September 2009 - Chimera-dev - RBVI Mailing Lists

select opt
by Victor MuÃ±oz 23 Sep '09

23 Sep '09

Dear Mr/Miss: I'd like to know if there's a way to select the select mode "append" using the command line instead of the visual interface. Thanks for your help. Your sincerelly, Victor Muñoz

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About Backbone Dependent Library
by ylei＠ecs.umass.edu 17 Sep '09

17 Sep '09

Hi all I am currently working on a project, which needs to rebuild the statistics using modified protein structures, say, some other set of proteins. There is one quick question about interpreting the BBDep Library. What's the exact definition of the fourth column "N" in the library file format? I thought for each residue within some (phi,psi) angle pair bin, it is the total number of sidechains found in all of the 850 proteins. However, I checked ASN and GLN these two types of amino acids using "Chimera" to return the (phi,psi) dihedral angles for each ASN and GLN residue among 850 proteins with tens of exceptions which have no dihedral angles returned from Chimera(I just ignore them). Then, I count the number of sidechains for each (phi,psi) bin(10*10 degree). It turned out that this number is not consistent with the "N" value in BBDep. e.g. For ASN at bin (phi=-70,psi=-40), Chimera returns 372 sidechains in total from those 850 proteins, while BBDep says 2348. The difference is so large and very common over almost all the bins. I thought probably there might be some stupid errors in my understanding of the "N" value, but could you point that out for me? Or, did Dunbrack guys use another set of proteins other than those 850 ones? Best regards and thanks, Yang Lei Electrical & Computer Engineering University of Massachusetts, Amherst

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suggestion for feature addition to chimera
by Rocco Varela 09 Sep '09

09 Sep '09

Hello, I have a small suggestion for an additional feature for Chimera that I think would be useful. I often look at structures of multiple small molecules, some artificial and some real, and I noticed something interesting with the way Chimera writes mol2 files. Here is Scenario 1: 1) I open a mol2 file that contains multiple molecules flagged as "separate" MOLECULEs. 2) I save the loaded file as mol2 and select "a single file [combined @ MOLECULE section]" for the "Save multiple models in" option. 3) After saving and reloading this new mol2 file that now has a single MOLECULE section, all the "names" of the previous molecules have been lost. (ex. s-030, s-048, s-055, etc...) Instead in the SUBSTRUCTURE section "UNK0" is used. It would useful if Chimera could name the components of the new single molecule with the proper names. I could easily write a script to fix this after the fact but I thought it might be a useful option for other people too? Scenario 2: 1) Same as 1 above. 2) Now I want to save all the MOLECULEs in the file as separate mol2 files but with the proper "names" that are listed in the original file loaded. Currently the only option is to provide a common name and to append the "model number". It would be nice if we were allowed to NOT provide a common name and allow it to name all the files according to the molecule "names" not model numbers. Thanks for your time :-) Rocco

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problems with xformCoord and coord
by Elisabeth Ortega 09 Sep '09

09 Sep '09

Dear All, I'm doing a script change the coordinates x,y,z for one molecule to move it using xformCoord coordinate system but my script doesn't work very well. My function looks like: atom.setCoord(a.coord()-0.1*(vector(x,y,z))) How can I write it in xformCoord? a.setCoord doesn't return to me xformCoord even if I write all the variables using xformCoord. In other words, I'm asking about the "translation" of the function atom.setCoord() in xformCoord coordinates. Thank You -- Elisabeth Ortega Carrasco Universitat Autónoma de Barcelona (Spain) eortega(a)klingon.uab.es

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Suggestion: define selection name for startup chimera
by Jean Didier Pie Marechal 09 Sep '09

09 Sep '09

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suggestiion 2: altLoc attribute for residues
by Jean Didier Pie Marechal 08 Sep '09

08 Sep '09

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timeline for python2.6 in Chimera on OS X?
by Mark Moll 08 Sep '09

08 Sep '09

On OS X 10.6 (Snow Leopard) the default python version is 2.6. Python 2.5 is also available, but is kind of hacky. Part of the problem is that python2.5 doesn't compile as a framework. Another (possibly related) problem is that Tk depends on Carbon (at least the "native" version does) and Carbon no longer exists in 10.6. See http://bugs.python.org/issue6802 for details. I'm relying both on MacPorts and Chimera for dependencies, so I need them to be in sync (for example, boost.python built against python2.6 won't work with Chimera's python2.5). I could try to hack around the python2.5 problems on 10.6, but it'd be nice if I could drop in python2.6 in Chimera and everything would "just work." This is unlikely going to be the case, so I was wondering if the Chimera team already has a switch to python2.6 planned in its development roadmap. -- Mark

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OT: off-screen app on OSX
by Randy Heiland 04 Sep '09

04 Sep '09

Hi folks, Off-topic, but would one of you have any insight as to why a new vis app I built/ran on OSX appears partly off-screen (off the top). I was thinking that maybe I've seen this same behavior at times with Chimera, but can't recall the circumstances. Fwiw, the app is from vtkedge.org. I'm exchanging emails with one of the developers who has admitted that they haven't done testing on OSX yet. thanks, Randy

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