- Chimera-users - RBVI Mailing Lists

Solvent Accessibility of Amino Acids
by Eric Berg 24 Jun '16

24 Jun '16

Hello, I've been spending some time trying to determine solvent accessibility for certain regions of protein complexes. I need something that is precise enough to determine the solvent accessibility of individual amino acids within a selected region (or the entire complex). There are a few tools online, but so far I haven't found something that does this. Does Chimera currently have a tool for measuring solvent accessibility of individual amino acids? Eric Berg

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default directory for opening files
by Dougherty, Matthew T 24 Jun '16

24 Jun '16

Starting chimera without a session file, I would like to use the open pulldown menu. The default directory is at root "/". If I use a 'cd somedirectory' command and open with the gui, it still defaults to the root. Is there a command that will set the open/save directory for the gui? If not, a way in python? Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine ================================================= =================================================

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Module import error
by Subha Kalyaanamoorthy 23 Jun '16

23 Jun '16

Hi There, I am trying to call a script with Chimera commands(saved as sample.py file) in another python program using os.system("chimera --nogui --nostats sample.py") and I get an module load error as below, import chimera ImportError: No module named chimera However, if I call the script with chimera it works, for eg., chimera --nogui --nostats sample.py typed directly in terminal is working. Can anybody help fix this error? Thanks in advance, Best Regards, Subha

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Displaying Labels without displaying Atoms
by Nicholas Hyman 23 Jun '16

23 Jun '16

Hello, I have been working with labeling EPR restraints on a protein model through chimera. I would like to show a label of the distance between two residues and color it to show how well the model fulfills the restraint. I worked with the distance function, but I could not figure out how to change the color of the label through the command line, as there are quite a few restraints. I was able to achieve the desired result by writing a python script that makes a pseudo bond file. My issue is that in order for the labels to be shown, atoms must also be displayed. This creates a lot of complexity and makes the labels difficult to read. I was wondering if there is any way to keep only the ribbon display but add the labels in still? Please let me know what you think. Thanks, Nicholas Hyman *________________* *Nicholas Hyman* Vanderbilt University, Computer Science and Chemistry, Class of 2018 (770) 314-9270 | nicholas.j.hyman(a)vanderbilt.edu

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assistance
by A G Szabo 23 Jun '16

23 Jun '16

Two things, can't seem to figure out how to: 1. Offset a residue label 2. In stick mode enlarge the stick or thicken it. Thanks A G Szabo

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Re: [Chimera-users] A question about subunit chain-letter ID.
by Elaine Meng 23 Jun '16

23 Jun '16

On Jun 22, 2016, at 1:14 PM, T-I <ignatiou(a)gmail.com> wrote: > Dear Elaine, > I'm a student from London and I have a quick question for you. > > I have a single pdb file consisting of 7 separate subunit chains (with TER between each chain). > > I would like to know how to assign an identifying chain letter to each of those subunit chains (i.e, from A to G).without having to manually copy and paste columns of chain letters into the pdb text file. > > This way when i scroll over each pdb chain in Chimera i will be able to see the chain letter too. > > Can this chain letter ID assignment be done directly in Chimera?..... and if so, how and which tool do i need to use.? > Thank you for your assistance. > Ti > Dear Ti, I think you can use the “Change Chain IDs” tool (in menu under Tools… Structure Editing). If I recall correctly, even though you don’t already have chain IDs, the parts separated by TER will be listed separately in the dialog and you can specify a new ID for each. <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/editing/changecha…> There is also a “changechains” to do basically the same thing, but it only handles chains that already have IDs that are different from each other. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/changechains.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco P.S. we generally recommend sending questions to the chimera-users list, CC’d here

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volume planes tool
by Jeff Triffo 22 Jun '16

22 Jun '16

hi folks, anyone know if the volume plane tool will support arbitrary orientation of the plane any time soon? -Jeff

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Re: [Chimera-users] Chimera-users Digest, Vol 158, Issue 30
by Jaime Rodríguez-Guerra Pedregal 21 Jun '16

21 Jun '16

Hi, I am the developer of the PyChimera wrapper! Glad to know someone besides me is actually trying to use it! If you installed pychimera with pip or conda, you should have an executable called 'pychimera'. With it you can run the script directly with pychimera, like 'pychimera myscript.py'. Also, a bare PyChimera command ('pychimera') should bring up a Python interpreter where you can do "import chimera" just fine. Let me know if you are able to make it work! Jaime Rodríguez-Guerra Pedregal Molecular modeling of transition metal systems group Department of Chemistry, Faculty of Sciences Universitat Autònoma de Barcelona Edif. C · C7/153 Campus de la UAB · 08193 Bellaterra (Cerdanyola del Vallès) · Barcelona · Spain +34 93 581 28 57 www.uab.cat<http://www.uab.cat/> [http://www.uab.cat/vcard/Logo_ORCID_0.png] <http://orcid.org/0000-0001-8974-1566> [http://www.uab.cat/vcard/Logo_LinkedIn_0.png] <https://www.linkedin.com/in/jaimergp> This message may contain private or confidential information, and is addressed exclusively to its intended recipient. If you have received it in error, please notify the sender and delete it. Please bear in mind that you are not authorized to use it for any purposes. Please consider the environment before printing this email. ________________________________ De: chimera-users-bounces(a)cgl.ucsf.edu <chimera-users-bounces(a)cgl.ucsf.edu> en nombre de chimera-users-request(a)cgl.ucsf.edu <chimera-users-request(a)cgl.ucsf.edu> Enviado: martes, 21 de junio de 2016 21:00:02 Para: chimera-users(a)cgl.ucsf.edu Asunto: Chimera-users Digest, Vol 158, Issue 30 Send Chimera-users mailing list submissions to chimera-users(a)cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users or, via email, send a message with subject or body 'help' to chimera-users-request(a)cgl.ucsf.edu You can reach the person managing the list at chimera-users-owner(a)cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of Chimera-users digest..." Today's Topics: 1. Re: Module import error (Subha Kalyaanamoorthy) 2. Re: Module import error (Greg Couch) ---------------------------------------------------------------------- Message: 1 Date: Mon, 20 Jun 2016 16:27:14 -0600 From: Subha Kalyaanamoorthy <kalyaana(a)ualberta.ca> To: Chimera-users(a)cgl.ucsf.edu Subject: Re: [Chimera-users] Module import error Message-ID: <CAFuN1V=PtjK=nBd6+-_4Tir1T+xc8JebJvx0frzbeoyqEUq1og(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi Greg, Thanks for the kind reply. Sorry about the typo. The environment variables of the system seem fine to me. I also tried calling Chimera from the same directory as the script and its working fine. However, calling the chimera script using "python sample.py" doesn't work and using absolute path to chimera didn't help too. I tried installing pychimera, but end up with the same kind of error when I try pychimera -i import pychimera ImportError: No module named pychimera Couldn't understand what's going on with these import modules. I would greatly appreciate any suggestions to solve this. Thanks, Subha On Mon, Jun 20, 2016 at 4:05 PM, Greg Couch <gregc(a)cgl.ucsf.edu> wrote: > (I assume you meant --nostatus) > > For me the simple test of a file with: > > import os > os.system("chimera --nogui --nostatus") > > works just fine. So it's probably something about your particular setup > that is tickling this bug. > > It might be the directory that you're running the script in, it might have > python modules/packages that conflict with chimera's. Or it might > something in the environment. Chimera tries to protect its python from the > user's environment, but maybe we missed something. Also double check that > the chimera you're invoking is the one you're expecting -- try using an > absolute path to chimera while you're debugging this. > > HTH, > > Greg > > > On 06/20/2016 01:18 PM, Subha Kalyaanamoorthy wrote: > > Hi There, > > I am trying to call a script with Chimera commands(saved as sample.py > file) in another python program using os.system("chimera --nogui --nostats > sample.py") and I get an module load error as below, > > import chimera > > ImportError: No module named chimera > > > However, if I call the script with chimera it works, for eg., chimera > --nogui --nostats sample.py typed directly in terminal is working. > > > Can anybody help fix this error? > > > Thanks in advance, > > Best Regards, > > Subha > > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > -- Dr. Subha Kalyaanamoorthy Post Doctoral Fellow Faculty of Pharmacy and Pharmaceutical Sciences University of Alberta Edmonton, Canada.

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Add Charges failure (libquadmath)
by Subha Kalyaanamoorthy 20 Jun '16

20 Jun '16

Hi There, I am trying to run charge calculation using Antechamber in chimera, but getting an error related to library not found. _______________________ Running ANTECHAMBER command: /Applications/Chimera.app/Contents/Resources/bin/amber14/bin/antechamber -ek qm_theory='AM1', -i /var/folders/pq/d4fvmdj542gcnqqjbfm554hr0000gt/T/tmpJCy8sw/ante.in.mol2 -fi mol2 -o /var/folders/pq/d4fvmdj542gcnqqjbfm554hr0000gt/T/tmpJCy8sw/ante.out.mol2 -fo mol2 -c bcc -nc 1 -j 5 -s 2 (UNK) (UNK) dyld: Library not loaded: /usr/local/lib/libquadmath.0.dylib (UNK) Referenced from: /Applications/Chimera.app/Contents/Resources/lib/libgfortran.3.dylib (UNK) Reason: image not found (UNK) Running: /Applications/Chimera.app/Contents/Resources/bin/amber14/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac (UNK) (UNK) Running: /Applications/Chimera.app/Contents/Resources/bin/amber14/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff (UNK) Total number of electrons: 302; net charge: 1 (UNK) (UNK) Running: /Applications/Chimera.app/Contents/Resources/bin/amber14/bin/sqm -O -i sqm.in -o sqm.out (UNK) Error: cannot run "/Applications/Chimera.app/Contents/Resources/bin/amber14/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit Failure running ANTECHAMBER for residue UNK Check reply log for details ----------------------- FYI, I am running on OS X EI Capitan version 10.11.5 Thanks, Subha

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Chimera - Saving multiple files
by Elza Sofia Fonseca 20 Jun '16

20 Jun '16

Dear all, I am Elza Fonseca, a PhD student of the University of Porto and I am now learning to do dockings. I am using Chimera for open the results from SwissDock and I would like to save it like a multiple file. However I always get the same error message: "You must provide a file name that contains either $name or $number, which will be changed to the model name or model number (respectively) in the final saved file name". I don't understand what "$name or $number" means... May you please help me solving it? I apologize for my ignorance. Best regards, -- Elza Fonseca 00351 966 199 802 PhD student CIIMAR – AGE/EDEC http://www.ciimar.up.pt/researchgroup.php?id=AGE

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