- Chimera-users - RBVI Mailing Lists

merge mrc volumes
by carsten.mim＠yale.edu 17 Mar '09

17 Mar '09

Hi there, I constructed a model with different .mrc files. Now I want to save the model as a merged *.mrc file, containing all previous files. Thanks Carsten

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Changing default element colors
by Dipl.-Ing. Thomas Mitterfellner 17 Mar '09

17 Mar '09

Hello! Can the default element colors be changed easily and if so, how? Thank you, Tom

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Chimera
by taritkumar MITRA 17 Mar '09

17 Mar '09

Dear Sir, I have just installed windows version of Chimera. I am a retired Chemist taken up Molecular Modeling as a hobby. I have some experience of using Spartan and Hyperchem. I would very much like to use the Chimera specially for studies Docking. Are theire any publication or books which will help me in learning to use Chimera. I f so I would like to buy it. Can you please help? With regards Tarit taritmitra(a)hotmail.com

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DICOM maps
by triffo＠rice.edu 17 Mar '09

17 Mar '09

anyone out there know the easiest way to get a DICOM map (typical format for medical CT/MRI data; volume density map; .dcm file extension) into chimera? Is there a translator out there that will reformat DICOM data into a chimera-friendly volume map? thanks, -Jeff

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heme (fe) containing enzyme
by Agus Setiawan 17 Mar '09

17 Mar '09

Hi, I'm a student of Pharmacy and I just learn about chimera.Actually, I want to run a docking using Autodock so I have to minimze the structure of macromolecule first. I choose Chimera to minimize the structure of macromolecule. However, there is an error because the Fe atom doesn't have GAFF"Unable to find GAFF type for #0:500.A@FE"I also have a problem with hydrogen at Histidin residu"no MMTK name for H at standard HIS"How can Isolve this problem?I'll be very thankful for your answers.Best Regards, Agus Lee.

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Re: [Chimera-users] Making movies
by Elaine Meng 17 Mar '09

17 Mar '09

On Mar 16, 2009, at 10:13 PM, yimnai forlemu wrote: > Hello Elaine, > I have a quick question and was wondering whether I can use chimera > to archieve my goals.I have ran a BD simulation and saved > trajectories of my particles. My question is whether it is possible > for me to use chimera to create a movie from the BD simulations > trajectory data.If yes please could you just direct me to the > tutorial that can help me accomplish that goal. > Thanks > Neville Hi Neville, I don't know what "BD simulation" is. Chimera's "MD Movie" tool can read trajectory output from several programs: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/movie/framemovie.h… > If you have one of those formats, or can convert your output to one of those formats (for example, multiple PDB files), MD Movie can show the trajectory. You can control how the molecules look in Chimera as you normally do, then use "File... Record movie" from the MD Movie dialog to create a movie. This tutorial uses the MD Movie tool to do various things, including saving a movie: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ensembles2.html#p… > There are other ways to save a movie (not necessarily using the MD Movie tool). This page has more general information including links to example scripts and other movie-making tutorials: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/movies.html> I hope this helps, Elaine P.S. For a reliable response, please send mail to chimera-users(a)cgl.ucsf.edu rather than to me directly. If you send mail to only me and I'm run over by a bus, you will never get an answer!

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Session management suggestions
by Thomas Goddard 16 Mar '09

16 Mar '09

Matt Dougherty sent 4 session file management suggestions. 1) Session description text, browsable. 2) Copying camera positions between sessions. 3) Session version numbers with matching filename extensions. 4) Automated checkpoint session saving. Details below. Tom Matthew Dougherty wrote: > 1) I frequently have to use a lot of session files in combination with a > lot of command files to generate animations. > > One session file might be used with multiple command files. > > I try to pack as much information into the filename as a way to keep it > all organized, but this is becoming cumbersome. > the filenames are becoming cryptic to keep them short; plus I multiple > drafts I need to maintain in case the researcher wants to go back to a > prior visualization. > > It would be good to have a item in the' File' pull-down-menu to handle > summaries or descriptions. > > By activating it, I could type in a paragraph as to what is going on > with the session. > > In a bigger picture, it would be good to be able to start chimera, and > somehow peruse through these descriptions, but not have to load the > session to read the description. > > 2) many times in an animation project I start with a common session file > containing all the data sets in sync, and create multiple derivative > session files to handle different aspects of the animation, usually with > the unused datasets deleted for a particular animation session for > reasons of improving computation speed and loading for a particular > animation clip. > > sometimes I would like to move a set of camera positions created in one > of the daughter session files to another daughter session file. > > Matthew Dougherty wrote: > 1) optional automated versioning. Sometimes I when I am working on an > animation I need to keep the intermediate versions, particularly when I > am less certain about what I am doing and the complexity of the session > goes up. > > check box somewhere that causes saving to automatically prepend "_V22" > before ".py", for version 22 in this example, and _V23 for the next > save, etc. > > 2) optional automated checkpoint saving such that the interval time can > be set. sometimes when working on a complex session it get a crash and > I have not saved it, so I have lost all my work from the previous save, > which could be 1-4 hours.

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Octamer to dimer
by John Lowenstein 16 Mar '09

16 Mar '09

Dear Folks, In PDB 1ewj the structure comes up as an octamer. The physiological entity, in which I am interested, is a dimer. I can eliminate three of the for dimers, but I have not found a way to eliminate the six extra ligands (bleomycin) associated with the three eliminated dimers. (I want the dimer with two ligands.) Any suggestions? Thanks. Sincerely, John Lowenstein

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confocal stack
by Benoit Zuber 16 Mar '09

16 Mar '09

Hello, Is it possible to browse through the planes of more than 1 volume at a time? I have some confocal data and I want to browse along the X axis of the dataset; each volume corresponds to a confocal channel. Cheers, Ben

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adding CONECT records with nogui option
by shyamala 16 Mar '09

16 Mar '09

Hi Chimera users, I am sure there is a simple way to do this, but I need some help. I want to add CONECT records to a pdb file, given that the input file contains all necessary atom coordinate information. I need to do this within my shell script and I want to start chimera using the nongui option. Now, doing some google seach brought up this solution to add CONECT records (in the command line within CHIMERA gui) pdbrun nouser conect cat > filename.pdb where filename.pdb is the name of the output file with CONECT records added. the above mentioned command works when I pull up the file on GUI CHIMERA My question is then how would I use such a command when I want to use it in the nogui option. I have multiple files (>100) for which I need to add CONECT records and I want to do it with a script. Also, if someone could point me to a good resource for writing python scripts that can be then passed on to chimera, I would be grateful. Thanks, Shyamala Shyamala Iyer Graduate Student Department of Microbiology PO BOX 357242 University of Washington Seattle, WA, 98195

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