February 2019 - Chimera-users - RBVI Mailing Lists

Chimera laptop features required
by p.tapi＠alice.it 20 Feb '19

20 Feb '19

Sir, I'm going to use USFC Chimera program working for La Sapienza University in Rome Italy ... before to get the program, I would like to understand the best recommended laptop features to easy run the program under Microsoft Windows WIN 10 platform .. May you answer me regarding the main laptop features ( CPU type, speed, RAM, SSD, screen resolution, etc ) you recommended ? What you suggestions ? Thanks in advance Regards Silvia Taglieri Rome Italy

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linking plane slider among between volume models
by Michael Elbaum 19 Feb '19

19 Feb '19

Hi. I'm looking at volume and surface data simultaneously. I'd like to select a range of planes, and then when I change the selection to have it apply to both datasets. For example I'm looking at density in "solid" mode together with a smoothed isosurface. To keep them in step I should change the setting manually (in the gui) for each dataset individually. It's surprisingly easy to lose the precise overlap. It would be helpful to choose the datasets to which the planes parameters apply. Perhaps there's a non-gui way to do this? If not possible in Classic Chimera, then please just consider as a suggestion for ChimeraX. thanks, Michael

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Re: [Chimera-users] [chimerax-users] Can ChimeraX morph between two surfaces?
by Steve Chou 19 Feb '19

19 Feb '19

Hi Elaine, Thanks for your detailed explanation! What's the format of the pseudobond file? Should it look like this? =============================== #1/A:13@NE2 #1/A:502@MG =============================== All the best, Steve On Thu, Feb 14, 2019 at 7:43 PM Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > Hi Steve, > Actually I’m surprised the Mg and water were included (even if present at > both ends) because I thought they had to be tethered by a bond or > pseudobond (like a distance measurement) to the biopolymer chain, as > described here under “Atoms in Common”: > > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#pairing> > > For the case where composition changes, you could add in a fake Mg ion and > water to the structure that’s missing them, but you’d have to decide where > to put them. Also it was my understanding that they had to be tethered to > the biopolymer chain (e.g. add distance measurement, which can then be > hidden), but maybe that requirement has changed, or the Mg does already > have a metal-coordination pseudobond to the biopolymer. > > Or if you don’t care if the Mg or water move during the morph, you could > just display those atoms from the original model (that was input to > morphing) even though they are not present in the trajectory. > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > On Feb 14, 2019, at 12:51 PM, Steve Chou <stevezchou(a)gmail.com> wrote: > > > > Thanks, Elaine! > > You command "rainbow structures" works beautifully. > > There is "a Mg ion" and "a water molecule" in the two conformations. > > (1) If the two conformations have exactly the same compositions (by > shifting the structure), the "Mg ion" and the "water molecule" do not > follow the same path as the protein. They move but separate from the > protein. > > (2) If the two conformations have slightly different compositions, the > "Mg ion" and the "water molecule" do not show up in the morphed pdb > ensemble. > > Is there a way to morph the specific components properly? > > Steve > > > >

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Error while doing autodock vina via chimera
by Sourav Mondal 19 Feb '19

19 Feb '19

I was tring to dock the phytochemical (cid-3114) with protein (pdb id -5YFN) , this is the error I am getting. What is the reason for the error? How to overcome this error? Model 0 (human isocitrate dehydrogenase.pdb) appears to be a protein without secondary structure assignments. Automatically computing assignments using 'ksdssp' and parameter values: energy cutoff -0.5 minimum helix length 3 minimum strand length 3 Use command 'help ksdssp' for more information. No SEQRES records for human isocitrate dehydrogenase.pdb (#0) chain C; guessing terminii instead Chain-initial residues that are actual N terminii: Chain-initial residues that are not actual N terminii: #0 LYS 1.C Chain-final residues that are actual C terminii: #0 MG 410.C Chain-final residues that are not actual C terminii: 396 hydrogen bonds Hydrogens added Wrote E:\Sem 1\BIOINFO\human_isd_3114.receptor.pdb Sorry, there are no Gasteiger parameters available for atom human_isd_3114.receptor:C:NAP409:O2B Sorry, there are no Gasteiger parameters available for atom human_isd_3114.receptor:C:NAP409:O2D Unable to assign MAP type to atom Mg Sorry, there are no Gasteiger parameters available for atom human_isd_3114.receptor:C:MG 410:MG Wrote E:\Sem 1\BIOINFO\human_isd_3114.ligand.pdb Autodock Vina ligand docking initiated for human isocitrate dehydrogenase.pdb Status file contents: 1 1550389354.82 1550389354.92 Running AutoDock Vina for human isocitrate dehydrogenase.pdb failed; see Reply Log for more information Application stderr ----- Parse error on line 4016 in file "receptor.pdbqt": ATOM syntax incorrect: "Ho" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive. ----- Application stdout ----- ################################################################# # If you used AutoDock Vina in your work, please cite: # # # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # # Please see http://vina.scripps.edu for more information. # ################################################################# WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Detected 8 CPUs WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs Reading input ... ----- Sent from Mail for Windows 10

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rmf3 control in Chimera
by Daniel Ziemianowicz 15 Feb '19

15 Feb '19

Hello, I can't find anything about this online, but I was told that there should be some control on the components of rmf3 files. Specifically, I would like to map my data onto an rmf structure from IMP. Normally I would use render/define attribute for some types of data and xlinkanalyzer plugin for crosslink data. However, I can't quite figure out how to control rmf structures in this same manner. I am hoping I could do something like this: given a bead with residue x and another bead containing residue y, I can map a crosslink to those beads. Likewise, with render by attribute, I can color the beads containing the relevant residues. The farthest I was able to get was reading the rmfalias documentation but that is also a bit confusing and I was not able to perform the aliasing - specifically it says rmfalias [ depth N ] [ skip_prefix M ] [ rmf filename ] as the command but then it gives an example filename/nodename1/nodename2/nodename3 which seems to contradict the "usage" format. Either way I was not able to select or alias-name the beads I would like. Below I attached an example of the hierarchy in my file, how can I select e.g. "13-22_bead" of "EED"? I hope this was not a confusing question, let me know if I need to clarify. I can also email Ben Webb from the Sali lab if this is more relevant for them. Thank you, Dan [cid:image001.png@01D4C486.CABA8470]

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Question about AutoDock
by Cassidy Terrell 13 Feb '19

13 Feb '19

Hello, I am using the AutoDock feature in UCSF Chimera and after clicking "Apply" everything appears to work normally and then program says: E*xecution complete - check outputs to verify successful execution* In the past a ViewDock window with the results would automatically pop-up after the execution completed - however this is no longer happening and I do not know how to access the output files. The program did not write a *name.pdbqt *file - all other files are there though. Any suggestions for accessing the output file would be much appreciated!! -- Cassidy R. Terrell, Ph.D. Assistant Professor, Biochemistry University of Minnesota, Rochester 111 South Broadway Rochester, MN 55904 *Always believe something wonderful is about to happen*

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Troubleshooting Docking Problem
by Alexandru Buhimschi 13 Feb '19

13 Feb '19

Hello- I have been trying to perform a docking search for small molecule binding to a B-DNA double helix (e.g. 1ZFH). Unfortunately, when I set up the ligand and receptor, I receive the following error: IndexError: list index out of range Receptor preparation for AutoDock Vina failed; please look in Reply Log to see error messages. cannot prepare receptor for AutoDock Vina; please look in Reply Log and/or run Chimera with --debug flag to see errors. I am not sure what I can do to address this, but I have tried multiple DNA structures and the result appears to be the same. I have also encountered this error which I could not resolve either: ValueError: Could not find atomic number for Ha Ha > failed to prepare receptor for AutoDock Vina; please look in Reply Log to see errors. Please let me know if there is anything I should do to address this issue. Best, Alex

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Measure unmodeled density
by Chen Sun 13 Feb '19

13 Feb '19

Dear Chimera users, I have a map with extra density in it and I'd like to know the volume of the extra density. So is there an existing command in Chimera that can measure the volume of unmodeled density? Best regards, Chen Chen Sun Department of Biological Sciences Purdue University Hockmeyer Hall of Structural Biology 240 S.Martin Jischke Dr. West Lafayette, IN 47907 "The whole problem with the world is that fools and fanatics are always so certain of themselves, and wiser people so full of doubts. --Bertrand Russell"

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Volume Viewer Planes
by Michael Elbaum 12 Feb '19

12 Feb '19

Hi. Here's an issue regarding the use of "Planes" in the Volume Viewer, not really a proper bug but often an inconvenience. When I choose a subset of Planes there is obviously some calculation, and the calculation has to be redone when I move the slider. For a large volume this can be very slow, especially for Surface rendering. If I use the number box to save time, the calculation updates for each change "instantaneously", meaning slowly. For example if I want to move from 110 to 85, the calculation updates for 11, 1, 8, and 85. I think it would be more efficient to wait for an Enter, or even just to add a delay of 2-3 seconds. I hope you can consider this in future versions. thanks, Michael

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Linking structure to Multialign viewer
by Ahmad Khalifa 12 Feb '19

12 Feb '19

I have multiple copies of the same structure open. How to link specific chains of model IDs to Multialign viewer, to be able to highlight sequence of the residues I select? Thanks.

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Chimera-users February 2019