- Chimera-users - RBVI Mailing Lists

Problem in Surface depiction
by Kshatresh Dutta Dubey 31 Mar '10

31 Mar '10

Dear All, I am using chimera 1.41 and 1.4 on a 3 GB Core 2 duo machine. When i draw surface for any ligand or residue then suddenly it get closed. This problem occurs in both versions 1.4 and 1.4.1. Kindly suggest me to fix this problem. Regards Kshatresh Dutta Dubey

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Re: [Chimera-users] named selections
by Elaine Meng 30 Mar '10

30 Mar '10

Hi Ajith, We are very happy to hear you will be the "Chimera guy" for your group, and that the tutorials are useful! But sometimes it is hard to find certain things, which is why we have the chimera- users(a)cgl.ucsf.edu list (recommended rather than sending mail to me individually). It sounds like you really want to use aliases rather than named selections. See the "alias" command: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/alias.html> and also how to specify particular models, residues, chains, etc: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/frameatom_spec.html > <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/atom_spec.html#hierar… > For example, to alias residues 10-42 and 55 in chain A and 80-100 in chain B: alias myresidues :10-42.a,55.a,80-100.b color red myresidues These would be the residue numbers in the structure, which are not always the same as in a sequence file. Session files are not friendly/intended for viewing as text. Aliases are saved in sessions, but you would just use the alias command without arguments to list the definitions of the existing aliases. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Mar 30, 2010, at 8:05 PM, Ajith Harish wrote: > Hi Elaine, > I will not bother you with too many questions after this last one > (at least for a while ;-)). There are a lot of features to explore > and I am playing with it and have learnt quite bit today. Also the > tutorials on the website are very helpful. I am soon going to be the > "Chimera Guy" of our group ;-) > > But there was one feature I could not figure out. Is it possible to > name sections without actually selecting the sequence from the GUI. > I need color different parts of large ensembles. Different domains > in multiple chains of a single pdb file. For now I open the sequence > of one chain at a time form the "Tools > sequence > sequence" and > then pick the residues (amino/nucleotide) based on the numbering > from the corresponding Fasta file from PDB and then name it from > "Select > Name Selection". Is it possible to assign names on a FASTA > file? > > I also looked into the session.py file. I could not relate the > numbers corresponding to my names in the session file to the residue > numbers or the residues. It would be great if I could assign names > in a file and then acess the names to color. Even better would be > assign colors to those named selections. > > Thanks much for your help. > Best wishes, > Ajith >

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Matching RGB color code from Adobe Illustrator
by Ajith Harish 30 Mar '10

30 Mar '10

Hello, I would like to color different regions of a molecule corresponding to RGB colors from Adobe Illustrator. Chimera RGB ranges from 0.000 to 1.000 where as the Illustrator RGB ranges from 0 to 255. Could you please let me know how these two scales are related? Thank you very much, Ajith

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Trouble with thermal ellipsoids
by sherden＠caltech.edu 30 Mar '10

30 Mar '10

I can't seem to get the thermal ellipsoids to work. I have a number of .cif files that are all perfectly good files (have been cif-checked) and all of which I know for a fact have anisotropic data as I can get thermal ellipsoids to display from these files in other programs like Diamond (which we are trying to move away from). But any time I select an atom or group of atoms and use either the "aniso" command or the "Show Thermal Ellipsoids" dialogue box I just get: "No atoms chosen had anisotropic information." This is just not true though, I can open up the .cif files in question and see the anisotropic data listed for the given atoms with my own two eyes. Any thoughts? I am probably doing something immensely stupid, that is usually the case with such situations. --Nat (Nathaniel Sherden) California Institute of Technology Department of Chemistry

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RMSD
by Beale, John 29 Mar '10

29 Mar '10

What is the best way to use Chimera to compute the RMSd value of an MD trajectory snapshot relative to the crystal structure of the protein? Thanks! John M. Beale, Jr., Ph,D. Professor of Medicinal Chemistry and Pharmacognosy St. Louis College of Pharmacy 4588 Parkview Place St. Louis, Missouri 63110 (314)-446-8461 Cell: (314)-315-0409 FAX (314) 446-8460 jbeale(a)stlcop.edu

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zones and residue name/number
by Francesco Pietra 29 Mar '10

29 Mar '10

Hi: I was trying to detect all residues (or atoms) within a given distance from a single-atom ligand in model #0 (PDB file). There are several such single-atom ligand atoms in model #0 (practically invisible in chimera as they are not shown at their relative vdw size), each specified by different residue and atom numbers. I want to carry out the task for each single-atom residue. Therefore I can't use the standard command select #0:single-atom-ligand z(or za)<given.distance because that applies to all those single-atom-ligands. Unless the residue can be specified differently (the residue number in place of residue name did not work), the only way that I found to come out was to set different names for the different single-atom ligands. Is anything better? Secondary question: is there any plan to support psf/dcd format (which I am now using for MD with namd) beyond reading movies? Thanks francesco pietra

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Converting SDF files to Mol2 Format
by Nancy 29 Mar '10

29 Mar '10

Hi Elaine, I need to convert a large number of PubChem SDF files into Mol2 format. When I convert an SDF file into Mol2 format, I add partial charges and run energy minimisation on the molecule, as this is necessary for the program I am inputting the files into. So far, I have only used Chimera in this method to convert individual files. Is there a way to convert a large number of SDF files to Mol2 format at once, and also preserve the filenames? Thanks in advance, Nancy

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Question related to chimera H-bond constraints
by snoze pa 26 Mar '10

26 Mar '10

Dear Chimera Users, I have a question related to number of hydrogen bonds. 1. When I am using the Relax H-bond constraints then chimera is showing 76 H-bonds as shown below figure (h bonds are shown in cyan color) http://img260.imageshack.us/img260/6467/screenshotau.png 2. If I will select the option color H bonds not meeting precise criteria differently, then still it shows 76 H bonds with some bonds that do not meet the criteria in red color http://img690.imageshack.us/img690/5607/screenshot1ks.png In 2, Why the red H bonds are different from 1 though H bonds are relaxed. If it is true then why chimera is showing these bonds in Relax H-bond constraints in 1. 3. However, if I will not choose the option to relax H bonds constraints then it is showing 50 H bonds as shown below http://img153.imageshack.us/img153/3822/screenshot2kr.png Thank you very much for your time and help. S

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Binding Pocket Internal Volume Calculation
by ppwanjari 24 Mar '10

24 Mar '10

Hello Everyone, I want to determine the inside volume of a pocket shaped molecule. Does anyone know how can I do it with Chimera? I am only able to measure volume of pocket-making atoms with Chimera, but not the inside volume. Thanks. Piyush

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Chimera crashes on my mac even after a reinstall
by David Chenoweth 23 Mar '10

23 Mar '10

Hi! I recently downloaded a new version of Chimera (Mac OS X (Cocoa, Intel, 64-bit)MD5: e54f53e4313817e26dbc68450bd5312d) and it's been running great until today. After using the program all day it finally crashed just as I was trying to save a session and I didn't get the crash message. I restarted the program and as soon as I tried to open a file the program crashed. I tried shutting my computer down and this didn't help so I deleted that version of chimera from my computer and downloaded it again. After reinstalling the program I still have the same problem and now I'm a bit stumped! I have a lot of work saved in session files from today and I can't seem to get the program to run at all. I am using a new 15 inch Macbook pro (OSX 10.6.2). Any suggestions? Thanks, Dave -------------------------------------------------------- David Chenoweth NIH Postdoctoral Fellow Swager Research Group Massachusetts Institute of Technology Chemistry Department, 18-053 77 Massachusetts Avenue Cambridge, MA 02139 Email: dcheno(a)mit.edu Lab Phone: 617-258-6537 --------------------------------------------------------

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Dimer construction from a monomer generated using Modeller
by akshita kumar 23 Mar '10

23 Mar '10

Dear Members, Using 1T3D as template, we have generated a homology model via Modeller. As the biological unit is a trimeric structure we need to generate trimer of the model too. Therefore we undertook structural alignment of the model and individual template 1T3D chains ("a, b , c"). However in our model the loop region that falls at the interface between two dimers is much longer and as a result the loops between dimer overlap each other. Can anybody please suggest a solution for generating a dimer/trimer from the monomer built using homology modelling. Thanks Akshita

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Re: [Chimera-users] Scripting to write / save multiple models into single pdf file
by Eric Pettersen 23 Mar '10

23 Mar '10

Hmm, it seems that you have the Model Panel set to autostart in your preferences. Now, Chimera probably should ignore autostarting tools when it is in nogui mode, but currently it doesn't. So what you will have to do for now (until we fix this) is to start Chimera normally, turn off the autostart of the Model Panel (and any other graphical tools probably), save the new preferences, and then run your script. If you look in the "Preferences" preference category, it will show the location of the preferences file. You could squirrel away your original preferences file somewhere, make the version with no autostarting, copy that somewhere, and then put your original version back. You would then be able to use the no-autostarting preferences by specifying it's location with the --preferences startup option. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Mar 8, 2010, at 7:32 PM, Sumitro Harjanto wrote: > Hi Eric, > > Thanks for the suggestion. I don’t really script, I usually use a c+ > + code / excel to generate the command (.cmd) files. Should be okay > for the automation for now, if I run into any problem then I will > post it up here again. =] > > Mean while I try running the command “chimera.exe –nogui” in PATH/ > chimera/bin but got the following error message. I followed the > instruction and copy over the debug message (below). any advise? I’m > on a win7 X86 platform btw. > > Thanks, > Sumitro > > ----------------------------------------------------------------------------------------------------- > > Chimera failed abnormally; the exit code was: 1 > Use –debug command line option for the full error message. > > -------------------------------------------------------------------------------------------------- > Cannot execute 'gzip': no automatic decompression of .Z files > Traceback (most recent call last): > File "E:\Chimera\share\__main__.py", line 65, in <module> > value = chimeraInit.init(sys.argv) > File "E:\Chimera\share\chimeraInit.py", line 401, in init > extension.startup(startExtensions) > File "E:\Chimera\share\chimera\extension\base.py", line 1056, in > startup > manager.autostartTools(extNames) > File "E:\Chimera\share\chimera\extension\base.py", line 959, in > autostartTools > > emo.activate() > File "E:\Chimera\share\ModelPanel\ChimeraExtension.py", line 23, > in activate > display(self.module('base').ModelPanel.name) > File "E:\Chimera\share\chimera\dialogs.py", line 77, in display > dialog = find(name, create=1) > File "E:\Chimera\share\chimera\dialogs.py", line 62, in find > return d() > File "E:\Chimera\share\chimera\baseDialog.py", line 523, in __init__ > BaseDialog.__init__(self, master, *args, **kw) > File "E:\Chimera\share\chimera\baseDialog.py", line 244, in __init__ > self.fillInUI(self.__top) > File "E:\Chimera\share\ModelPanel\base.py", line 217, in fillInUI > self._addColumns() > File "E:\Chimera\share\ModelPanel\base.py", line 436, in _addColumns > self._buildTable() > File "E:\Chimera\share\ModelPanel\base.py", line 454, in _buildTable > % len(filter(lambda s: s == 1, self.shownColumns))) > File "E:\Chimera\bin\Lib\lib-tk\Tix.py", line 1306, in __init__ > cnf, kw) > File "E:\Chimera\bin\Lib\lib-tk\Tix.py", line 307, in __init__ > self.tk.call(widgetName, self._w, *extra) > _tkinter.TclError: invalid command name "tixScrolledHList" > Return code: 1 > Press return or enter to to exit >

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question concerning volumetric data
by Eric Pettersen 22 Mar '10

22 Mar '10

Hi, I have a EM map, spider file and the data are scaled by a factor of 3.6. I need to expand the map by this factor. How can I do this with chimera? Thank you very much for your help Best Regards Stefan

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Regarding backbone images for protein structures
by Saurabh Gupte 17 Mar '10

17 Mar '10

Hello, I have been using Chimera for observing the 3D model of protein structures. For viewing the backbone structure, I used the following commands: show backbone or show minimal But in the latest production version 1.4, I am not able to view the backbone/minimal structure. The 3D structure is rendered properly but the above command do not seem to work. Have there been any changes in the format for above commands or have they been substituted by some other commands? Thanks, Saurabh

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Step size in MD Movie
by Francesco Pietra 16 Mar '10

16 Mar '10

Hi: In my hands, with "chimera alpha version 1.5 (build 30193) 2010-03-06 09:27:34 GMT" linux 64bit (Debian lenny) the step size in MD Movie is always "1", no matter how higher it is set. I did not check if the stable version has the same problem. Could please users verify what happens on changing the step size? thanks francesco pietra

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Volume surface colors
by Will Moore 15 Mar '10

15 Mar '10

Hi, I'm trying to write a script to change the surface colors of volumes in Chimera: This is what I have so far. for m in chimera.openModels.list(): print m.surface_colors m.surface_colors = [(1.0, 0.0, 0.0, 1.0)] print m.surface_colors This seems to alter the surface colors, but has no effect on what the maps look like in the UI. Do I need to call something else for the UI to be updated, or am I using the wrong approach entirely? Also, I would like to only select the volumes in the first line but I don't know what modelTypes this is: for m in chimera.openModels.list(modelTypes=[chimera.Molecule]): Many thanks, Will. William Moore Wellcome Trust Centre for Gene Regulation & Expression College of Life Sciences MSI/WTB/JBC Complex University of Dundee Dow Street Dundee DD1 5EH United Kingdom Phone 01382 386364 http://openmicroscopy.org.uk

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file format conversion using chimera
by snoze pa 12 Mar '10

12 Mar '10

Dear Chimera Users, I want to save/convert a pdb file into .mrc or .ccp4 format using chimera I think I did it before using chimera but don't remember exactly how! I will highly appreciate your help. Thank you S

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Re: [Chimera-users] Chimera: Display map around atoms
by Elaine Meng 12 Mar '10

12 Mar '10

Hi Greg, That "bv" shortcut creates a new, larger map (periodically extended as needed to cover the atoms), which sounds like the opposite of what you want. You can limit the density display to a zone around selected atoms. Choose "Zone" from the "Features" menu in the Volume Viewer dialog to add the relevant controls to the dialog. The zone feature is described here: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/volumeviewer/volum… > For future questions, it's better to send Chimera questions to the chimera-users(a)cgl.ucsf.edu list rather than to me directly. That way it won't fall through the cracks if I'm on vacation, or sick, or don't know the answer. I hope this helps, ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Mar 12, 2010, at 1:24 PM, Greg Friedland wrote: > Hi Elaine, > Thanks for your earlier help with Chimera. I'm currently have > difficulty displaying a density map. I'd like to only display the > density around protein atoms, not the full symmetry density. I tried > the shortcut 'bv' according to http://www.cgl.ucsf.edu/pipermail/chimera-users/2008-August/003002.html > but the new map still contains lots of the symmetric molecule > density. Is there another way? > Thanks, > Greg > > Greg Friedland > Postdoc > Sandia National Lab > Joint BioEnergy Institute

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Recording trajectory
by Francesco Pietra 11 Mar '10

11 Mar '10

Hi: I am interested in following the pathway of a ligand forced to leave a protein. I can follow that path with the movie (NAMD format) but I would be interested to also have a trace of the pathway recorded. I would like to show around the protein the various traces for different pathways of exit of the same ligand. thanks francesco pietra

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Re: [Chimera-users] Recording trajectory
by Eric Pettersen 09 Mar '10

09 Mar '10

On Mar 9, 2010, at 2:17 PM, Francesco Pietra wrote: > Hello Eric: > I have seen your later correction mail. > > I had a bad day, that is little time for chimera and with little > success. Please try to guess were I was faulty. > > francesco@tya64:~$ chimera --version > chimera alpha version 1.5 (build 30193) 2010-03-06 09:27:34 GMT > francesco@tya64:~$ > This is amd64, at the moment I have no 32bit computer. > > <select ligand> selects too much. > > <select :residue.number> > <select :residue.name> > do select exactly what I want (which is a small ligand of HEME ligand > of the protein. > > The problem was with <define> command > > MD-movie...Per-Frame "define centroid :residue.number" ... Apply > > then activating the movie gave the same view as not going through the > Per_Frame, i.e., the small ligand does not leave any sphere on the > path. I did not investigate if the sphere are too small to be seen at > the magnification I used, ore have the same color as the background > (black). Very likely, I did some other major mistake. Not sure what to say. Works for me. I've appended an image of centroids tracing the motion of a small ligand in an RNA binding site. I used a step size of 10 and this 'define' command: define centroid raiseTool false radius 1.0 color goldenrod sel "raiseTool false" prevents 'define' from trying to bring up the Axes/ Planes/Centroids tool (and update that tool's table) for every centroid created. The other options control the size and color of the centroid. I had the small ligand selected so 'sel' is my atom spec. I tried it a second time with ":35" (which also selects the small ligand) and that worked too. FYI, "~define" will get rid of all the centroids. I hope this helps somehow. Are you sure you had the "Interpret script as" part of the per-frame dialog set to "Chimera commands"? I can't imagine that you didn't, since you would have gotten some kind of error if it had been interpreted as Python. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

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Re: [Chimera-users] Scripting to write / save multiple models into single pdf file
by Elaine Meng 08 Mar '10

08 Mar '10

On Mar 7, 2010, at 5:12 AM, Sumitro Harjanto wrote: > Hi Meng, > I would like to use chimera to help me with a process of combining > receptors and ligands that were modelled separately (in separate > files) > > So here is my intended framework: > > For each iteration: > • open “template.pdb” template file (which contains the receptor/ > ligand complex) I used to model the receptor and ligand > • open the receptor_model.pdb > • open the ligand_model.pdb > • match receptor to template > • match ligand to template > • close template.pdb > • save the models in their current position into a single new pdb > file. > > I was exploring the feasibility of using the command “write” but I > am not too sure if it will allow me to save the complex as a single > pdb file..? > > On a side note, if it’s possible, any suggestion on how to optimise > the run time since I might be running this for a large number of > iterations ..? I read somewhere about switching off the GUI to save > time, does it help..? > > Thanks! > Cheers, > Sumitro Hi Sumitro, You can't save multiple models in one file with the "write" command, but you can use "write" multiple times, one for each model you want to save. If you make sure to save each model "relative" to the same model, they will be in the correct positions with respect to each other when you reopen the files. See the "relative" keyword: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/write.html> Or, if you really need to have them in a single file, you can use the "combine" command to create a new single model from multiple models. You would do that after the matching, but before saving the PDB file. <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/combine.html> I can't answer about how to script for multiple models, or how much faster it might be to use noGUI, so I'm sending this to the chimera- users list. In the future, please send Chimera questions to the chimera-users(a)cgl.ucsf.edu list, because I might be away from work or (like now) others may be better able to answer the question. I hope this helps, ----- 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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Problem with energy minimization
by Bill McIntire 05 Mar '10

05 Mar '10

I used Dock Prep for my modeled structure, and get no error comments. However, when I try to energy-minimize, I get the following message: No MMTK name for atom "HN1" in standard residue "PRO" PRO is at the N-terminus. I cannot find any help in manual. Please help with this problem. Thanks Bill McIntire

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cap color from command line
by Jean-Paul Armache 05 Mar '10

05 Mar '10

Hello, Thank you for all your previous answers. I would like to ask you whether there is a way to change the cap color not only from the Surface capping tool, but the command line as well and declare it maybe in a script (like for example coloring of the maps and models). Thanks, Jean-Paul

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make one chain from two chains ID in PDB
by Dong, Jianbo 04 Mar '10

04 Mar '10

Hello, I'm working with a PDB file, in this file, one protein peptide was recognized as two chains (B and C), I want to make it as one chain, so it will be easier to do some interface analysis and modeling. I guess I can open the file as WORD file and change all the C to B one by one, but it's too much work to edit it that way. May I get some help for this? Is there a easier way to do this? Many thanks, Jianbo

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positive and negative overlaps
by Kshatresh Dutta Dubey 03 Mar '10

03 Mar '10

Dear all, Can anyone tell me the significance of positive and negative overlaps results in structure analysis module of chimera, as i got 140 contacts that contains both positive and negative overlap values? Any help is appreciated. Thanks in advance Kshatresh Dutta Dubey

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show axis ?
by Stefan Bäckström 03 Mar '10

03 Mar '10

Hi. It is possible to show the box of a volume, and I wonder if it is possible to show the X, Y and Z axis as lines ? Best, Stefan Bäckström Medical Biochemistry Göteborg University Sweden

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groups
by Jean-Paul Armache 03 Mar '10

03 Mar '10

Hello, I am often juggling between different sets that are to be turned on/off together. Is there a way of grouping maps/pdbs so that instead of turning 20 pdbs on, i could just click on a group to which they belong ? If there is something like that, could you point me to it ? And if not, would it be possible to have it in the Model Panel? Best regards, Jean-Paul Armache

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chimera-users@cgl.ucsf.edu
by Jozef Lewandowski 03 Mar '10

03 Mar '10

Hi everybody, I am trying to get a list of all hydrogen atoms within certain distance from a specific atom. I found an old thread suggesting using findclash for that. When I use: findclash #0.265:4@c overlap -8 hbond 0 ignoreIntraRes false log true bondSeparation 0 everything works fine and I get the list of all the atoms within the desired distance limits. However, I get all types of atoms. To select only for contacts to hydrogens, I have tried to add the "test" option but when I type: findclash #0.265:4@c overlap -8 hbond 0 ignoreIntraRes false log true bondSeparation 0 test @H the procedure does not report on any contacts. Am I misunderstanding the syntax? What is the way to get only the distances between :4@c and all hydrogens within ~10A? Moreover, I am ultimately interested in the sum of all reported distances (or more specifically sum of (1/r)6 where r is the distance). Is there simple way to get this value calculated in Chimera (e.g. simple script)? Unfortunately, I have no idea about Python coding, so right now I have to import the list to Excel and calculate what I need in there (which is fine for a few atoms but slightly tedious when you have to check several hundred of them...). Any help would be appreciated. Thanks, Józef

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Sum of distances
by Jozef Lewandowski 03 Mar '10

03 Mar '10

Hi everybody, I am trying to get a list of all hydrogen atoms within certain distance from a specific atom. I found an old thread suggesting using findclash for that. When I use: findclash #0.265:4@c overlap -8 hbond 0 ignoreIntraRes false log true bondSeparation 0 everything works fine and I get the list of all the atoms within the desired distance limits. However, I get all types of atoms. To select only for contacts to hydrogens, I have tried to add the "test" option but when I type: findclash #0.265:4@c overlap -8 hbond 0 ignoreIntraRes false log true bondSeparation 0 test @H the procedure does not report on any contacts. Am I misunderstanding the syntax? What is the way to get only the distances between :4@c and all hydrogens within ~10A? Moreover, I am ultimately interested in the sum of all reported distances (or more specifically sum of (1/r)^6 where r is the distance). Is there simple way to get this value calculated in Chimera (e.g. simple script)? Unfortunately, I have no idea about Python coding, so right now I have to import the list to Excel and calculate what I need in there (which is fine for a few atoms but slightly tedious when you have to check several hundred of them...). Any help would be appreciated. Thanks, Józef

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constraints and restraints
by Elaine Meng 02 Mar '10

02 Mar '10

Hello, The Chimera release notes describe what is new or changed in a release: <http://www.cgl.ucsf.edu/chimera/docs/relnotes.html> ... clicking the "1.4" link: <http://www.cgl.ucsf.edu/chimera/docs/relnotes/1.4.html> The meaning of "constraint" "restraint" and "tether" may change based on which program you are using. Each program should explain it in its own documentation. In programs I've used, "constraints" meant atoms are completely fixed in place (frozen, cannot move) whereas "restraints" use a force constant like a spring, and allowed some movement. I don't have any opinion on the technical definition of "tethering." Again, don't rely on my descriptions as final because different programs may use the words to mean different things. Chimera minimization only allows "fixing" some of the atoms so they can't move at all. It does not allow holding atoms in place with force constants. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/minimize/minimize.… > 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 > nice to give you a letter! > is there a new one ,really? > what is the new feature in the least software? > > I want constraint ,restraint and tether some atoms and backbone. > how can I do constraiting ,restrainting and tethering in > software.how can i set value for constraiting ,restrainting and > tethering. > what is the difference between them? > > thank you! > >

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NAMD trajectory and AMBER topology
by Francesco Musiani 02 Mar '10

02 Mar '10

Hi all, I would like to visualize in Chimera a trajectory obtained with the program NAMD, but I have a .prmtop topology file generated using AMBER instead of a .psf topology file. I have these files beacuse in NAMD is possible to use AMBER format topology. Is it possible to implement an additional feature in Chimera which allows to visualize NAMD trajectory using AMBER topology? Thanks in advance, Francesco -- Francesco Musiani -- Laboratory of Bioinorganic Chemistry Department of Agro-Environmental Science and Technology University of Bologna Viale Giuseppe Fanin 40, I-40127 Bologna, Italy Phone: +39-051-2096236 - Fax: +39-051-2096203 E-mail: francesco.musiani(a)unibo.it Web: http://bioinorg.agrsci.unibo.it

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load pdb files from local PDB mirror
by Mark Moll 02 Mar '10

02 Mar '10

I have a local mirror of all PDB structures (as pdb files). It’d be nice if Chimera could use this, but it seems that Chimera expects a “flat” directory structure rather than the hierarchical directory structure of the PDB. For example, on my machine the pdb file for 1ady is stored in ${HOME}/pdb/ad/pdb1ady.ent.gz, but when I fetch by ID, the file will not be found. Instead, Chimera will download the file and save it in ${HOME}/pdb/PDB/1ADY.pdb. Is there some way to handle both cases (flat & hierarchical directory structure)? -- Mark

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multi-threading
by Jean-Paul Armache 02 Mar '10

02 Mar '10

Hello, I know that this topic might've emerged earlier, but I was curious whether there were any plans to implement multi-threading into Chimera ? Best regards, Jean-Paul Armache

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Re: [Chimera-users] How are chains paired in morphing?
by Eric Pettersen 01 Mar '10

01 Mar '10

The sequences are in input order unless you ask for the return value to be a dictionary (with the 'asDict' keyword). --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Feb 22, 2010, at 11:25 AM, Conrad Huang wrote: > There's a comment in Segment.py: > > # Get the chains from each model. If they do not have the > # same number of chains, we give up. Otherwise, we assume > # that the chains should be matched in the same order > > It uses molecule.sequences() to get the chains. Eric, does > sequences() return the chains in input order, or is it random (eg > hash order)? > > Conrad > > On 2/22/2010 10:26 AM, Thomas Goddard wrote: >> Bobby Laird showed me a homo-tetramer with chains A, B, C, D that >> when >> morphed between two states with the Chimera morph conformations tool >> swapped two of the monomers. In other words the 4 chains from one >> state >> weren't correctly paired with the 4 chains from the other state so >> two >> monomers exchanged positions during the morph. The tetramers were >> built >> from dimers 1pfk and 2pfk by using the symmetry of the unit cell with >> other software (coot?). >> >> How does morph conformations decide which chains to pair? >> >> >> Tom >> >> _______________________________________________ >> Chimera-users mailing list >> Chimera-users(a)cgl.ucsf.edu >> http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users >

2 1

saving moved maps
by Erika Mancini 26 Feb '10

26 Feb '10

Dear Chimera users, is it possible, after moving maps around, to save them into their new positions? I tried save map from volume viewer, but maps are saved in their original positions. Thanks! erika

2 1

question
by Huang, Xinlei 25 Feb '10

25 Feb '10

Hi, Thank you for inventing the software, it rocks! By the way I have a question about viewing the 3D reconstruction image of a Virus like particle containing small nanoparticle cores. When I tried to increase the electron density in order to see the inside cores there always was a box showed up along with the nanoparticle. I want to know is there a way to remove the outside box? Here I attach an image to explain better what I mean. I appreciate you help. Thanks xinlei

2 1

variable surface visualization
by Zambonelli, Carlo 25 Feb '10

25 Feb '10

Dear All, I am working with a glycoprotein structure and I want to visualize the protein surface as a continuum with the glycans sticking out as sticks. If I visualize the surface of the whole molecule (including sugars), and then I select the sugars only and visualize them as sticks, the surface of the amino acids immediately connected to the sugar (Asn) appear to be clipped. One solution could be to the following: 1. save the model with a different name 2. load the 2 identical structures and align them 3. remove the sugars from one structure only and use it to visualize the protein 4. the second structure is used for visualizing the sugars and not the protein. I used to do something similar with Pymol, and it should work with Chimera as well, but I am sure there is a better/simpler solution. Any suggestion? Thank you for your help. Carlo

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quesitons
by Xinlei Huang 25 Feb '10

25 Feb '10

Hi, Thank you for inventing the software, it rocks! By the way I have a question about viewing the 3D reconstruction image of a Virus like particle containing small nanoparticle cores. When I tried to increase the electron density in order to see the inside cores there always was a box showed up along with the nanoparticle. I want to know is there a way to remove the outside box? Here I attach an image to explain better what I mean. I appreciate you help. Thanks xinlei Chemistry Department Indiana University-Bloomington

1 0

Re: [Chimera-users] [chimera-dev] run chimera's IDLE in terminal on mac os x
by Eric Pettersen 24 Feb '10

24 Feb '10

On Feb 24, 2010, at 5:34 PM, Yang wrote: > Hi Eric > > I want to manipulate with electron density maps, and just use > chimera functions for reading pdb files and density maps. However, > for high-resolution maps, it takes too long to run the my program on > my mac book. So I want to remotely use the server of our department, > which has much larger memory, to complete this task by typing > commands in terminal. Before that, I had everything done in > chimera's IDLE. So I prefer using chimera functions somehow in > terminal assuming chimera is installed first. > > Thanks for your advice. I think you just want to take whatever commands you were using in IDLE and put them in a Python script (file ending: .py). You can then execute them with "chimera --nogui myscript.py". If you need to supply arguments to the script then instead run it like this: "chimera --nogui --script myscript.py -- arg1 arg2 ...". This is described here: http://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/options.html --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

1 0

version 1.3
by n.prahl＠freenet.de 24 Feb '10

24 Feb '10

Hi everybody, I don`t find a link on your homepage to download the chimera version 1.3. I only find version before or after chimera 1.3. How can I download the version 1.3? I need this version for my studies. Thank you, Nicole Heute schon ge"freeMail"t? Jetzt kostenlose E-Mail-Adresse sichern! http://email.freenet.de/dienste/emailoffice/produktuebersicht/basic/mail/in…

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Re: [Chimera-users] [chimera-dev] run chimera in terminal on mac os x
by Elaine Meng 24 Feb '10

24 Feb '10

On Feb 24, 2010, at 11:45 AM, ylei(a)ecs.umass.edu wrote: > Dear all > Could somebody tell me how to run Chimera in terminal on the system > of mac? > Thanks. > Yang Hi Yang, It is described in the User's Guide page on Chimera startup: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/framecore.html> See the part about Mac OS X. To summarize, if Chimera is installed as /Applications/Chimera , to start it from Terminal you would type: /Applications/Chimera.app/Contents/MacOS/chimera (or if it is in a different place or you gave it a different name, substitute those instead). Since that is kind of a long thing to type, you may want to make an alias. My aliases are in the file named .tcshrc in my home directory on the mac, but the filename could be different depending on what shell you are using (maybe .bashrc or .cshrc or something like that). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

2 1

Chemical groups
by Mauro Truglio 23 Feb '10

23 Feb '10

Hi, I'm a newbie, and I'd like to use Chimera to recognize functional groups on a structure or a ligand, and I need it to write a file with the atoms involved. Now, if I do Select>Chemistry>functional group , search for one, and export the results through "write list", it exports a raw list of atoms without any specification of which atom is involved in which f.g.. It could be useful to add some sort of identifier, like: FG1: atom atom atom FG2: atom atom atom How can I do that? Already tried to modify __init__.py in ChemGroups, but all I obtain is a list of physical addresses of atoms, e.g.: Group number 1 : [<_chimera.Atom object at 0xa455db8>, <_chimera.Atom object at 0xa455dd0>, <_chimera.Atom object at 0xa455de8>, <_chimera.Atom object at 0xa455e00>, <_chimera.Atom object at 0xa455e18>] Group number 2 : [<_chimera.Atom object at 0xa455e30>, <_chimera.Atom object at 0xa455e48>, <_chimera.Atom object at 0xa455e60>, <_chimera.Atom object at 0xa455e78>, <_chimera.Atom object at 0xa455e90>] Thank you Mauro Truglio (Bioinformatics Lab - University of Rome Tor Vergata)

2 1

Rendering a vector/axis
by Richard Stanton 23 Feb '10

23 Feb '10

Hi, Is there a way to render a vector after defining it as an axis in the "Axes/Planes" tab under "Structure Measurements"? I am able to define an axis using the selected atoms in my structure but I am not sure how to visually render and alter its appearance, as there is no visual representation on the graphics screen. I was hoping that after using my selected atoms to define the axis I would then have an arrow or line showing me the axis/vector and I could then create different vectors/axis and view them simultaneously to show the difference between their angles. Is there a way to do this? Thanks in advance for the help! Thanks, Rich

3 3

Chemical groups
by Mauro Truglio 23 Feb '10

23 Feb '10

Hi, I'm a newbie, and I'd like to use Chimera to recognize functional groups on a structure or a ligand, and I need it to write a file with the atoms involved. Now, if I do Select>Chemistry>functional group , search for one, and export the results through "write list", it exports a raw list of atoms without any specification of which atom is involved in which f.g.. It could be useful to add some sort of identifier, like: FG1: atom atom atom FG2: atom atom atom How can I do that? Already tried to modify __init__.py in ChemGroups, but all I obtain is a list of physical addresses of atoms, e.g.: Group number 1 : [<_chimera.Atom object at 0xa455db8>, <_chimera.Atom object at 0xa455dd0>, <_chimera.Atom object at 0xa455de8>, <_chimera.Atom object at 0xa455e00>, <_chimera.Atom object at 0xa455e18>] Group number 2 : [<_chimera.Atom object at 0xa455e30>, <_chimera.Atom object at 0xa455e48>, <_chimera.Atom object at 0xa455e60>, <_chimera.Atom object at 0xa455e78>, <_chimera.Atom object at 0xa455e90>] Thank you Mauro Truglio (Bioinformatics Lab - University of Rome Tor Vergata)

1 0

Defining planes & Thermal ellipsoids
by David Chenoweth 22 Feb '10

22 Feb '10

Hi! Thanks so much for adding the define plane and define centroid features. Is there any way to add the option of defining the border of the plane as a polygon where the selected atoms define the polygon vertices? This would allow a plane in the shape of a hexagon or any other heterocycle to be inset inside of an aromatic ring for example without the edges of the plane being visible outside the bond enclosed area. Also, the thermal ellipsoid feature looks fantastic, however the probability setting doesn't seem to be functioning. Thanks again for adding all these features, Dave -------------------------------------------------------- David Chenoweth NIH Postdoctoral Fellow Swager Research Group Massachusetts Institute of Technology Chemistry Department, 18-053 77 Massachusetts Avenue Cambridge, MA 02139 Email: dcheno(a)mit.edu Lab Phone: 617-258-6537 --------------------------------------------------------

2 3

How are chains paired in morphing?
by Thomas Goddard 22 Feb '10

22 Feb '10

Bobby Laird showed me a homo-tetramer with chains A, B, C, D that when morphed between two states with the Chimera morph conformations tool swapped two of the monomers. In other words the 4 chains from one state weren't correctly paired with the 4 chains from the other state so two monomers exchanged positions during the morph. The tetramers were built from dimers 1pfk and 2pfk by using the symmetry of the unit cell with other software (coot?). How does morph conformations decide which chains to pair? Tom

1 0

Which Mac daily build to use
by Thomas Goddard 21 Feb '10

21 Feb '10

> on another note: which of the daily builds should I be using? aqua, > aqua-intel, intel-cocoa, intel-cocoa-64. > > not sure on the + & -'s > > do not mind taking some crash risks to push sw dev objectives and reporting. > > > Matthew Dougherty > National Center for Macromolecular Imaging > Baylor College of Medicine/Houston Texas USA Hi Matt, The Mac Chimera builds are far too numerous now. I recommend the 64-bit Cocoa build. That is what I use. It has one very serious issue right now that pressing Option-e or Option plus many other other characters will immediately crash Chimera. It is a Tk Cocoa bug that I reported but I need to put a fix into Chimera while I wait for the Tk developers to fix it. If that sounds too dangerous use the Chimera Aqua build (32-bit only). That uses the Mac Carbon API which is the older Mac API that Apple says they will not provide 64-bit support for. So we will replace that with Cocoa in the Chimera 1.5 release in a few months. My least favorite choice is Mac X11 which is not the native Mac windowing system and is the least well supported. That Chimera version will also be eliminated in the future. For the 32-bit versus 64-bit Chimera Cocoa you should use 64-bit if you have Mac OS 10.6 (Snow Leopard) or 32-bit for older Mac OS versions. We don't offer 64-bit Mac Chimera on Mac OS 10.5 or older Mac OS versions. Mac OS 10.6 is the first version of Mac OS that uses 64-bit by default. I've measured performance of 64-bit Mac Cocoa Chimera and it is as good as 32-bit. For the Chimera 1.5 release we hope to only be offering two production Mac Chimera versions 32-bit and 64-bit Cocoa. The X11 version will be in the unsupported category and the Aqua (= Carbon) will be gone. Tom

4 4

centroid measurements typo
by David Chenoweth 20 Feb '10

20 Feb '10

Hi, Sorry there was a typo in the last message! The centroid feature is great, but I would like to select two centroids or a centroid and an atom and then measure the distance between them. When I try this I get the Error Message: "Exactly two atoms must be selected in the graphics window". Is there anyway to add the ability to make these measurements. Thanks, Dave -------------------------------------------------------- David Chenoweth NIH Postdoctoral Fellow Swager Research Group Massachusetts Institute of Technology Chemistry Department, 18-053 77 Massachusetts Avenue Cambridge, MA 02139 Email: dcheno(a)mit.edu Lab Phone: 617-258-6537 --------------------------------------------------------

2 3

Centroid measurements
by David Chenoweth 20 Feb '10

20 Feb '10

Hi, The centroid feature is great, but I would like to select two centroids of a centroid and an atom and then measure the distance between them. When I try this I get the Error Message: "Exactly two atoms must be selected in the graphics window". Is there anyway to add the ability to make these measurements. Thanks, Dave -------------------------------------------------------- David Chenoweth NIH Postdoctoral Fellow Swager Research Group Massachusetts Institute of Technology Chemistry Department, 18-053 77 Massachusetts Avenue Cambridge, MA 02139 Email: dcheno(a)mit.edu Lab Phone: 617-258-6537 --------------------------------------------------------

1 0

command line writing PDB files
by Matthew Dougherty 19 Feb '10

19 Feb '10

Is there a command line string for writing out selected atoms as a PDB file? thanks, matt Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine ================================== ==================================

4 3

distance measurements
by Bala subramanian 19 Feb '10

19 Feb '10

Friends, Greetings. I have 5Aromatic residues and 4 aliphatic residues in a loop. I want to calculate the CA distance between between each of Aromatic with the CA of each of the aliphatic residues in a single command. Can i do it in some fancy way. I have tried distance command but it takes exactly two atoms. Any example script would be of great help to me. Thank you, Bala

3 2

Density map in Chimera
by Pancera, Marie (NIH/VRC) [C] 17 Feb '10

17 Feb '10

Hi, I opened an electron density map in chimera. For some reason it is forming a box and I am not quite sure how to get the density outside of the box (to cover symmetry molecules etc...) Thanks for helping me with that. Best regards, Marie

2 1

copyright permission
by M P Williamson 17 Feb '10

17 Feb '10

Hi folks. I am getting near to the end of writing a book called How Proteins Work (to be published by Garland, hopefully this fall). I would like to include a figure showing anisotropic B factors for a protein, and the best image I have come across is of heme on your website, http://www.cgl.ucsf.edu/chimera/feature_highlights/ellipsoids.png I would like to include this image in the book. Could you let me know if there are copyright restrictions on the image, and how you would like me to refer to it? Thanks Mike Williamson

2 1

help
by Giuseppe Falini 17 Feb '10

17 Feb '10

Dear Chimera team, I am using Chimera to create ellipsoids from specific sets of atoms. The ellipsoids are shown in the graphic window as a surface model and information about each ellipsoid are given in the reply log. In it the ellipsoid vectors are reported among others info. I wonder if you have a command to show vectors defining the ellipsoid instead of the surface model in the graphic window. Thanks Regards giuseppe

4 5

writing a trajectory to multiple pdbs
by Dan Gurnon 16 Feb '10

16 Feb '10

Hi everyone, How would one write a trajectory read into MD Movie to a series of pdb files instead of one large file? I don't see a suitable option specified for the "write" command, and for "Save PDB" it seems the option of multiple files is only available when multiple models are selected. Dan -- ____________________________ Daniel Gurnon, Ph. D. Assistant Professor of Chemistry DePauw University Greencastle, IN 46135 p: 765-658-6279 e: danielgurnon(a)depauw.edu

2 1

Re: [Chimera-users] Hydrogen Atoms
by Elaine Meng 16 Feb '10

16 Feb '10

On Feb 14, 2010, at 11:31 AM, Thiruvarangan Ramaraj wrote: > Hi Elaine, > I am working on calculating the Solvent accessible Surface Area on > the antigen interaction region. I am confused about adding/removing > hydrogen's, my question is will there be a change in SASA if you > have or not have hydrogen's atoms added. > Thank You. > -Thiru > Hi Thiru, Yes, it will be different with and without hydrogen, because the molecule is treated as a set of spheres where each atom is a sphere. There will be more small bumps on the surface when there are hydrogens. Also, the radii of the other atoms may change because there are different defaults for structures with and without hydrogens, as described here: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/vdwrad.html> I think surface area calculations are usually done on structures without hydrogens. 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 may want to use "measure buriedArea" (or maybe you are already doing that): <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/measure.html#buriedAr… >

5 6

reference for saving pdb
by Samuel Coulbourn Flores 12 Feb '10

12 Feb '10

Hi Guys, I'm having what I am sure is a trivial problem. When I save my PDB coordinates, I am asked what the reference is, and choose a density map. But when I read those coordinates back in, they are translated/rotated from where they should be and no longer match the density map. Can you tell me what is the correct procedure for setting the reference? Thanks Sam

2 2

Row interleaved stereo and Zalman monitors under Linux
by David Bhella 12 Feb '10

12 Feb '10

Hello again! I have just installed a Zalman M220W monitor on one of our workstations under OpenSuse 11.1, after a small amount of fiddling to get it working with dual head mode it seems to be behaving. In Amira it gives beautiful 3D, although the assignment of left and right eye views seems fairly random, as Amira has the option to reverse left and right eye views this is not a problem. In Chimera however with row interleaved stereo I seem to always get the views the wrong way around. It took me a while to work out why it didnt seem to be giving good depth and it was quite disconcerting to look at while viewing cryoEM 3D reconstructions, however with a pdb file it was quite obvious that my right eye was getting the left eye view. There only seems to be the option of reversing the views for sequential stereo however.... I would be grateful if anyone could advise me on how I can fix this. Many thanks, Dave Dr David Bhella MRC Virology Unit Church Street Glasgow G11 5JR Telephone: 0141-330-3685 Graphics lab: 0141-330-2989 Mobile: 07717-202439 Skype: d.bhella Virus Structure Web Site: http://www.mrcvu.gla.ac.uk/research/bhellad/virus_structure.htm Molecular Machines - Images from Virus Research (Art Exhibition): http://www.molecularmachines.org.uk Departmental Web Site: http://www.mrcvu.gla.ac.uk/staff/bhellad.html

3 2

Shadows
by David Bhella 12 Feb '10

12 Feb '10

Hi, I just updated my Chimera installation to 1.4.1 (Mac OSX aqua), and I noticed that for some reason shadows are not so nicely rendered in standard 3x3 super-sampled output. They look very blocky, much as they always have done in the viewer. In version 1.4 I always got very nice shadows when I saved an image. I am trying to save images of an isosurface view of a 3D reconstruction. Is there a setting I need to adjust to get high quality shadows back again? Many thanks, Dave Dr David Bhella MRC Virology Unit Church Street Glasgow G11 5JR Telephone: 0141-330-3685 Graphics lab: 0141-330-2989 Mobile: 07717-202439 Skype: d.bhella Virus Structure Web Site: http://www.mrcvu.gla.ac.uk/research/bhellad/virus_structure.htm Molecular Machines - Images from Virus Research (Art Exhibition): http://www.molecularmachines.org.uk Departmental Web Site: http://www.mrcvu.gla.ac.uk/staff/bhellad.html

4 3

session writing
by Jean-Paul Armache 11 Feb '10

11 Feb '10

hello, i would like to ask whether it would be possible to save sessions with relative path, instead of absolute one ? it is a bit complicated to move the sessions between different platforms with the absolute one. thank you, best, jp armache

2 1

Re: [Chimera-users] 64-bit version of Chimera for windows
by Tom Goddard 11 Feb '10

11 Feb '10

Hi Pu, Greg Couch in our lab is working on a 64-bit version of Chimera for Windows 7. It should be available in a month or two if we don't run into overwhelming difficulties. Tom > Hi Tom, > > Do you have 64-bit version chimera for windows. Our computer manager asked me > this question. > > Happy Chinese New Year. > > Best regards > > > Pu Qian > > >

1 0

Peptide Builder in 1.4x
by nettles 10 Feb '10

10 Feb '10

Hi All, I was very excited to download the 1.4 version of Chimera with it many improved features yesterday. However, I was surprised today when I tried to build an anti parallel beta sheet and it came out looking like an alpha helix. After experimenting around i realized all option give alpha helix. This is true for 1.4 (build 26788) and 1.4.1 (build 29977)and . The old version 1 build 2540 works fine. (It worked with a newer version I had too, but silly me overwrote that with the 1.4.x) Thought you would like to know. I appreciate your excellent software. Thanks, Jim Nettles

4 5

measure crossing angles for axes
by Tom Duncan 09 Feb '10

09 Feb '10

I have used the "measure rotation" command to create several axes. In each case, a marker set (to show the axis) is generated that consists of 2 pseudoatoms and 1 bond. Is there a simple way to measure the crossing angle between 2 such axes? If the marker set had 3 atoms, I could probably use the Axes/Planes tools to do this. Thanks, Tom

3 2

BCC CHARGES
by emrys.fslife.co.uk 08 Feb '10

08 Feb '10

Hi folks Is it possible(within Chimera) to get the dipole moment of low-molecular weight ligands alongside their calculated BCC atomic charges? Best wishes E.Thomas

3 2

Chimera/VMD visualization difference
by Keith Battle 08 Feb '10

08 Feb '10

Hello Chimera team, I recently conducted a MD simulation of a 12-mer peptide adjacent to a hydroxyapatite crystal using NAMD 2.6. When I viewed the output coordinates from the simulation in pdb format using Chimera 1.4, the protein ribbon was broken and the hydrogens of certain residues were not bonded but in close proximity. All of the non-bonded hydrogens were colored purple by default. The waters of the system and the crystal looked normal. Overall, the protein looked distorted. I decided to visualize the peptide using VMD 1.8.7 and to my surprise the protein ribbon was intact with all hydrogens bonded to their respective residues. Any insight into why this difference occurred would be greatly appreciated. Best, Keith Battle Research Technician University of South Alabama

3 2

Align the molecule
by snoze pa 08 Feb '10

08 Feb '10

Dear Chimera Users, I am wondering if it is possible to align the molecule along the X-Y or Z axis. I want to place the molecule, along a line joining N to C terminal line. Idea is to place a molecule along this line(N to C line) which is X or Y or Z axis. Thank you, S

2 3

display comsia contour maps
by Joern Lenz 08 Feb '10

08 Feb '10

hi there, i am wondering if it is possible to display contour plots for 3d qsar (comsia) made by sybyl in chimera. any help is much appreciated, cheers, jorn

2 1

Aligning planes with principal planes
by Dipl.-Ing. Thomas Mitterfellner 05 Feb '10

05 Feb '10

Hello! Is there a command in Chimera that turns a molecule in a way that a plane (explicitly created or just the selected atoms defining the plane) is parallel to the xy or the other principal planes? Thank you, Thomas

2 1

SDF partial charges
by Elaine Meng 04 Feb '10

04 Feb '10

Hello, An additional follow-up to Nancy's question from Jan 31. <http://www.cgl.ucsf.edu/pipermail/chimera-users/2010-January/004754.html > Daily builds (version 1.5) dated Feb 4 or newer will now automatically read the partial charges in 3D SDF files obtained directly from the PubChem database. <http://pubchem.ncbi.nlm.nih.gov/release3d.html> However, I wanted to caution everybody that the protonation states of the resulting molecules are not what you would expect at physiological pH. The functional groups that would generally be charged near pH 7 are neutralized, at least from the few examples that I've examined: carboxylic and other acids fully protonated rather than formally negative, aliphatic amines neutral rather than formally positive. For example, alanine is given as H2N-CH(CH3)-COOH rather than + H3N- CH(CH3)-COO - If that is the case for all of the 3D SDFs obtained directly from PubChem (Nancy, you may want to take a closer look at a sample of your structures), I would not recommend them for docking. Instead, you may want to get small molecule structures from some place that has attempted to put them in reasonable charge states, such as the ZINC database. <http://zinc.docking.org/> Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

Calculating sigma level for EM map
by Thomas Goddard 04 Feb '10

04 Feb '10

Hi Andy, I don't know any convention defining the sigma value for an EM map. For x-ray maps there is a convention because the density is periodic you can just take the root-mean square density value across a whole unit cell. Note that that isn't a measure of noise level -- it's just a reproducible value describing the typical density levels across the unit cell. That isn't useful in EM maps because the value depends on how big the box is that contains the non-periodic structure. A bigger box contains more grid points outside the structure (values near zero) that make the root-mean square value (RMS) smaller. So such an RMS value isn't a reproducible measure of density values since it depends on the box size. I think when sigma is mentioned in EM papers they tend to mean the noise level. I don't know of any standard protocol for determining the noise level. If you knew the sigma level you wished to use, Chimera is still not able to display density values in sigma units. That is on our feature request list. Currently you have to take the values Chimera displays and divide by the sigma value yourself. I haven't added this capability yet because the notion of sigma does not seem to be well defined in EM work. Since Chimera map analysis is primarily used for EM, not x-ray, showing sigma units has not been a high priority. Tom -------- Original Message -------- Subject: Re: Threshold From: Anindito Sen To: Tom Goddard Date: 2/4/10 1:09 AM > Hi Tom > > I should have been more specific- my reconstruction is a EM density map > of a helical biopolymer. In that case what should be the correct > approach to calculate the threshold. Can you site any reference which > may be useful in this regard? > > Do we have the option of directly obtaining sigma value for the > threshold in Chimera ? > > Dr. Anindito Sen (Ph.D) > > --- On *Thu, 4/2/10, Tom Goddard* wrote: > > > From: Tom Goddard > Subject: Re: Threshold > To: "Anindito Sen" > Date: Thursday, 4 February, 2010, 9:29 > > Hi Andy, > > That may be right. But there are many issues. If your map is for > a crystal unit cell then that seems reasonable. In other cases > where the map is not a crystal unit cell then the RMS of the whole > map will depend on what the boundaries are of the map. For > instance, for an EM single particle reconstruction the RMS will > depend on how much padding of zeros there is, ie how big the box > is. If it is an x-ray map but not a unit cell again the RMS will > vary depending on what part of the map is taken. > > Tom > > > -------- Original Message -------- > Subject: Threshold > From: Anindito Sen > To: Tom Goddard > Date: 2/3/10 7:23 PM >> * >> >> Hi Tom >> >> I am "cropping" out high electron dense region from my >> density map to determine the volume of that region. The value of >> the Level in my Volume viewer is 438 (Range -618- 1024). The other >> factors are : >> >> f15_volume035.brix: mean = 23.123, SD = 137.14, RMS = 139.07 >> >> Therefore following your email, can I say, threshold is 438/139.07 >> = 3.1s >> >> Thanks for your help. >> >> Best Wishes >> >> Andy >> >> >> >> Tom Goddard* >> /Tue May 20 15:54:10 PDT 2008/ >> ------------------------------------------------------------------------ >> Hi Dave, >> >> Chimera can report the mean, standard deviation and root mean square >> map value using menu entry >> >> Tools / Volume Data / Volume Mean, SD, RMS >> >> The values using whatever normalization the map file has. If you divide >> the threshold level you set in the volume dialog by the RMS value you >> will get a sigma value. Actually I'm not sure if that is correct -- >> depends on the definition of sigma. Maybe you have to take the volume >> dialog number, subtract the mean and divide by the SD. The reported SD >> and RMS differ only in that the SD is the standard deviation of the map >> about the mean while the RMS is the standard deviation about 0. >> >> Allowing the volume dialog to show the sigma values directly is on our >> requested features list (item 88) but has not yet been implemented. >> >> http://www.cgl.ucsf.edu/chimera/plans.html >> >> Tom >> >> >> David Chenoweth wrote: >> >/ 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 >> />/ >> / >> >> ------------------------------------------------------------------------

1 0

Smooth Surface
by sudheer molugu 03 Feb '10

03 Feb '10

Hi, I've installed the latest chimera version. I wanted take pov-ray pictures of a cryo-EM map. I would greatly appreciate if you can help me in make the map surface smooth. I couldn't find the option for smooth surface. Thank you, Sudheer.

2 1

Mac 64-bit Chimera for large data sets
by Tom Goddard 02 Feb '10

02 Feb '10

A 64-bit Mac Chimera daily build is now available for Mac OS 10.6. It will not run on Mac OS 10.5. http://www.cgl.ucsf.edu/chimera/download.html#daily If you work with EM maps larger than 1 Gbyte or molecular models of several hundred thousand atoms the larger addressable memory in the 64-bit version will help avoid out-of-memory errors and crashes. The 32-bit Mac Chimera versions can only address 4 Gbytes of memory and because libraries, stack and other uses of memory the practical working data size limit for 32-bit versions of Chimera is about 1 Gbyte. You should have more than 4 Gbytes of memory installed in order to benefit from the 64-bit version. The 64-bit Mac Chimera is in early testing so will have more bugs than usual. I've tested the 64-bit Mac Chimera running Gaussian filtering on a 2048 by 2048 by 800 map requiring about 3.2 Gbytes for the floating point result and 0.8 Gbytes for the original map. This worked correctly (took about 3 minutes on a machine with 6 Gbytes of memory) but failed with 32-bit Mac Chimera. We are also working on a 64-bit Windows Chimera that will work with Windows 7. This may be available within a month if no serious obstacles are encountered. A 64-bit Linux Chimera has been available for a few years. Tom

1 0

alter volume data with python
by Michael Zimmermann 02 Feb '10

02 Feb '10

Dear Chimera users, I cannot find a way to search the chimera-users archive, so I appologize if this has been asked already. I wish to alter some volume data in specific ways; delete (zero out) all volume values that do not meet certain density criteria. The following code modifies the matrix values, but I can't figure out how to update the map that is being displayed in the volume viewer. I would like to be able to do something like: opened[0].full_matrix = H Then I would only see the swath that I "selected" with the following code. # ------------------------------------------------------------------------ source = '1R0A_antigen_6A_8s_0.425f_inv.mrc' opened = chimera.openModels.open(source) em = opened[0] H = em.full_matrix() s = H.shape for k in range(0,s[2]-1): for i in range(0,s[0]-1): for j in range(0,s[1]-1): if(H[i,j,k] >= -.28) and (H[i,j,k] <= -0.001): H[i,j,k] = H[i,j,k]+1 else: H[i,j,k] = 0 # ------------------------------------------------------------------------ Thank you, -- Michael Zimmermann Ph.D. student in Bioinformatics and Computational Biology Department of Biochemistry, Biophysics and Molecular Biology Iowa State University

3 2

SDF Partial Charges
by Nancy 01 Feb '10

01 Feb '10

Hello, I am performing protein-ligand docking simulations, and the preferred ligand input file format is Mol2. I obtained some of my ligand structures from PubChem in SDF format, and I noticed that the SDF files contain partial charges ("PUBCHEM_MMFF94_PARTIAL_CHARGES"). Is there a way to preserve the charges in Chimera when converting to Mol2 file format? Thanks in advance. Nancy

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Converting SDF to Mol2: Errors
by Nancy 01 Feb '10

01 Feb '10

Hi All, When I convert an SDF file to Mol2 format using UCSF Chimera, I noticed that some valence errors were introduced. I can correct these errors for individual molecules, but doing so for large sets becomes cumbersome; is there any solution to this problem? Thanks in advance. Nancy

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Re: [Chimera-users] [Chimera] #8137: undesirable window placement (was: Chimera bug report submission)
by Eric Pettersen 01 Feb '10

01 Feb '10

Guy Nimrod wrote: > When I do an action that opens a new window (e.g. ‘file’ -> ‘save > session as’ or ‘file’-> ‘fetch by ID’), it seems that the new window > is located in a random position. Sometimes it is out of the borders > of the screen which is very problematic. Hi Guy, I think the new window-placement behavior is an improvement for most people. Nonetheless, it seems to be a problem for you so I've changed it into a preference (with the new behavior as the default). Starting with tomorrow's daily build there will be a preference in the General category called "Try to avoid placing dialogs over main window" which you can change to "false". Unfortunately the daily build for Windows hasn't been working lately, so it may be a few days before you can get a version with this preference available... --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

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Re: [Chimera-users] holle,sir!
by Elaine Meng 30 Jan '10

30 Jan '10

On Jan 29, 2010, at 10:14 PM, gytjyb wrote: > holle,sir! nice to send a letter to you! > (1) about FindHBond .I can find out some HBond between ligand and > receptor,by chimera. I also use Accelrys Discovery Studio to find > out some HBond . but Accelrys Discovery Studio find out HBond to be > more than chimera. why?which one result is ture? > (2)what is meaning about Clashes/Contacts?what is useful for Finding > Clashes/Contacts > (3)how can i find out interaction between ligand and receptor and > classify displaying. > (4)can i use this software to publicate my paper ,directly? > best wishes for you ! (1) FindHBond vs. other programs. Different programs use different methods and cutoffs, and there is no reason to expect exactly the same results. The world of science does not agree on one exact definition of H-bond. Each program should explain its own method, as we have in the FindHBond documentation. Click "Help" on the FindHBond dialog or go here: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/findhbond/findhbon… > Also, this same question was discussed 2 days ago on the chimera-users list, see: <http://www.cgl.ucsf.edu/pipermail/chimera-users/2010-January/004746.html > (2) What are clashes and contacts? This is explained in the Find Clashes/Contacts documentation. Click "Help" on the Find Clashes/Contacts dialog or go here: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/findclash/findclas… > (3) use FindHBond and Find Clashes/Contacts. The "Structure Analysis and Comparison" tutorial is one example of using these tools: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ squalene.html> (4) yes, you can use images and calculation results from Chimera in your paper, but please remember to credit Chimera as described here: <http://www.cgl.ucsf.edu/chimera/docs/credits.html> Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

H Bonds in MD simulation
by snoze pa 29 Jan '10

29 Jan '10

Dear Chimera Users, I am analyzing a MD trajectory in chimera. After selecting H binds when I am playing the trajectory, then it always shows the hydrogen bond. Though some of the bonds are broken during the simulation but it always connect the step 1 h bonds connected.. How can I show the h bonds which breaks during the simulation. Thank you very much for your help. S

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Re: [Chimera-users] Rename atoms...and chains, residue numbers
by Jonathan Sheehan 28 Jan '10

28 Jan '10

On Mon, Jan 25, 2010 at 4:25 PM, Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: > This is actually a little trickier than it really should be in the current > builds. As of tomorrow's daily build the following will work without any > issues to set the name of selected atoms to 'X1': > from chimera import runCommand > runCommand("setattr a name X1 sel") > --or-- > from chimera import selection > for a in selection.currentAtoms(): > a.name = "X1" Hi- Following up on this, I'd like to offer a feature request regarding structure editing. Two of the most common tasks I need to do when constructing a model are: renaming the chains in the structure, and renumbering stretches of residues. I can imagine two menu items similar to "Actions->Atoms/Bonds->Delete" named "Set chain ID..." and "Renumber residues from..." that could operate on the current selection. I suspect these menu options (or something similar, maybe under "structure editing"?) would be helpful to many folks. It could be a lot faster / easier than generating the right awk line or venturing into Emacs' PDB-mode. :-) Would this be difficult to implement? Thanks for considering it, -Jonathan -- Jonathan Sheehan, Ph.D. Comput. Biol. Educ. and Outreach Vanderbilt Univ. Ctr. for Struct. Biol. 5138 MRB3, 465 21st Avenue S. Nashville, TN 37232-8755

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Re: [Chimera-users] Chimera-users Digest, Vol 81, Issue 21 - chopped ccp4 maps in chimera
by Boaz Shaanan 28 Jan '10

28 Jan '10

Hi, The possible reason for the chopped ccp4 maps when they are displayed in Chimera (whereas they're fine Coot) may have to do with the fact that as far as I know Chimera does not apply the crystallographic symmetry operations to the ccp4 map (at least that's how it used to be in v1.3), whereas Coot does. So if the map is defined for the asymmetric unit only, it has to be expanded in order to cover all the region which one wants to display before being read into Chimera. There could of course be other reasons for the chopped maps. Cheers, Boaz ----- Original Message ----- From: chimera-users-request(a)cgl.ucsf.edu Date: Thursday, January 28, 2010 21:11 Subject: Chimera-users Digest, Vol 81, Issue 21 To: chimera-users(a)cgl.ucsf.edu > 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: Chimera movie question (Tom Goddard) > 2. Contouring ED Map: Sigma versus Chimera > thresholds (Veer Bhatt) > 3. Re: Contouring ED Map: Sigma versus Chimera thresholds > (Elaine Meng) > 4. Contouring ED Maps (Hector Viadiu) > 5. Re: Contouring ED Maps (Tom Goddard) > 6. H Bonds in MD simulation (snoze pa) > 7. Re: H Bonds in MD simulation (Elaine Meng) > > > ----------------------------------------------------------------- > ----- > > Message: 1 > Date: Wed, 27 Jan 2010 12:51:19 -0800 > From: Tom Goddard <goddard(a)cgl.ucsf.edu> > To: Bridget Carragher <bcarr(a)scripps.edu> > Cc: chimera-users(a)cgl.ucsf.edu > Subject: Re: [Chimera-users] Chimera movie question > Message-ID: <4B60A747.5030705(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi Bridget, > > I put an example animation on the Chimera web site in the > animation > gallery called "Herpes virus slices". There is also a link > to a command > script which makes this movie. You just use File/Open... > in Chimera to > run the command script. > > > http://www.cgl.ucsf.edu/chimera/animations/animations.html > Tom > > > > > > OK, thanks Tom. Any tips on how to do all three planes > at once - or > > > rather keep the others constant while eating though the side > plane. I > > > have sen movies like this but can;t seem to figure out how > to do it in > > > Chimera. > > > Bridget > > > > > > > ------------------------------ > > Message: 2 > Date: Wed, 27 Jan 2010 19:12:31 -0500 > From: Veer Bhatt <veer82(a)gmail.com> > To: chimera-users(a)cgl.ucsf.edu > Subject: [Chimera-users] Contouring ED Map: Sigma versus Chimera > thresholds > Message-ID: <C41C6E8E-343B-4FA1-BB71-49BAADB32DF2(a)gmail.com> > Content-Type: text/plain; charset="us-ascii"; Format="flowed"; > DelSp="yes" > > Hi, > This in context of using Chimera to view *ccp4 format > electron > density maps. How does Chimera 'Threshold Level' ('Level' in > Volume > viewer) equate or relate to sigma level reported by some > other > programs. For example a 'Level' of 0.4 seems like a map > contoured at > 1.5 sigma or so. > I was wondering if someone could point out how these two are > related, > more precisely. > > Thanks > > Veer Sandeep Bhatt > >

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Contouring ED Map: Sigma versus Chimera thresholds
by Veer Bhatt 27 Jan '10

27 Jan '10

Hi, This in context of using Chimera to view *ccp4 format electron density maps. How does Chimera 'Threshold Level' ('Level' in Volume viewer) equate or relate to sigma level reported by some other programs. For example a 'Level' of 0.4 seems like a map contoured at 1.5 sigma or so. I was wondering if someone could point out how these two are related, more precisely. Thanks Veer Sandeep Bhatt

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lighting in Chimera
by Dan Gurnon 27 Jan '10

27 Jan '10

I wanted to tell you all that I love the new "glossy lighting" feature- now its easy to see the difference between the inside and outside of a surface when you use the per-model clipping tool. Without it, I had a hard time getting a sense of depth when a surface was clipped. But with the improvement glossy lighting brings, I have begun to wonder if other improvements in coloring and lighting are in the works or are possible. For instance, I use radial coloring with a grey palette to help my students pick out tunnels and pockets in a surface, but a better method would ambient occlusion on-the-fly. I've seen it in the molvis program "Qutemol", though the program does little else. Alternatively, is it possible to change the quality of shadows enabled in the effects window? And on a separate note, is it possible to change the inside color of a surface (something like "ribinsidecolor" for surfaces?) Thanks Dan -- ____________________________ Daniel Gurnon, Ph. D. Assistant Professor of Chemistry DePauw University Greencastle, IN 46135 p: 765-658-6279 e: danielgurnon(a)depauw.edu

5 6

running command scripts
by Michael Zimmermann 27 Jan '10

27 Jan '10

Dear Chimera users, I am getting to know Chimera a bit more and was just going through the scripting tutorial here: http://www.cgl.ucsf.edu/Outreach/Workshops/UCSF-Fall-2005/09-ScriptDemo/Scr… For the command line script 1gfl.com, the tutorial just says "run it" but does not say how. I just typed "run 1gfl.com" in the chimera command line, but I get a syntax error in the script. I can't seem to copy the error text, so a screenshot is attached. Is this an issue with the script or how I am running it? I use chimera v. 1.4 on win XP - 64bit. Thank you, Mike Z

3 2

Rename atoms...
by Yasser Almeida Hernández 25 Jan '10

25 Jan '10

Hi.. How can i rename atoms? How would be the script python syntax? Thanks Best regards -- Lic. Yasser Almeida Hernández Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 271-7933, ext. 246 ---------------------------------------------------------------- Correo FENHI

2 1

Fitting a structure to a DAMMIN/SAXS model/volume
by Byrd, Robert A. (NIH/NCI) [E] 25 Jan '10

25 Jan '10

Chimera Team & users, We have been using SAXS data and the DAMMIN software from the Svergun group. The bead model that DAMMIN produces approximates the shape and volume of the molecule. If one has a three dimensional structure of the molecule, then it becomes valuable to do a best superposition of the structure into the bead-model shape. Chimera is our preferred molecular display & analysis software, and we would like to perform this fitting in Chimera. Do you have any experience in how to display the bead-model output of DAMMIN and to fit or superimpose the bead model with a known structure? Thanks Andy Byrd

2 1

Re: [Chimera-users] Failed surface calculation
by Elaine Meng 25 Jan '10

25 Jan '10

Hi Ibrahim, First, make sure you set the New Surfaces preference value before showing the surface for the first time -- it would not affect a surface that already exists (even if it is hidden when you set the preference). If the surface already exists, you could change it to single-component by changing its attributes, such as with the command given in my previous message. However, if the Reply Log says there is only one component of the surface in both sets of parameters, I think it is still possible for a surface area to decrease when the VDW radii increase. I'm imagining a case where there is a lot of concavity. Similar to the situation of an inside bubble shrinking or disappearing, a concave part of the surface could become shallower or much less extensive as the VDW radii are increased. This is just a case I'm imagining. If you feel there is an error, please use "Help... Report a Bug" in the Chimera menu and be sure to describe exactly what you did to get the two area measurements, what two values you are comparing, and attach the PDB file of the structure (or just include the PDB ID in your description if it is taken directly from the Protein Databank). Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

2 1

Failed surface calculation
by Ibrahim Moustafa 23 Jan '10

23 Jan '10

Dear Chimera, I¹m trying to calculate the surface for a protein but I get an error ²Surface calculation failed, mscalc returned code 5². I tried to change the probe size from 1.4 to 1.5 or 1.7 but still getting the same error. I know there is some issue with The code that calculates the surface (if I¹m not wrong) but I wonder if there is a way to get around this. For some smaller pdb files I don¹t have this problem. I¹m not sure if the size of the protein is a factor here. The protein having the problem is a single chain protein with 880 amino acids. Any advice? Thanks for help. Ibrahim

2 4

Compatibility of Chimera with MacOS 10.4.11. PPC
by Arwid.Bierbach 22 Jan '10

22 Jan '10

Ldies and Gentlemen, The Chimera version Mac OS X (Aqua, PowerPC) chimera-alpha-osx_ppc_aqua.dmg Size: 73241868 bytes MD5: 39623fa9e0d9f4a869a4c985d45223bb Jan 22, 2010 is not compatible with G4 PPC Mac OS 10.4.11. Do you plan to quit the G4 PPC OS 10.4.11. - Compatibility ???? With best regards, Dr. Arwid Biebach, Germany

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Massive superposing...
by Yasser Almeida Hernández 22 Jan '10

22 Jan '10

Hi... I'm performing a massive superposing of aminoacids in different conformations. The first model is a arginine "template" reference structure that is the fixed model in all matching iterations. I've loaded 236 models and i want to match the arginine guanidine group on the template guanidine. In each iteration i execute two matching, with different atoms selections. The first selection is the "right" selection: CD,NE,CZ,NH1,NH2 and the second is the "inverse" selection: CD,NE,CZ,NH2,NH1. I run the two superpositions, and i want to show that with the minimal RMSD between the guanidine groups. This is the code: import chimera from chimera import runCommand right = "@CD,NE,CZ,NH1,NH2" inverse = "@CD,NE,CZ,NH2,NH1" for i in range(2,328): print "Superposing..." runCommand("match #"+str(i)+right+" #0"+right+"; close 1") right_rmsd = runCommand("rmsd #"+str(i)+right+" #0"+right+"; close 1") runCommand("match #"+str(i)+right+" #0"+right+"; close 1") inverse = runCommand("rmsd #"+str(i)+inverse+" #0"+right+"; close 1") if right < inverse: print "Minimum RMSD =",right,"\n\n" runCommand("match #"+str(i)+right+" #0"+right+"; close 1") elif right > inverse: print "Minimum RMSD =",inverse_rmsd,"\n\n" runCommand("match #"+str(i)+right+" #0"+right+"; close 1") In principle this script should show the matching with the minimum RMSD, but it doesn't work. Please, help... Thanks -- Yasser Almeida Hernández, BSc Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 271-7933, ext. 246 ---------------------------------------------------------------- Correo FENHI

2 1

Measuring Distances in Chimera
by Beale, John 21 Jan '10

21 Jan '10

Hello, I am trying to measure distances between atoms using the Tools -> Structure Analysis -> Distances routine. Chimera is requesting that two atoms must be selected in the main graphics window for this to work. I can't figure out how to select the atoms. Can someone help me? John

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Ligand Binding to Homodimeric Proteins
by Nancy 17 Jan '10

17 Jan '10

Hi All, I am performing molecular docking simulations of a ligand binding to a homodimeric protein, to determine a potential binding site(s). Due to the symmetrical nature of a homodimer, I would expect that the binding site(s) on one protomer would be identical on the other protomer. Therefore, a ligand should bind with equal probability and affinity to both sides of the protein. However, when I perform a molecular docking simulation (using an X-Ray crystal structure), the ligand preferentially binds to one side of the homodimer. Is this outcome likely the result of errors inherent in the X-Ray crystal structure, as one would expect identical binding to both sides? Thank you very much. Nancy

2 2

adding hydrogens and charges
by Elaine Meng 17 Jan '10

17 Jan '10

> 1 how can i calculate the charges for molecular. > to calculate the charges both for ligand and receptor > individually. > if i want to do docking,if i must calculate charges. > 2 how can i add hydrogen for HIS. Maybe , no exact position for HIS. > how can i add hydrogen directly? > thank you very much! > Hello, Use the Dock Prep tool (in menu, Tools... Structure Editing... Dock Prep). It can do several things to prepare a structure, including adding hydrogens and charges. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/dockprep/ dockprep.html> Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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Re: [Chimera-users] [chimera-dev] Calculating RMSD
by Elaine Meng 15 Jan '10

15 Jan '10

Hi Victor, I'll CC the chimera-users(a)cgl.ucsf.edu list -- that address is better for general Chimera "user" questions, while chimera-dev is more for "programmer" questions, i.e. involving python or other code. The "rmsd" command does not automatically use serial number to pair the atoms. You can control the order by specifying the residues and their atoms in the command. Of course, that can be painful if you want to include very many atoms in the calculation. If the order is not given in the command, "the atoms within a residue are ordered first by name, and where these are identical, by alternate location identifier, and where these are also identical, by serial number" as described here: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/rmsd.html> You can see command manual pages using the "help" command, e.g.: help rmsd What approach is best depends on your particular case -- whether these are multi-residue macromolecules or single-residue small molecules, and how many atoms you want to include in the calculation. If they are single-residue small molecules, you might just modify the mol2 files so that the atoms you want to pair have the same names in the two structures (but unique within a structure). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Jan 15, 2010, at 2:11 AM, Victor Muñoz wrote: > Hi, > I want to calculate the RMSD between two mol2 structures in place. > The two structures are different forms of the same structure. I > haver modified the mol2 so that the two of them have the same > serialNumber in their respective atoms. The problem is that when I > use the command rmsd #model1 #model2, it return an incorrect value > of the rmsd, as the value showed is too high, about 5, when it > should be about 1 (the two structures are very similar). Is there > any way to calculate the RMSD value in place correctly or I am > doing anything wrong? > Thanks for your help. >

1 0

Re: [Chimera-users] [chimera-dev] adding an atom at the centroid of a blob
by Jean Didier Pie Marechal 14 Jan '10

14 Jan '10

Thanks a lot Elaine for answering me, I was indeed interested in both user interfase ...as well as the python shell one... best, jd Dr. Jean-Didier Maréchal Lecturer Computational Biotechnological Chemistry @ Transmet 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: Elaine Meng <meng(a)cgl.ucsf.edu> Data: Dimecres, Gener 13, 2010 11:26 pm Assumpte: Re: [chimera-dev] adding an atom at the centroid of a blob > > On Jan 13, 2010, at 8:01 AM, Jean Didier Pie Marechal wrote: > > > Hi everyone, > > I have obtained cavities for a given atom selection using surfnet > > > and I want to put an atom at the centroid of the main blob. I > know > > how to do this for a selected set of atom but I am struggling > with > > the surfaces. > > > > At this point, I splitted it (accelator Sc) and then I can select > > > the blob I am interested in. But how could I create a particular > > object for this blob? From there, how could I add an atom (i.e. > > helium) and the centroid of the blob? > > Thanks for any help, > > JD > > Hi JD, > > Now that you have your one surface piece selected (and nothing > else), > you could use the command "focus sel" or menu item "Actions.. > Focus" > to center the view on it, then add the atom at the center of view > with the Build Structure tool (under Tools... Structure Editing). > You would go to the "Add Atoms" tab in that tool, choose "atom" and > > click "Add." > > It may not be the centroid of the blob as calculated from its > vertices, but the center of its bounding box. You may want to try > it > and see if the result is sufficient. > > That's the user interface way. Maybe you meant in python -- if so, > > somebody else will have to answer! > > Best, > > Elaine >

1 0

importing colored VRML file into cinema 4d
by odonnell＠chem.fsu.edu 14 Jan '10

14 Jan '10

Hello, I'm curious if anyone has had difficulty importing a colored VRML 3D object into Cinema 4D. I have exported a colored VRML file from chimera but the color is lost when opening it in the 3D graphics program Cinema 4d. Reopening the VRML file in chimera shows the color is there. Thanks in advance for your time. -Odie ---------------------------------------------------------------- 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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Re: [Chimera-users] [chimera-dev] adding an atom at the centroid of a blob
by Elaine Meng 13 Jan '10

13 Jan '10

On Jan 13, 2010, at 8:01 AM, Jean Didier Pie Marechal wrote: > Hi everyone, > I have obtained cavities for a given atom selection using surfnet > and I want to put an atom at the centroid of the main blob. I know > how to do this for a selected set of atom but I am struggling with > the surfaces. > > At this point, I splitted it (accelator Sc) and then I can select > the blob I am interested in. But how could I create a particular > object for this blob? From there, how could I add an atom (i.e. > helium) and the centroid of the blob? > Thanks for any help, > JD Hi JD, Now that you have your one surface piece selected (and nothing else), you could use the command "focus sel" or menu item "Actions.. Focus" to center the view on it, then add the atom at the center of view with the Build Structure tool (under Tools... Structure Editing). You would go to the "Add Atoms" tab in that tool, choose "atom" and click "Add." It may not be the centroid of the blob as calculated from its vertices, but the center of its bounding box. You may want to try it and see if the result is sufficient. That's the user interface way. Maybe you meant in python -- if so, somebody else will have to answer! Best, Elaine

1 0

Looping with Chimera commands
by Yasser Almeida Hernández 12 Jan '10

12 Jan '10

Hi... It's possible run a Chimera's command iteratively? I have loaded several structures (more than 300) and i want to superimposed them to a reference structure. How i perform the matching command for every structure iteratively? Thanks -- Lic. Yasser Almeida Hernández Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 271-7933, ext. 221 ---------------------------------------------------------------- Correo FENHI

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movie
by Alex Perálvarez Marín 12 Jan '10

12 Jan '10

Hi, I have the output files for an MD movie from Gromacs, an xtc and a tpr file. When trying to build the movie, Chimera ask for a tpr and trr files for the Gromacs input. I try anyway with my files but naturally Chimera crashes. Any help for this? Thank you in advance. Alex.

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problem to download chimera
by Gabriele Gucciardo 12 Jan '10

12 Jan '10

Dear Chimera developers, I have some problem to download Chimera. I'm trying to download the Chimera software. Once I clicked on the "download link" in the home web page of chimera, a new blank page was opened but nothing happened. I'm currently using Mac os X 10.4.11. I used browser safari 4.0.4 and Firefox 3.5.7, both gave same results. Kind regards, Gabriele Gucciardo School of Chemistry & Chemical Biology College of Life Sciences UCD, Belfield, Dublin 4 Ireland 00353 1 7162972 gabriele.gucciardo(a)ucd.ie

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showing conservation
by Elaine Meng 07 Jan '10

07 Jan '10

On Jan 7, 2010, at 6:30 PM, gytjyb wrote: > hello, > 1 how can i use this software to do molecular dynasty? > 2 can you tell me how to asure conservation sequence through > protein alignment. > maybe this is just for basic knowledge,but i am a freshman. > Hello, It is better to send Chimera questions to chimera-users(a)cgl.ucsf.edu instead of just to me. (1) maybe you mean molecular dynamics - sorry, Chimera does not do molecular dynamics. (2) I recommend going through some of the Chimera tutorials. There are some beginner tutorials and others that include showing conservation and aligning protein structures. You can see the tutorials by choosing "Help... Tutorials" from the Chimera menu, or by going to our web site: <http://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/frametut.html> Also, I have my own page on where you can get sequence alignments for viewing in Chimera: <http://www.cgl.ucsf.edu/home/meng/sources.html> Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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