- Chimera-users - RBVI Mailing Lists

MatchMaker algorithm
by 陈柳青 15 Oct '16

15 Oct '16

Respected Sir/Madam The ucsf matchmaker algorithm is "Needleman-Wunsch" and "Smith-Waterman", but other program use SSM algorithm, such as ccp4mg, cuemol et al., can chimera add SSM algorithm? and whether these algorithm will affect results differently? sincerely Liuqing chen -- Liuqing Chen School of Life Science & Biotechnology Minhang Campus Shanghai Jiao Tong University No. 800 Dongchuan Road Shanghai 200240 P.R. China Tel: +86 21 34207247

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MD trajectory analysis
by George Tzotzos 13 Oct '16

13 Oct '16

My task is to identify ligand interactions with protein residues throughout an MD trajectory. I thought of something along the lines sel ligand z<3.5 #for vdW interactions, etc. I don’t think this can be done using the MD movie interface but I may be wrong. I then tried the following: 1. sel protein/hold selection steady 2. sel ligand 3. calculate occupancy (MD Movie/Analysis) 4. Chimera/select/clear selection 5. turned the Volume Viewer to mesh/level2. What I obtained is a mesh grid enclosing solid surfaces (see attached snapshot). I’m not able to get rid of these surfaces? I think that the problem ma be in step 2 above (sel :ligand). My ligand is N,N-Diethyl-meta-toluamide. Should I select the aromatic ring part separately of the amide part, run the above process and then repeat selecting the amide part? I also tried MD movie/Analysis/Residue interaction network, first selecting the ligand. The results I obtained are not satisfactory. Is there a better way of dealing with my problem? Thanks in advance for your kind help George

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Re: [Chimera-users] question
by Jaynes, Jesse 12 Oct '16

12 Oct '16

Hi Folks: I am having difficulty in converting C-terminal carboxyl to C-terminal amide on a beta sheet of 16 amino acids in length. When I try to get the complete amino acids displayed, it doesn't work. It just displays the main peptide cylinder. Thanks for your help. Jesse Jaynes On Thu, Oct 6, 2016 at 6:11 PM, Jaynes, Jesse <jjaynes(a)mytu.tuskegee.edu> wrote: > Hi Folks: > > I am interested in generating a 23 amino acid peptide with several > ornithines present. Is it possible? If not can I construct it with > glutamine as a replacement for ornithine and then just take the carbonyl > group and replace the oxygen with 2 hydrogens. > > I just renewed my registration. > > Thank You, Jesse Jaynes > > On Thu, Oct 6, 2016 at 3:22 PM, Jaynes, Jesse <jjaynes(a)mytu.tuskegee.edu> > wrote: > >> Hi Folks: >> >> I am interested in generating a 23 amino acid peptide with several >> ornithines present. Is it possible? If not can I construct it with >> glutamine as a replacement for ornithine and then just take the carbonyl >> group and replace the oxygen with 2 hydrogens. >> >> Thank You, Jesse Jaynes >> > >

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Creating a dummy atom on a defined position
by Subha Kalyaanamoorthy 11 Oct '16

11 Oct '16

Hi There, Wondering if there is a way to create a dummy atom on a specified position(xyz coords) using a chimera command line? Thanks, Subha -- Dr. Subha Kalyaanamoorthy Post Doctoral Fellow Faculty of Pharmacy and Pharmaceutical Sciences University of Alberta Edmonton, Canada.

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Computing 'basic' structure characteristics
by Healey, Joe 11 Oct '16

11 Oct '16

Hi again Chimera Team, I have 2 questions, one specific and one quite general. If you see the emails below, I was speaking with Jaime about computing basic structure characteristics (pKa, net surface charge, proportions/predominance of 2ary structure etc). The general question I have is what suggestions might you have for functions within chimera capable of computing any or all of these features? (ideally commandline based so that I can run this over many PDB structures). The specific question that pertains to the below is that Jaime mentioned each residue has an int value that corresponds to a particular structure designation, ints from -1 to 6. Could you let me know what the correspondence is between these values and actual structure? Joe Healey M.Sc. B.Sc. (Hons) PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> ________________________________ From: Jaime Rodríguez-Guerra <jaime.rodriguezguerra(a)uab.cat> Sent: 08 October 2016 09:55 To: Healey, Joe Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers Hi again Joe! No problem at all; I'll be pleased to help you. For charges, I think Chimera can calculate them as part of the Surface/Binding analysis> Dock Prep wizard. You also have some information about 2nd structure inside chimera.Residue objects, specifically ssId attribute. However, these are int values, and I don't really know which ss is each (ranging from -1 to 6, as I have observed). For pKa, you can use PropKa (https://github.com/jensengroup/propka-3.1) and then I guess you'll be able to get the pI somewhere around the code. I've been designing a GUI to use this in Chimera, but it's not yet ready... Sorry about that! I don't know if you need anything else... but I think the Python community will have you covered one way or another! BioPython.PDB might be useful too (http://biopython.org/wiki/The_Biopython_Structural_Bioinformatics_FAQ) Cheers, Jaime. 2016-10-06 15:57 GMT+02:00 Healey, Joe <J.R.J.Healey(a)warwick.ac.uk<mailto:J.R.J.Healey@warwick.ac.uk>>: Hi again Jaime, Hope you don't mind but I had a couple of questions for you. You may have figured out from all the previous correspondance that I have a load of protein structure simulations. The RMSD script you helped me with was to sort of 'broadly' gauge whether the simulations looked realistic or not. For some of them, I'd like to build up a chart of their tertiary structure properties based on the simulations. Things like charge/hydrophobicity, isoelectric point, 2ndary structure dominance and so on. Could I ask you for any advice you might about what tools are available to analyse PDBs? I'm sure chimera is probably capable of it too. I've mostly found webservers at the moment for specific tasks, but I'd like to do most of the analysis locally. My group is full of bioinformaticians, but I'm the only one who really looks at proteins so I need the advice of a computational chemist I think! Cheers, Joe Joe Healey M.Sc. B.Sc. (Hons) PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620<tel:%2B44%20%280%29%207536%20042620> | Email: J.R.J.Healey(a)warwick.ac.uk<mailto:J.R.J.Healey@warwick.ac.uk> Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> ________________________________ From: Healey, Joe Sent: 23 September 2016 11:51:40 To: Jaime Rodríguez-Guerra Cc: Eric Pettersen; chimera-users(a)cgl.ucsf.edu<mailto:chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers Not at all! Much appreciated, as I think I mentioned, this is my first go at writing anything remotely complex in python (and not a bad turn out for about a week I don't think...) A lot of the mess comes from copying functional bits from StackOverflow in the interests of just getting it working first, and making it pretty second as I'm sure you can appreciate (you'd hate to see my LaTeX preamble)! Not needed to close the file with 'with' is useful to know (takes some of the headache out of knowing where to place the close). I'll certainly make the tidy ups you've suggested, for my own learning. Thanks again, Joe :) Joe Healey M.Sc. B.Sc. (Hons) PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620<tel:%2B44%20%280%29%207536%20042620> | Email: J.R.J.Healey(a)warwick.ac.uk<mailto:J.R.J.Healey@warwick.ac.uk> Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> ________________________________ From: Jaime Rodríguez-Guerra <jaime.rodriguezguerra(a)uab.cat<mailto:jaime.rodriguezguerra@uab.cat>> Sent: 23 September 2016 10:56:38 To: Healey, Joe Cc: Eric Pettersen; Jaime Rodríguez-Guerra; chimera-users(a)cgl.ucsf.edu<mailto:chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers Hi Joe! You're welcome! Glad to see you got it working. I've reviewed your code and would want to point out some details that might be helpful to you in the future, though. These are mostly style-related things, but those will contribute to a cleaner reading experience! 1. You don't need backslashes if you're inside parenthesis. So, in all those parse_argument lines, you can safely delete them. Related to this, you can wrap imports with parenthesis, so that backslashes are not needed. 2. Tuple unpacking does not need parenthesis in you're dealing with 1D-tuples. Only needed if you are dealing with more than one dimension (ie, (animal, fruit), sport = [['tiger', 'pear'], 'soccer'] 3. Since you are opening files with the "with" context manager, you don't need to manually close the file later. It's closed automatically as soon as you leave that with block. 4. Lines 166-170 could be replaced with a (cleaner, but not necessarily more performant) glob.glob() call. Check it out to see if it satisfies your requirements. 5. While you are at it, take a look at the PEP8 docs and the Google Python style guide. You don't need to follow all the rules, but they are really helpful in bringing consistency to your own style! That's it! Hope you don't mind these pieces of advice :) Cheers, Jaime. 2016-09-23 11:27 GMT+02:00 Healey, Joe <J.R.J.Healey(a)warwick.ac.uk<mailto:J.R.J.Healey@warwick.ac.uk>>: > That was exactly what I was after thanks! I figured the object orientation > should provide that somewhere but was barking up slightly the wrong tree! > > > Thank you all for all your help - definitely wouldn't have been able to do > it without you! > > > If it's of any interest, or it helps for any future questions where you > might want to refer back to code segments, I've put the > more-or-less-finished script in this paste: > > > http://pastebin.com/xJNSWJGq > > > Joe Healey > > > M.Sc. B.Sc. (Hons) > PhD Student > MOAC CDT, Senate House > University of Warwick > Coventry > CV47AL > Mob: +44 (0) 7536 042620<tel:%2B44%20%280%29%207536%20042620> | Email: J.R.J.Healey(a)warwick.ac.uk<mailto:J.R.J.Healey@warwick.ac.uk> > > Jointly working in: > Waterfield Lab (WMS Microbiology and Infection Unit) > and the Gibson Lab (Warwick Chemistry) > > Twitter: @JRJHealey | Website: MOAC Page > ________________________________ > From: Eric Pettersen <pett(a)cgl.ucsf.edu<mailto:pett@cgl.ucsf.edu>> > Sent: 22 September 2016 20:54:35 > To: Jaime Rodríguez-Guerra > Cc: chimera-users(a)cgl.ucsf.edu<mailto:chimera-users@cgl.ucsf.edu>; Healey, Joe > Subject: Re: [Chimera-users] Recursive structure matching and acquisition of > descriptive numbers > > Thanks Jaime — exactly right. I realized that the “atoms1, atoms2” in my > original example didn’t really give any indication of which atoms were > which, which is why in my later examples I changed to "simAtoms, refAtoms”, > so it’s actually “atoms2” that are the reference atoms. > > —Eric > >> On Sep 22, 2016, at 11:45 AM, Jaime Rodríguez-Guerra >> <jaime.rodriguezguerra(a)uab.cat<mailto:jaime.rodriguezguerra@uab.cat>> wrote: >> >> Hi! >> >> Since you are getting lists of atoms back, you only need to do some >> attribute access (rather than method calling)! >> >> Every chimera.Atom object has an attribute called molecule: a >> reference to its parent chimera.Molecule. chimera.Molecule objects >> have an attribute called 'name', but sometimes this is not very >> informative (depends on your input), so you need to resort to the pdb >> filename, stored in the first element of the openedAs tuple. >> >> In code, this looks like this: >> >> for atoms1, atoms2, rmsd, fullRmsd in match(CP_BEST, [ref, sims], >> defaults[MATRIX], "nw", defaults[GAP_OPEN], defaults[GAP_EXTEND]): >> molecule1 = atoms1[0].molecule # any atom from the list will do >> molecule2 = atoms2[0].molecule >> print molecule1.name<http://molecule1.name>, "\t", molecule2.name<http://molecule2.name>, "\t", rmsd # >> molecule1.openedAs[0] will also work here >> >> I don't know if atoms1 comes consistently from the reference molecule, >> but I'd guess it does. >> >> Hope it helps! >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu<mailto:Chimera-users@cgl.ucsf.edu> >> Manage subscription: >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >

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Chimera using problem
by Chonghua Ren 11 Oct '16

11 Oct '16

Dear there, I am learning how to use Chimera now, I like it so much and find it is so awesome. I have one question, if I want to input a DNA sequence like ID "1d86", how can I transfer the DNA sequence to PDB format? Another question, how can I know protein and DNA interaction using this software? Thank you so much! Best wishes, Chonghua Ren

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Assisstance to claculate RMSD value
by Shreyas Iyer 08 Oct '16

08 Oct '16

Respected Sir/Madam, I wanted to know how to calculate RMSD values between any 2 homology models of a protein with the help of USCF Chimera. Please guide me as soon as possible. Awaiting a positive reply. Yours Sincerely, Shreyas Iyer

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fit in map and multimodel pdbs
by Martin Lawrence 07 Oct '16

07 Oct '16

Dear Chimera Users, I have a pdb file for an entire virus (biological assembly) that I can read into Chimera just fine, as either a multimodel PDB with 60 different models, or as a PDB lacking model and endmdl cards, but with the atom number of the multi-model pdb preserved. The model is placed very close to the density for the virus in a tomogram. When I use the fit in map command, the single model pdb moves nicely by a couple of nm and a few degrees into the tomogram density. For the multimodel map I must first use the combine command in the model panel to combine the 60 differernt models, but that then also moves nicely into the density. However, in both cases, when I try to write out the slightly rotated/translated coordinates to a PDB file, I wind up with a semi-corrupted PDB file containing **** in many locations, especially for the last half of the file. Since the virus is pseudo T=31 with 18 chains in the viral asu, the pdb model has more than 2 million atoms and 1048 chains; the chains obviously cannot be uniquely identified with a single letter, the atom numbers exceed the the allowed format, and residues are renumbered and then also exceed the allowed format. I can fix this by hand to some extent, and could write a jiffy to put it back into the multiple model format, but feel like there is a more elegant solution to this problem already embedded in Chimera. Preferably one that will allow high throughput down the road. Any advice would be appreciated! Thanks, Martin Martin Lawrence Department of Chemistry and Biochemistry Montana State University Bozeman, MT 59717 USA

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question
by Jaynes, Jesse 06 Oct '16

06 Oct '16

Hi Folks: I am interested in generating a 23 amino acid peptide with several ornithines present. Is it possible? If not can I construct it with glutamine as a replacement for ornithine and then just take the carbonyl group and replace the oxygen with 2 hydrogens. Thank You, Jesse Jaynes

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Split view feature
by Markus Heller 04 Oct '16

04 Oct '16

Hi all, Not sure split view is the proper term for what I'm looking for but here goes: I want to compare to structures of two proteins bound to their respective ligands, and I do NOT want to do this as overlay. What I want is a split screen or split view in the Chimera main window, where one structure is displayed on the left, and the other on the right. Movements (rotation, translation etc.) would be synchronized between both windows, whereas other functionality such as Zone select, find Hbonds etc. would not. Is such a feature available for the current release, or is it planned for ChimeraX? Thanks and Cheers Markus

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Laptop to run Chimera
by Christianson, David T 04 Oct '16

04 Oct '16

Good afternoon, I would like to purchase a laptop for Chimera use, I am open to either an Apple or Windows based computer. Might any of you have a model that you would suggest? Thanks very much for your time, Dave

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comparing maps with different orientations
by Cathy Lawson 03 Oct '16

03 Oct '16

Dear USCF Chimera Team, I’m looking for suggestions on how to go about the following: For the EMDataBank map challenge we have sets of EM maps of the same molecule that have been submitted in different orientations. We’d like to automate production of images for each set of maps with a common orientation/scale so that they can be readily compared. Models fitted to each map are in principle available, so this could be part the process if needed (e.g., to define transformations between map positions/orientations). Many thanks, Cathy ****************** Catherine Lawson, Ph.D. EMDataBank, RCSB PDB Center for Integrative Proteomics Research Rutgers University cathy.lawson(a)rutgers.edu USA +1 (848) 445 5494 http://emdatabank.org

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build a homotetramer based on crystallographic symmetry
by Shuanghong Huo 30 Sep '16

30 Sep '16

Dear All, Can UCSF Chimera build a homotetramer from a dimer based on crystallographic symmetry? Thanks, Sharon Huo Clark University

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3D to 2D
by Sameer K Singh 30 Sep '16

30 Sep '16

Hi, I was wondering if it's possible to extract information from 3D plots in Chimera and render them as 2d plots.Specifically I'm trying to extract information from a .bild file displayed in chimera and display it as a 2D plot of some kind in an external program (eg: excel) Thank you very much. Best, Sameer ________________ Sameer Singh, PhD Albert Einstein College of Medicine 1300 Morris Park Avenue New York, NY - 10461 Phone: 718-430-2048 Cell: 917-848-9319

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differentiating lower and upper case chain ID's
by Melissa Jurica 29 Sep '16

29 Sep '16

Hi- Is it possible to differentiate between chain ID’s that are in upper vs. lower case (i.e. A vs. a) in the command line? Spliceosome complexes have too many chains (ex. 5GM6). Thanks, Melissa

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Surface area list
by esserlo＠helix.nih.gov 28 Sep '16

28 Sep '16

Hi, with the help of "split #0" I created 10 segments of my protein and calculated the surface of each fragment. I can go to tools and measure volume and area but I'd prefer to write out the results as a file. Can Chimera do this ? I am asking because I intend to do more complex things than just 10 surfaces and it would be rather tedious if not impossible to do all this by hand. Thanks for any advice. Lothar

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Problem with running Chimera
by Patty Tran 27 Sep '16

27 Sep '16

Hello! I installed two versions of Chimera (Microsoft Windows 64-bit chimera-1.11.2-win64.exe <https://www.cgl.ucsf.edu/chimera/cgi-bin/secure/chimera-get.py?file=win64/c…> and Microsoft Windows 64-bit chimera-1.11-win64.exe) <https://www.cgl.ucsf.edu/chimera/cgi-bin/secure/chimera-get.py?file=win64/c…> I have only been able to run the program once and that was when I clicked "start program" after installing the 1.11 version. I have been unable to find the Chimera desktop icons and the program itself in the list of programs. I thought I could find the programs under my C:/Program Files/Chimera but there are no folders. Could someone provide instruction on how to uninstall the programs and install them so I could find and use the program easily? Thank you. Patricia

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Measuring angles and distances between planes defined by two aromatic rings
by George Tzotzos 26 Sep '16

26 Sep '16

Having generated a 100ns trajectory, I’m interested in measuring the time evolution of the distance between to aromatic ring centroids as well as the angle between the planes of these two rings. The idea is to determine if I’m dealing with pi-pi stacking interactions. I’ve check past correspondence and tried various permutations of commands to no avail. Maybe my best option is to do this for selected snapshots and define for each snapshot two centroids (e.g. c1 and c2) and measure the distance c1 c2. I haven’t managed to find a solution for measuring the angles between the two planes defined by the ring atoms. I’d appreciate any suggestions on possible solutions to the problem described above. I’m attaching a snapshot of measuring distances between two atoms (not really a good solution). Thanks in advance George

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Interpolate colors in Morph after Color zone
by Haselbach, David 26 Sep '16

26 Sep '16

Hi everyone, Want to make a movie of a movement of a single domain in my complex through morphing through several cryo EM densities. However as it is very complex I wanted to color the domain of interest. I did so with color zone and got a nice result for all the intermediate states. However as soon as I start morphing the color is gone even though interpolate colors is on. Is there are trick to achieve that? I tried segmenting the map and then interpolating through the segmented maps which works in principle fine but I don't really like the edge that is created by the segmentation. Kind regards David Dr. David Haselbach Max-Planck-Institute for biophysical Chemistry Department for structural Dynamics Am Fassberg 11 37077 Germany Tel. +495512011302

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segmentation and resolution
by Kristin Parent 23 Sep '16

23 Sep '16

To whom it may concern, I am currently working on segmenting a high resolution cryo-EM map (~4Å by the ³gold standard FSC²) to phase crystallography data. After the segmentation, my colleague doing the phasing tells me that map appears more like 12Å resolution and I am worried I am doing something wrong during the process and somehow distorting my original data. I believe the 4Å of the original map based on structural features that I can clearly see. And the segmented density does not appear as defined. Therefore it appears that there has been some changes. In order to begin the process, I did some manipulations before I started. This is an icosahedral virus map created through Auto3dem. I am only using an small quadrant of the original map, and since it was in pif format originally, I used proc3d to convert to mrc and invert the contrast to be compatible with segger. Before segmentation the map visually looked the same as the original pif map when both were displayed in chimera. The procedure I followed after segmentation was: "Save selected regions to .mrc file... save density map masked by the selected <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/selection.html> segmentation regions to an MRC file (map dimensions set to the minimal box containing the regions)². I have made sure that the correct binning has been applied during segmentation. Any help would be much appreciated. Kristin -- Kristin N. Parent, Ph.D. Assistant Professor Dept. of Biochemistry and Molecular Biology Michigan State University 603 Wilson Road Room 519 Biochemistry Building East Lansing, MI 48824 Office phone: (517) 432-8434 https://kparentlab.natsci.msu.edu/

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Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers
by Jaime Rodríguez-Guerra 23 Sep '16

23 Sep '16

Hi! Since you are getting lists of atoms back, you only need to do some attribute access (rather than method calling)! Every chimera.Atom object has an attribute called molecule: a reference to its parent chimera.Molecule. chimera.Molecule objects have an attribute called 'name', but sometimes this is not very informative (depends on your input), so you need to resort to the pdb filename, stored in the first element of the openedAs tuple. In code, this looks like this: for atoms1, atoms2, rmsd, fullRmsd in match(CP_BEST, [ref, sims], defaults[MATRIX], "nw", defaults[GAP_OPEN], defaults[GAP_EXTEND]): molecule1 = atoms1[0].molecule # any atom from the list will do molecule2 = atoms2[0].molecule print molecule1.name, "\t", molecule2.name, "\t", rmsd # molecule1.openedAs[0] will also work here I don't know if atoms1 comes consistently from the reference molecule, but I'd guess it does. Hope it helps!

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Saving scenes
by Tom Goddard 22 Sep '16

22 Sep '16

Hi Josh, Chimera session files (menu File / Save Session) save the data, views, colors, display styles, what is hidden and shown. The savepos and reset commands save and restore the positions of models and clip planes and view direction and zoom, just in memory (e.g. “savepos view1”, “reset view1”). Positions saved this way are also saved in sessions so after reloading a session you can use the reset command to get those positions back. Savepos does not save the colors, display styles, or what is hidden and shown. “Scenes” are created by the “Animation” tool (menu Tools / Utilities / Animation) and the “scene” command and include positions, camera view, colors, display styles, what is hidden and shown. Scenes try to capture exactly how the scene looks so they are like sessions but no file is used (although the are preserved in session files). So to save the current scene use command “scene s1 save” and to restore it “scene s1 reset”. Like savepos/reset you can save as many scenes as you want with different names. Scenes are a more recent feature and are not completely reliable — they don’t record everything and sometimes the cause errors saving sessions. Tom > On Sep 22, 2016, at 5:38 AM, Broyde, Joshua E. wrote: > > Dear Tom, > I hope you are well. I was wondering how to save a particular view (i.e. with specified zoom, atoms displayed and angle of view) in Chimera? Currently, I simply save this as a different session, but I was wondering if there is a better or easier way? > > Josh >

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Re: [Chimera-users] Chimera-users Digest, Vol 161, Issue 19
by Healey, Joe 22 Sep '16

22 Sep '16

Ah yes now I see. mmaker is what I want. I've figured out the appropriate syntax for the command I'd want to execute in chimera syntax I think. In the code snippet below, it seems to me I have 2 options? I can synthesise a string and iterate the mmaker function in chimera syntax with something like: chimera.openModels.open(top_hit, type="PDB") # Open model structures for model_path in model_list: chimera.openModels.open(model_path,type="PDB") print("Opened: " + model_path) rmsd_file = '{0}.tsv'.format(rmsd) with open(rmsd_file, "a") as rmsd_output_file: for j in len(model_list): match_cmd = 'mmaker #0 #{0} alg nw iter false'.format(j) runCommand(match_cmd) # <somewhere in here retrieve the rmsd and append to a result file> or the other option would be to do the above but avoiding the string synthesis step with something like: chimera.module.mmaker() If the module can be accessed directly? If so which module is the mmaker function within? Though I still don't know how to access the RMSD value from the mmaker function in either of these manners. Would executing mmaker in either such way return a tuple or list where the RMSD is a particular index? Looking at your Match script the rmsd was the 3rd value of the tuple in the line: atoms1, atoms2, rmsd = match(CP_SPECIFIC_SPECIFIC, [(c1, c2)], defaults[MATRIX],"nw", defaults[GAP_OPEN], defaults[GAP_EXTEND],iterate=defaults[ITER_CUTOFF])[0] Would the same be true for mmaker? (Sorry to ask so many questions in one go. I don't know what your policy is on whether all related questions should be in the same issue, or whether I should be raising separate ones) Thanks again for all your help Joe Healey M.Sc. B.Sc. (Hons) PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> ________________________________ From: chimera-users-bounces(a)cgl.ucsf.edu <chimera-users-bounces(a)cgl.ucsf.edu> on behalf of chimera-users-request(a)cgl.ucsf.edu <chimera-users-request(a)cgl.ucsf.edu> Sent: 20 September 2016 19:30 To: chimera-users(a)cgl.ucsf.edu Subject: Chimera-users Digest, Vol 161, Issue 19 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: Recursive structure matching and acquisition of descriptive numbers (Eric Pettersen) ---------------------------------------------------------------------- Message: 1 Date: Tue, 20 Sep 2016 11:30:38 -0700 From: Eric Pettersen <pett(a)cgl.ucsf.edu> To: "Healey, Joe" <J.R.J.Healey(a)warwick.ac.uk> Cc: "chimera-users(a)cgl.ucsf.edu BB" <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers Message-ID: <30002D29-1B25-4596-8868-EB3370B72E42(a)cgl.ucsf.edu> Content-Type: text/plain; charset="windows-1252" Hi Joe, I guess the first thing is that the command equivalent for MatchMaker is ?matchmaker? or ?mmaker?, not ?match?. The ?match? command is for when you know a priori the exact set of atoms you want matched in the two structures. ?matchmaker? is for when you let Chimera figure out the set of atoms to use based on the sequences and secondary structure. The documentation for the matchmaker command is here: https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/matchmaker.html#opti… <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/matchmaker.html#opti…> I looked at your script and didn?t see anything obviously wrong. What exactly isn?t working? And unfortunately the answer is no, you can?t run a GUI operation and easily find the command equivalent. ChimeraX will have that capability though. ?Eric > On Sep 20, 2016, at 5:07 AM, Healey, Joe <J.R.J.Healey(a)warwick.ac.uk> wrote: > > Hi again, > > I'm making decent headway with the problem I mentioned before with Jaime's help and the use of pychimera. I'm down to the nitty-gritty of doing the actual RMSD/Match function alignment though and could use a bit more information. > > Is there are resource with more information on the commandline implementation of match anywhere other than the link below? > > https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html#options <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html#options> > > I took a look at Eric's suggestion of the match.py script here: http://plato.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003610.html <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003610.html> > > But I can't quite unwrap the options specified in the command for my uses. > > Perhaps another way to ask this is, can I run a command in GUI chimera, and find the EXACT command that was executed? > > I've put the semi-complete script in pastebin here http://pastebin.com/6k9cew55 <http://pastebin.com/6k9cew55> incase it gives you some indication of what I'm attempting to do. > > Many thanks > > > Joe Healey > > > M.Sc. B.Sc. (Hons) > PhD Student > MOAC CDT, Senate House > University of Warwick > Coventry > CV47AL > Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk <mailto:J.R.J.Healey@warwick.ac.uk> > > Jointly working in: > Waterfield Lab <http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) > and the Gibson Lab <http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) > > Twitter: @JRJHealey <https://twitter.com/JRJHealey> | Website: MOAC Page <http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> > From: Greg Couch <gregc(a)cgl.ucsf.edu <mailto:gregc@cgl.ucsf.edu>> > Sent: 08 September 2016 22:43:55 > To: Healey, Joe; chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> BB > Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers > > chimera --nogui can't access graphics. Headless chimera has software OpenGL rendering, so it can be used to create images. Make sure to use the windowsize command to set the size of the framebuffer. Don't know if pychimera cares. > > -- Greg > > On 09/08/2016 11:53 AM, Healey, Joe wrote: >> Brilliant, that sounds like the most likely option. I had stumbled across pychimera a couple of days ago while trying to find out if chimera could simply be imported as a module. I initially steered away from it as I don't have sudo rights for the server where I'm trying to set all this up (couldnt run pip), but I've since sorted it with our sysadmin. >> >> On a related point, is running chimera with --nogui equivalent to running headless chimera? I'm just wondering if pychimera is happy with either >> >> >> Joe Healey >> >> >> M.Sc. B.Sc. (Hons) >> PhD Student >> MOAC CDT, Senate House >> University of Warwick >> Coventry >> CV47AL >> Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk <mailto:J.R.J.Healey@warwick.ac.uk> >> >> Jointly working in: >> Waterfield Lab <http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) >> and the Gibson Lab <http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) >> >> Twitter: @JRJHealey <https://twitter.com/JRJHealey> | Website: MOAC Page <http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> >> From: Greg Couch <gregc(a)cgl.ucsf.edu> <mailto:gregc@cgl.ucsf.edu> >> Sent: 07 September 2016 19:49:19 >> To: Healey, Joe; chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> BB >> Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers >> >> Yes, Chimera's Python code is only "warrantied" to work with its own Python. See question 3b of the Chimera Programming FAQ,https://www.cgl.ucsf.edu/chimera/docs/ProgrammersGuide/faq.html#q3b <https://www.cgl.ucsf.edu/chimera/docs/ProgrammersGuide/faq.html#q3b>, for how to install other software into Chimera. Other parts of the FAQ may help you too. >> >> That said, Jaime Rodr?guez-Guerra took my previous comments on this subject, http://www.cgl.ucsf.edu/pipermail/chimera-users/2015-January/010647.html <http://www.cgl.ucsf.edu/pipermail/chimera-users/2015-January/010647.html>, and came up with pychimera, https://pypi.python.org/pypi/pychimera <https://pypi.python.org/pypi/pychimera>. I haven't checked to see how it handles all of my caveats, and it can't completely without using a modified Python, but I suspect that it would be good enough for you. >> >> HTH, >> >> Greg >> >> On 09/07/2016 07:36 AM, Healey, Joe wrote: >>> Hi Eric, >>> >>> That looks good thank you. I think I'm going about this slightly the wrong way after some investigation however. >>> >>> Am I right in thinking that chimera can't be imported in to python inside a normal bash shell, and rather it must be done the other way round? So file manipulation and such must be done by calls to the system from within the chimera python shell, rather than a python interpreter calling chimera modules in? >>> >>> It certainly makes the chimera steps I plan to do much easier, but I was going to include it in a pipeline with some other programs and it makes that a little more taxing (though not insurmountable!). >>> >>> Additionally, I plan to invoke this inside a script on a headless linux box (hence why running it through a python script was ideal), so whatever solution I use will need to be 'command line friendly'. >>> >>> In effect all I need is the actual algorithm for the matching process to be accessed somehow from a python script. >>> >>> Do you have any advice about how best to proceed? >>> >>> Many thanks, >>> >>> Joe Healey >>> >>> >>> M.Sc. B.Sc. (Hons) >>> PhD Student >>> MOAC CDT, Senate House >>> University of Warwick >>> Coventry >>> CV47AL >>> Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk <mailto:J.R.J.Healey@warwick.ac.uk> >>> >>> Jointly working in: >>> Waterfield Lab <http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) >>> and the Gibson Lab <http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) >>> >>> Twitter: @JRJHealey <https://twitter.com/JRJHealey> | Website: MOAC Page <http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> >>> >>> From: Eric Pettersen <pett(a)cgl.ucsf.edu> <mailto:pett@cgl.ucsf.edu> >>> Sent: 31 August 2016 18:23 >>> To: Healey, Joe >>> Cc: chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> >>> Subject: Re: [Chimera-users] Recursive structure matching and acquisition of descriptive numbers >>> >>> Hi Joe, >>> This old chimera-users post has a Python script attachment that demonstrates how to call the underlying MatchMaker function to get the RMSD value programmatically. The mailing list gives the attachment a ?.bin? extension but it?s really a .py file. Just change the extension if you need to. Let me know if you have any questions about how to adapt the script to your needs? >>> >>> http://plato.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003610.html <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003610.html> >>> >>> ?Eric >>> >>> Eric Pettersen >>> UCSF Computer Graphics Lab >>> >>>> On Aug 31, 2016, at 3:02 AM, Healey, Joe <J.R.J.Healey(a)warwick.ac.uk <mailto:J.R.J.Healey@warwick.ac.uk>> wrote: >>>> >>>> Hi, >>>> >>>> I have several hundred structure simulations that were performed on our HPC resource. Each simulation has approximately 5 models associated with it. I also have HMM model homologies for each of these proteins. >>>> >>>> I would like to use chimera's matchmaker function to compare the simulated structured to their nearest 'real' counterpart with a resolved structure. In order to do this I plan to script chimera to pull in the simulated models as well as the near homolog and then run the matchmaker algorithm. >>>> >>>> My question is: can the RMSD value that is returned in the reply log be 'accessed directly' such that for each match that is performed, I can obtain the RMSD and thus a ranking for the best fitting structures - or will it require parsing the reply log? >>>> >>>> Thanks >>>> >>>> Joe Healey >>>> >>>> >>>> M.Sc. B.Sc. (Hons) >>>> PhD Student >>>> MOAC CDT, Senate House >>>> University of Warwick >>>> Coventry >>>> CV47AL >>>> Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk <mailto:J.R.J.Healey@warwick.ac.uk> >>>> >>>> Jointly working in: >>>> Waterfield Lab <http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) >>>> and the Gibson Lab <http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) >>>> >>>> Twitter: @JRJHealey <https://twitter.com/JRJHealey> | Website: MOAC Page <http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey>_______________________________________________ >>>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >>>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users> >>> >>> >>> _______________________________________________ >>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users> >> > >

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Two open positions on molecule visualization and virtual reality in Paris
by baaden＠smplinux.de 21 Sep '16

21 Sep '16

Dear Colleague, It's already 2,5 years since Faraday discussion #169. I hope this message finds you well. Because of your interest for molecular visualization, I thought I share the following in the hope you can circulate it, or even direct candidates towards me :) Thanks in advance! We have two open positions in Paris, France, both relating to molecule and network visualization developments in Unity3D, and one specifically to VR. We are looking to hire ASAP and funds are available. The first position is for a postdoc on Development and Application of a Virtual Reality Immersive Modelling Platform for Enabling Drug Discovery. You can find an html version at [1] and PDF at [2]. The second position is for an engineer (or postdoc) on Computational Analysis, Visualization and Modeling of Redox Signaling Networks. You can find an html version at [3] and PDF at [4]. Thank you, Marc [1] http://www.baaden.ibpc.fr/ns16/pdoc1.html [2] http://www.baaden.ibpc.fr/ns16/pdoc1.pdf [3] http://www.baaden.ibpc.fr/ns16/inge1.html [4] http://www.baaden.ibpc.fr/ns16/inge1.pdf -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden@smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217

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Recursive structure matching and acquisition of descriptive numbers
by Healey, Joe 20 Sep '16

20 Sep '16

Hi, I have several hundred structure simulations that were performed on our HPC resource. Each simulation has approximately 5 models associated with it. I also have HMM model homologies for each of these proteins. I would like to use chimera's matchmaker function to compare the simulated structured to their nearest 'real' counterpart with a resolved structure. In order to do this I plan to script chimera to pull in the simulated models as well as the near homolog and then run the matchmaker algorithm. My question is: can the RMSD value that is returned in the reply log be 'accessed directly' such that for each match that is performed, I can obtain the RMSD and thus a ranking for the best fitting structures - or will it require parsing the reply log? Thanks Joe Healey M.Sc. B.Sc. (Hons) PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey>

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