog File / Save map as... (or using a command like "volume #2 save /tmp/newmap.mrc"). The vop command with the resample operation will be in tonight's builds of Chimera (assuming they succeed). http://www.cgl.ucsf.edu/chimera/alpha-downloads.html Tom Keren Lasker wrote: > hey Tom, > > I need to save the transformed map for other calculations. Is there a > resampling option in chimera? if not I guess that I can use the output > transformation matrix generated by fit map2map - right? > > thanks, > Keren. > On Jan 24, 2008, at 3:27 PM, Thomas Goddard wrote: > >> Hi Keren, >> >> You can save the Chimera session to preserve the orientation of one >> map fit into another. >> >> If you want to write a new map so that when it is loaded in Chimera >> and other software it will be at the correct place in the map it was >> fit into that is harder. The problem is that none of the map file >> formats provide for a positioning transformation in the header. So it >> would be necessary to resample the map that you fit on the grid of the >> map you fit into. Resampling interpolates data values and can degrade >> map quality. Do you want to do that? >> >> Tom >

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volume visualization
by Enrico Malito 24 Jan '08

24 Jan '08

Hello, I am trying to visualize a map as Volume (ccp4 format map calculated with VOIDOO in NEWZD then converted with MAPMAN) and somehow the map in chimera results shifted with respect to the corresponding pdb model (in a completely different place). If I open same pdb and map file in other visualization programs they are actual in the right position (map into the cavity of the enzyme). I'm opening the map from the Volume Viewer-->File-->Open map Am I doing something wrong? Thanks, EM -- Enrico Malito Ben-May Department for Cancer Research Center for Integrative Science, W423J The University of Chicago, 929 E. 57th Street, Chicago, IL, 60637 Tel: 773-702-4608 Fax: 773-702-6260 http://home.uchicago.edu/~emalito

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Save a transformed density map
by Keren Lasker 24 Jan '08

24 Jan '08

hello, How can I save a transformed map after using the fit map2map option? The "save map" option saves it in its original transformation. thank you, Keren.

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Chimera batch surface exporter
by Trent Grover 24 Jan '08

24 Jan '08

Hi Everyone, I'm pretty new to Chimera, but I'm working on an animation project that requires quite a few proteins and molecules. To speed up the process, I'd like to create a batch converter/exporter script to do the following: Open a PDB file Generate a multiscale model at a specified resolution Export the model out as a VRML or OBJ file I think I can do this using a Chimera command file, but I was hoping someone could point me in the right direction for some of the relevant command line syntax. Is it possible to control the multiscale model tool via command line (I know I can launch the dialog, but can I change the parameters and execute)? Is there a reference somewhere for the command line parameters for the multiscale models tool? What is the command line export command? Where can I find an OBJ exporter (there are references to it in the mailing list archive)? Any help would be greatly appreciated. Thanks, Trent BTW - I have a suggestion for improvement of Chimera. Add a command history window (or modify the existing one) that echoes out the command line text that is equivalent to any command executed via the Chimera user interface. Maya has this functionality and it is wonderful for anyone who is trying to figure out how to script a process that they know how to execute via the various menus.

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Re: [Chimera-users] Surface representation
by Elaine Meng 24 Jan '08

24 Jan '08

> Hi, > I would like to know if there is a way to build a surface > representation from a pdb file of a dummy atom saxs model in > chimera. The file consist only of CA atoms. I could simulate this > by increasing the vdw radius but the model becomes way to big. > Thanks > James Hi James, You can use Multiscale Models to make a contour surface that encloses the "atoms." The tricky part may be adjusting the contour surface parameters to get the desired smoothness and enclosed total volume. At least in my tests, Chimera did not like the columns in your file after the B-factor column, so I made a version with those removed and opened it with "File... Open" before proceeding. I will send you that file in a separate message. (1) for purposes of comparison to the surface, I displayed the atoms as spheres with the radius 3.75 (this value was given in comments in the file) using the following commands: setattr a radius 3.75 rep sphere You can show the command line with Favorites... Command Line. (2) started Multiscale Models (under Tools... Higher-Order Structure), clicked the "Make models" button near the bottom. This generates the contour surface but hides the spheres. To also show the spheres, Ctrl-click on the surface to select it, and then in the "Style" line of the dialog, choose "Show also.. Spheres". To see spheres inside the surface, make it transparent; set Transparency to some fraction, say 0.3. (3) Then you can fiddle with the contour surface parameters in the Multiscale Models dialog. Many are hidden but can be shown by checking the box next to "..." I got a fairly decent enclosure of the spheres with all default parameters except setting the "Threshold atom density" for "CA only" to 0.0006 instead of the default 0.002. You could also fiddle with the smoothing parameters and resolution if that is not good enough. If you have some idea of what total volume the surface should enclose, that can be evaluated with Measure Volume and Area (under Tools... Volume Data). 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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Re: [Chimera-users] Chimera-users Digest, Vol 57, Issue 24
by Jonathan Hilmer 22 Jan '08

22 Jan '08

POV-Ray also works extremely well as a distributed job. This site has some basic discussion of some of the distributed POV options: http://columbiegg.com/httpov/?p=why Jonathan > Today's Topics: > > 1. (no subject) (jean-francois menetret) > 2. Re: Flip handedness of map (Tom Goddard) > 3. VRML alpha vs 1-alpha (Nils Becker) > 4. Re: VRML alpha vs 1-alpha (Greg Couch) > > > ------------------------------ > > Message: 4 > Date: Tue, 22 Jan 2008 10:37:54 -0800 (PST) > From: Greg Couch <gregc(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] VRML alpha vs 1-alpha > To: Nils Becker <nils.becker(a)ens-lyon.fr> > Cc: chimera-users(a)cgl.ucsf.edu > Message-ID: <Pine.OSF.4.63.0801220934340.1761700(a)guanine.cgl.ucsf.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed > > On Tue, 22 Jan 2008, Nils Becker wrote: > > > Hi, > > > > I found information on the web site that VRML models use > > 1-alpha blending for transparency, and that that looks ugly. > > I agree. > > > > Now I have externally generated VRML files including transparency. > > > > Is there a way to get nice (normal) transparency rendering of these > > models in chimera? > > > > e.g. editing the vrml files, converting them to another format or some > > option inside chimera? > > > > Thanks for any help, cheers, Nils > > The VRML transparency is 1-alpha, because alpha is an opacity value. So > that is just an alternative way of saying that same thing, and is not the > reason it is worse. > > The reason VRML transparency is worse is that there is no sorting within > the VRML shapes, so the blending of transparent objects has to be > drawing-order independent, so VRML uses additive blending. > > The simpliest solution would be to live with chimera's current depiction > and use the Save Image dialog to generate a ray-traced version. The > ray-traced version will be much nicer (and take a lot longer to compute, > try using the POV-Ray 3.7 beta on a multi-core computer to speed things > up). > > The other solution, is to write some Python code and use the _surface > module's Surface_Model and Surface_Group classes. That is, convert each > VRML object into a triangulated surface, a Surface_Group, and put all of > the Surface_Groups into one Surface_Model. All surfaces within one > Surface_Model are sorted so that the transparency is correct for more than > one overlapping surface (unlike the transpareny in chimera between > models that only works for one level of transparency). You can see > examples that use the _surface module in the GraspSurface, IMOD, > Icosahedron, and Intersurf modules (and others) in the CHIMERA/share > directory of your installation. > > If you have any questions about the _surface module, please ask them on > the chimera developers mailing list, chimera-dev(a)cgl.ucsf.edu. > > Greg Couch > UCSF Computer Graphics Lab > > > ------------------------------ > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > End of Chimera-users Digest, Vol 57, Issue 24 > ********************************************* >

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VRML alpha vs 1-alpha
by Nils Becker 22 Jan '08

22 Jan '08

Hi, I found information on the web site that VRML models use 1-alpha blending for transparency, and that that looks ugly. I agree. Now I have externally generated VRML files including transparency. Is there a way to get nice (normal) transparency rendering of these models in chimera? e.g. editing the vrml files, converting them to another format or some option inside chimera? Thanks for any help, cheers, Nils

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(no subject)
by jean-francois menetret 21 Jan '08

21 Jan '08

In older versions of Chimera, it was possible to change the handedness of a map with a minus sign for the pixel size of the axis. How do you do that in the newer version ? Jean-Fran�ois M�n�tret, PhD Boston University School of Medicine Physiology and Biophysics Department 700 Albany Street W315 Boston, MA 02118 Email: menetret(a)bu.edu Mailing address: 715 Albany Street

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visualizing density map
by francesco zonta 20 Jan '08

20 Jan '08

Good morning. I have some problem in visualizing a ccp4 density map with chimera. I can see only a small slab of the map, but i need to visualize a larger reagion. How can I enlarge the visualized volume? thank you for the help Dr. Francesco Zonta

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Re: [Chimera-users] visualizing density map
by Tom Goddard 18 Jan '08

18 Jan '08

Hi Francesco, Your map contains only the crystal asymmetric unit. Coot is able to replicate that asymmetric unit (using the 4 space group symmetries and unit cell translation symmetries) to show the map for a bigger region of the crystal. http://www.ysbl.york.ac.uk/~emsley/coot/doc/chapters/user-manual_6.html#SEC… Chimera is not able to do that replication. Chimera can only display the part of the map present in the file. You might be able to export a map from Coot that covers a larger region but I do not know how. This replication of the crystal asymmetric unit is a nice feature and I'll add it to the list of requested features for Chimera. Tom francesco zonta wrote: > Hi thomas, here is how I can see the map with coot > This is a cubic box of 60 angstrom. [Image deleted] > The problem I have is probably that with chimera I can not see a > bigger volume, but I do not know why. > > Francesco

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VRML rendering options?
by Nils Becker 18 Jan '08

18 Jan '08

Hi, I have been using Chimera for a while and find it great software. Now I am trying to include my own VRML models and show them together with PDB data. I succeeded in opening an externally generated VRML 2.0 file. Since the VRML file contains colored boxes, the standard smooth rendering is not appropriate. Is there a way to influence the rendering style? Also, is there a way to switch on a fixed transparency (alpha value) for the whole VRML model, on a per-model basis? Any help would be appreciated! Cheers, Nils

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Fwd: Re: Bug (?) with EnsembleCluster
by Francesco Pietra 17 Jan '08

17 Jan '08

Yes, the two behave differently, and not only as to importing pdb. I had opened my combined trajectories (protein+ligand in a lipid membrane) in VMD while looking at either the ligand or the protein: both highly distorted at each one of the 550 frames. I only got nearly reasonable structure for the ligand by averaging the frames. That was most discouraging in the last few days. Did the same for the equilibration and got the same discouraging results. This last analysis was not fitting the analysis with ptraj, Therefore I have now done the same for the MD trajectories with Chimera, which runs more slowly along the frames, and surprisingly, "at the naked eye" both the ligand and the protein save their correct structure along the 550 frames, with only the internal displacement on/back that one expects from MD. I repeated without hiding the membrane and water, and "at the naked" the ligand was not wandering around. I looked at RMDS Maps(Start frame 1; End 550; Step size 2; RMSD map of trajectory against itself; Lower rmsd threshold 2.9, higher 3.9: RMSD varied from 0.194 to 1.810 for the ligand and from 0.612 to 2.420 for the protein. Is that variation too much for accepting this MD for good (or fair) and continuing it with same settings? If it is a too large a range, that explains why the ligand encountered so many protein residues when the mask was used. I was unable to find how to get a plot of RMSD against time. I would like to do that for the ligand (which is a single big residue) and selected residues of the protein. Thanks francesco --- Francesco Pietra <chiendarret(a)yahoo.com> wrote: > Date: Tue, 15 Jan 2008 06:44:21 -0800 (PST) > From: Francesco Pietra <chiendarret(a)yahoo.com> > Subject: Re: [Chimera-users] Bug (?) with EnsembleCluster > To: Eric Pettersen <pett(a)cgl.ucsf.edu> > CC: chimera BB <chimera-users(a)cgl.ucsf.edu> > > Got FMI, thanks. That seems a reasonable rationalization. Though, if I > understand, importing pdb files without saturating memory (may be importing > one > "model", analyzing it, and then removing it from memory before importing next > "model", or any other better idea) is something to overcome in order to have > Chimera carrying out cluster analysis. Or I do not understand or cluster > analysis is of minor interest, both equally possible. > > francesco > > --- Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > > > Just FYI, when you open a 5000 MODEL structure with Chimera's normal > > File...Open, you get 5000 completely separate models (and will likely > > exhaust memory unless its a small molecule). Each model can be > > colored individually, moved, mutated, closed, etc. individually. > > When you open the same 5000 MODEL file with the MD Movie extension > > you get _one_ model with 5000 sets of coordinates, which takes much > > less memory. On the other hand, each frame shares colors and so > > forth with all the other frames, cannot be moved with respect to the > > other frames, etc. VMD undoubtedly uses the latter approach. > > > > --Eric > > > > Eric Pettersen > > UCSF Computer Graphics Lab > > http://www.cgl.ucsf.edu > > > > On Jan 11, 2008, at 3:04 PM, Francesco Pietra wrote: > > > > > Yes, 5365. What happened will be discovered. Up to the stage on > > > amber_score_everything, all was perfectly OK. Minimization and > > > heating was also > > > OK. As to MD, the situation could not be clarified so far. > > > > > > In view of your comments below, I carried out a check with proven > > > MD. I went to > > > Amber tutorial B3, took equil1.mdcrd.gz, decompressed, took the > > > related prmtop, > > > and fed the two files to Chimera, last Daily Building. After all > > > 5000 steps had > > > been acquired, saved pdb, all frames. Quit MD Movie. Try to open > > > this pdb. > > > Well, with my modest desktop, Debian Linux i386, 1GB ram, this pdb > > > could not be > > > opened: rapidly the memory was exhausted and to get control of the > > > computer I > > > had to kill gnome. With vmd, this pdb developed rapidly with all > > > 5000 frames. > > > Exactly as with the pdb from MD with my protein. This does not mean > > > that my MDs > > > are OK. I'll look for what may be wrong there. > > > > > > Thanks > > > francesco > > > > > > > > > > > > > > > --- Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > > > > > >> 5365 atoms? Given average atom counts in protonated protein residues > > >> that means your ligand came in close contact with ~340 residues over > > >> the course of the trajectory -- so it's wandering all over the > > >> place. I can see why you want to use cluster analysis. Oh well, I > > >> guess we're stuck until I have time to coordinate with Conrad and > > >> integrate his clustering code with MD Movie. > > >> > > >> --Eric > > >> > > >> On Jan 10, 2008, at 6:38 AM, Francesco Pietra wrote: > > >> > > >>> Eric: I followed previous route from combined mdcrd from ptraj. > > >>> > > >>> Removed remaining water. > > >>> > > >>> select ligand z<2.5 > > >>> > > >>> as Chimera command; (this was the minimum, selecting 244 atoms, 118 > > >>> of which > > >>> for the ligand; with z<2.0 the ligand only is selected) > > >>> > > >>> On playing the pdb (saved for selected atoms only) (with LOOP > > >>> deselected) the > > >>> atom selection increased, reaching 5365 atoms at the last (549) > > >>> frame. In > > >>> another run, with z<4.0 the course of atom selection was similar, > > >>> reaching 5993 > > >>> atoms at frame 549. > > >>> > > >>> This huge number of atoms proved problematic for opening pdb. For > > >>> the z<2.5 > > >>> case I left the computer on for 4h and half, with python occupying > > >>> 98% of the > > >>> available MEM (nearly 1GB). I had to kill gnome to recover command. > > >>> > > >>> May be with much more MEM it will work, though I can't check that > > >>> now. > > >>> > > >>> I did not try to combine the trajectories with Chimera as I have no > > >>> indication > > >>> that those from ptraj are faulty. The pdb files for both z<2.5 and > > >>> z<4.0 open > > >>> in vmd. > > >>> > > >>> francesco > > >>> > > >>> --- Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > > >>> > > >>>> On Jan 9, 2008, at 3:32 PM, Francesco Pietra wrote: > > >>>> > > >>>>> In the "Define script.." I defined "select ligand z<10", then OK > > >>>>> and a BUG > > >>>>> window was presented. Attached is the reply log (bug). I tried > > >>>>> with > > >>>>> z<4 with > > >>>>> the same result (actually, I don't remember if attached bug file > > >>>>> refers to z<10 > > >>>>> or z<4). > > >>>> > > >>>> In the script-definition dialog you need to have "Interpret script > > >>>> as" set to "Chimera commands". You had it set to "Python". > > >>>> > > >>>>> Still found difficulties in loading more than one mdcrd, though > > >>>>> this should be > > >>>>> my fault. I was not sure if the list of mdcrd is to be given at > > >>>>> beginning or if > > >>>>> the other mdcrd files after the first one are to be given > > >>>>> subsequently from the > > >>>>> menu. I tried with the "list" option but only the first mdcrd was > > >>>>> opened. > > >>>> > > >>>> When you run MD Movie and the dialog comes up where you specify the > > >>>> prmtop/trajectory files, you can use the "Add..." button to add as > > >>>> many trajectory files as needed. I think this means you "give > > >>>> it at > > >>>> the beginning" rather than "subsequently from the menu" in your > > >>>> terminology. > > >>>> > > >>>> You can also just list the files in a "metafile" for the command > > >>>> line. For instance, this file works for me: > > >>>> > > >>>> amber > > >>>> leap.top > > >>>> md01.crd > > >>>> md02.crd > > >>>> md03.crd > > >>>> md04.crd > > >>>> md05.crd > > >>>> md06.crd > > >>>> > > >>>> Note that there _still_ seems to be something funky with Amber > > >>>> compressed trajectories, so don't use them for now but I should > > >>>> have > > >>>> things fixed in a day or so with that. > > >>>> > > >>>> --Eric > > >>>> > > >>>> > > >>> > > >>> > > >>> > > >>> > > >>> > > >>> ____________________________________________________________________ > > >>> __ > > >>> ______________ > > >>> Be a better friend, newshound, and > > >>> know-it-all with Yahoo! Mobile. Try it now. http:// > > >>> mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ > > >>> > > >> > > >> > > > > > > > > > > > > > > > ______________________________________________________________________ > > > ______________ > > > Looking for last minute shopping deals? > > > Find them fast with Yahoo! Search. http://tools.search.yahoo.com/ > > > newsearch/category.php?category=shopping > > > > > > > > > ____________________________________________________________________________________ > Be a better friend, newshound, and > know-it-all with Yahoo! Mobile. Try it now. > http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ > > ____________________________________________________________________________________ Looking for last minute shopping deals? Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping

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