- Chimera-users - RBVI Mailing Lists

Print selected
by m.maletta＠nki.nl 28 Apr '14

28 Apr '14

Dear all, I would like to select all the atoms of the chain B that are less than 3.5A far away from chain A. And I would also like to print out all the distances that Chimera finds. I manage to do the first part with this command, but I do not manage to have a list of all the distances found. select #0:.A za<3.5 & #0:.B Is there a way to get the list? Best and thank you in advance Max __________________________________ Massimiliano Maletta post-doc in NKI Netherlands Cancer Institute -Antoni van Leeuwenhoek Hospital Plesmanlaan 121 B6 1066CX Amsterdam group of Peter Peters www.nki.nl/research/peters/ | www.necen.nl m.maletta(a)nki.nl Tel : +31 20 512 2022 Fax : +31 20 512 2029

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Multiscale models color
by Hernando J Sosa 26 Apr '14

26 Apr '14

Hi, How do you control the color of the surfaces generated by the multi-scale models command "Make models" so that the user can specify the color associated with each chain? I tried to follow the documentation on how to do this but still I don't get it right as I didn't manage to change the colors assigned by default. Thanks Hernando

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1.9 release candidate
by Eric Pettersen 24 Apr '14

24 Apr '14

Hi everybody, There is a release candidate of Chimera 1.9 on the download page. If you can, please try it out and let us know if you have any problems or questions. The differences between 1.9 and 1.8 are covered in the release notes. Thanks! --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

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Export Pov-Ray file with a python script.
by jiserte＠unq.edu.ar 23 Apr '14

23 Apr '14

I'm writing a small python script to generate Pov-Ray with chimera. The script loads a pdb file containing a protein and a ligand, modifies the protein view to ribbon and the ligand to surface. Then exports the .pov file. However the image created by Pov-Ray shows only the surface of ligand. The image is shown correctly in the chimera GUI. If I run the commands one by one in the chimera command line, the .pov file generated is ok. The script is: ----------------------------------------- import chimera from chimera import runCommand runCommand('windowsize 800 600') runCommand('open ../../kinase.domain.2/A.4K9Y.pdb') runCommand('ribbon #0') runCommand('surf ligand') runCommand('export test.pov') ------------------------------------------ After running the script the ReplyLog contains: ----------------------------------------- A.4K9Y.pdb opened /opt/UCSF/Chimera64-1.7/bin/mscalc 1.400000 2.000000 1 MSMSLIB 1.3 started on hamal Copyright M.F. Sanner (March 2000) Compilation flags Surface A.4K9Y.pdb, category ligand, probe radius 1.4, vertex density 2 1 connected surface components Total solvent excluded surface area = 436.845 Total solvent accessible surface area = 772.871 ----------------------------------------- Javier Iserte

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Transparency of selected atoms
by Chinaza Egbuta 23 Apr '14

23 Apr '14

Hi, Is there a way to change the transparency of selected atoms in a model? I am trying to visualize what is behind the plane of my model without using the surface capping function. Thanks! CE Chinaza Egbuta Ph.D. Candidate Department of Pharmacology & SUNY Upstate Cancer Research Institute SUNY Upstate Medical University Syracuse, NY 13210

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Re: [Chimera-users] [chimera-dev] read file by python script and color pdb file with script
by Eric Pettersen 22 Apr '14

22 Apr '14

Hi Sariya, Your "check" file contains this (one) line: 67 23 which means that the residue range you generate is ":67-23" which contains nothing. You want "check" to contain "23 67" so that your residue range becomes ":23-67". --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Apr 21, 2014, at 8:33 PM, Sanjeev Sariya <s.sariya_work(a)ymail.com> wrote: > > I am having 2 coordinates in check file. I want to take/read them and paint my pdb file loaded in chimera. > I have chimera in my ~/bin/ > System specs: ubuntu 64 bit, 13.10, 4gb ram > > Below is the command I have used for script-chimera communication > > $ chimera64-1.8.1 --script "y.py check" -- Q6UXT6.pdb > > > I am storing values in listu and want to use them for coloring my file loaded. > > rc("color blue :"+listu[0]+"-"+listu[1]) > > This works well, if hard coded > rc ("color red :55-86") > > I do not get any error. The particular protein length is not colored. > > attached 3 files. > Kindly suggest, how do I proceed. > > > -- > Regards > Sariya > > <Q6UXT6.pdb><y.py><check>_______________________________________________ > Chimera-dev mailing list > Chimera-dev(a)cgl.ucsf.edu > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev

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read file by python script and color pdb file with script
by Sanjeev Sariya 21 Apr '14

21 Apr '14

Hello Chimera team, I am having 2 coordinates in check file. I want to take/read them and paint my pdb file loaded in chimera. I have chimera in my ~/bin/ System specs: ubuntu 64 bit, 13.10, 4gb ram Below is the command I have used for script-chimera communication $ chimera64-1.8.1 --script "y.py check" -- Q6UXT6.pdb I am storing values in listu and want to use them for coloring my file loaded. rc("color blue :"+listu[0]+"-"+listu[1]) This works well, if hard coded rc ("color red :55-86") I do not get any error. The particular protein length is not colored. attached 3 files. Kindly suggest, how do I proceed. PS: I had sent the same mail to chimera-dev(a)cgl.ucsf.edu <chimera-dev(a)cgl.ucsf.edu>; Sorry, I didn't find this mailing list before. -- Regards Sariya

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Structure editing: add charge
by George Tzotzos 21 Apr '14

21 Apr '14

Hi everybody, I’m trying to add to a ligand intended for an MD simulation using Amber. The ligand is 7-octenoic acid. The charge added to the ligand is non-integer 0.999. Given that he unperturbed charge on the protein is +9.000, the charge on the complex is +9.999. Amber does not accept non-integer charges, so it adds on 9 Na+ ions. Is there a way to force the charge on the ligand to be +1.000? Apologies if this question should be addressed to the Amber list, but I used chimera to add hydrogens and charges (AM1-BCC). Regards George

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Problem with charges when writing mol2 file with a python script.
by jiserte＠unq.edu.ar 21 Apr '14

21 Apr '14

I'm trying to write a simple python script to open a mol2 file with a ligand, add hydrogens, add charges and write it into another mol2. The script is this: ----------------------------------------- import chimera #1 from chimera import runCommand #2 runCommand('open ligands/lig_in.mol2') #3 runCommand('addh') #4 runCommand('addcharge') #5 runCommand('write format mol2 #0 lig_out.mol2') #6 ------------------------------------------ The result mol2 file does no contain any charges. However, if a run another script that is exactly like this but does not contain the last line (#6), and then execute the command 'write format mol2 #0 lig_out.mol2' manually, the mol2 file contains charges. I don't understand why there is a difference with both methods. best regards. javier

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how to calculate the core diameter of a trimer (the individual subunits of this trimer is a helix)
by ashok rout 21 Apr '14

21 Apr '14

Hi, I have a transmembrane domain of a protein (20 amino acid long, single helix). The NMR derived structure comes out as a coiled-coil trimer. So can you please assists me how to calculate the core diameter of this trimer. Regards, Ashok -- thanks & regards, Ashok

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