- Chimera-users - RBVI Mailing Lists

quick question
by A G Szabo 18 Jan '17

18 Jan '17

I am looking at a protein polynucleotide structure. How do I turn the rectangles that represent the individual nucleotide into balls and sticks? Thanks Arthur G. Szabo

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Autodock vina + modeller + ATOM syntax error
by Zirpel, Bastian 18 Jan '17

18 Jan '17

Hi everyone, I'm using Chimera 1.11.2 on windows. I am experience following error after my workflow. I fetched a known pdb model from the servers and generated several structural models of similar sequences using the integrated MODELLER script. Since my pdb model contains a covalently attached cofactor in the active site, I let MODELLER include non-water HETATM into my structural models as well. Afterwards I tried to do substrate/product binding studies with the known pdb model as well as with the generated structural models using the AutoDockVina script. However, when I run the script with the known pdb model, everything works fine. But when I'm running the script with the structural models, I receive following error msg: "Parse error on line 8553 in file "receptor.pdbqt": ATOM syntax incorrect: "Ho" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive." It should be noted that this error does not occur if I won't include non-water HETATM by MODELLER. Makes sense, since having a look at the generated pdbqt file, the FAD lines are generating the error. " HETATM 8554 HO3' FAD 525 62.339 60.023 -29.788 1.00 0.00 0.238 Ho HETATM 8555 HO2' FAD 525 66.741 58.106 -28.406 1.00 0.00 0.397 Ho HETATM 8556 HO3B FAD 525 60.634 66.984 -32.274 1.00 0.00 0.221 Ho HETATM 8557 HO4' FAD 525 65.182 62.428 -29.602 1.00 0.00 0.217 Ho HETATM 8558 1H6A FAD 525 68.751 67.392 -38.565 1.00 0.00 0.157 HD HETATM 8559 2H6A FAD 525 68.156 65.783 -38.183 1.00 0.00 0.157 HD HETATM 8560 HO2B FAD 525 62.183 68.217 -34.408 1.00 0.00 0.253 Ho " I found that AutoDockVina needs a "HD" instead of a "Ho" entry at these positions? Is this correct? So my question is, why is AutoDock vina generating a pdbqt file in the first place which it cannot read properly in the next step? How can I prevent this? I cannot just change the pdbqt entries as AutoDockVina will overwrite it again. Thanks in advance for any help! Bastian

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model panel: long 'clicking time'
by Julian von der Ecken 17 Jan '17

17 Jan '17

Dear Chimera Team, there is a long delay between on and off of the ’S’-checkbox (show button) in the model panel. I mean the model it self vanished instantly but the ckeckbox takes much longer to be set to on/off. Mac OS X 64-bit Version tested (1.11 2016-06-30, 1.11.2 2016-12-02; ): very slow. In older versions (1.10.2 2015-07-23) it was much faster. It is kind unfortunate when you click very fast through all models manually or you just want to alternatively show and hide one model very fast to see differences. Is it possible to set the speed somewhere/somehow? Thanks a lot for your advise Julian ————————————————————————————————— Julian von der Ecken, Ph.D. Max-Planck-Institute of Molecular Physiology Department of Structural Biochemistry Otto-Hahn-Str. 11 44227 Dortmund, Germany room: B2.27 tel: (+49) (0)231 133-2306 e-mail: julian.von-der-ecken(a)mpi-dortmund.mpg.de<mailto:julian.von-der-ecken@mpi-dortmund.mpg.de> institute: http://www.mpi-dortmund.mpg.de group: http://www.mpi-dortmund.mpg.de/forschungsgruppen/raunser

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Transparency of surface colored with electrostatic potential file
by Sarah Piper 17 Jan '17

17 Jan '17

Hi, I was wondering if you can make a surface transparent, which contains an electrostatic potential file (.dx), calculated with APBS? It would be nice to be able to see the ribbon structure of my .pdb file within the coloured surface. I’m using mol maps or SES to create the surface (my surface calculations (MSMS) usually fails, probably because of too large .pdb files) and then color this surface (Surface Color) with the submitted potential file from APBS. If I then want to make the surface with the potential colouring transparent, it doesn’t work. It just works to make the ’normal’ surface color itself transparent (e.g. transp 70,s #1). Does anyone have an idea if I can make the potential file or surface with electrostatic potential transparent as well? Many thanks for your help. Best regards, Sarah

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Visualization Martini coarse grained model in Chimera
by MOHD HOMAIDUR RAHMAN 17 Jan '17

17 Jan '17

Dear All It is possible to visualize martini coarse grained bead of proteins and lipid in Chimera? if yes please guide me for same. Thanks & regards Rahman ''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''' *M*d* H*omaidur* R**ahman *( Research Scholar ) Lab No. 510, Computational Biophysics Lab. Department of Biotechnology Indian Institute of Technology-Madras Chennai-600 036, India *Mobile No = +91- 7845991785* '''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''

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on Unit Cell function
by Smith Liu 17 Jan '17

17 Jan '17

Dear All, Once we load a PDB in chimera, in Tools-Higher order structure-Unit Cell, if we click "Make copies", the copies of the PDB would be created based on space group, with each copy has a specific # (0,1,2,3..., for example). Will you please let me know is any rule available for how the number of # for each copy of PDB was defined? It seems the PDB copies with consecutive specific # were not most closely related in the Chimera display. I am looking forward to getting a reply from you. Smith

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Fixing the Frame size
by chemocev marker 17 Jan '17

17 Jan '17

Hi I am making some images and I would like to know how to fix the zoom size so that in all the images size of the secondary structure should be similar. best Jiri

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Preference/default for H-bond representation
by Markus Heller 16 Jan '17

16 Jan '17

Hello, Is there a way to set the preference for H-bonds to be represented as dashed lines, not as solid lines? I don't seem to be able to find anything in the Preferences or the documentation. Thanks and Cheers Markus

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virtualization project - UCSF
by Scholz, Sebastian 16 Jan '17

16 Jan '17

Dear Sir or Madam, we, the COMPAREX AG, are a German Reseller. For one of our clients we conduct an evaluation license and have a list of questions provided, in the answer we need your help. This involves essentially the question whether the software can be virtualized and, if so, on what terms. These are crucial questions for the future orientation of its IT strategy for our customer. The Software: (for every Software is one questionnaire) Chimera 1.x Please note, that our questions refer to the latest software version. I therefore kindly ask for a timely response to the questionnaire, which you can found in the appendix (in German and English), but not later than January 23rd 2017. Kindly forward our request to whom it may concern, if you are not the responsible contact person. Thank you for your support. I look forward hearing from you soon. Kind regards / Mit freundlichen Grüßen Sebastian Scholz International Sales Team ______________________________________ COMPAREX AG Software Inside Sales Blochstraße 1 04329 Leipzig Direct contact: Sebastian Scholz mobile: +49 341 2568 6643 email: Sebastian.Scholz(a)comparex.de<mailto:Sebastian.Scholz@comparex.de> COMPAREX AG | Blochstraße 1 | 04329 Leipzig | Amtsgericht Leipzig | HRB: 15064 | USt-ID: DE 141626867 | Vorstand: Mag. Wilfried Pruschak (Vorstandsvorsitzender, CEO) | Marc Betgem (CSO) | Dr. Thomas Reich (CFO) | Aufsichtsratsvorsitzender: Mag. Wilhelm Doupnik | phone: +49 341 2568 000 | fax: +49 341 2568 999 | email: info(a)comparex.de<mailto:info@comparex.de> | web: www.comparex.de<http://www.comparex.de/>

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Docking license
by Farah Yousef 13 Jan '17

13 Jan '17

Hello, I need an assisdtance in what I faced in submitting after I filled the required info for DOCK 6. Pages cannot be opened though I checked my net connection and I know DOCK program is free of charge and available for academic projects. Hope I get help in obtaining the license for DOCK 6, please. Best wishes,Farah Yousef

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