- Chimera-users - RBVI Mailing Lists

how to prepare ligand by command line?
by Albert 17 Nov '15

17 Nov '15

Hello: I've got a ligand in 2D .sdf format without any hydrogens. I am just wondering how can we prepare this compound for docking? Is it possible to run it by command from Chimera? Thanks a lot Albert

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Problem using Chimera
by BRUXELLES Tatiana (ETU VIE) 17 Nov '15

17 Nov '15

Dear Sir, dear Madam I am a Master student at the Université de Strasbourg in France and I am currently doing an internship in a bioinformatics lab : the LBGI in Strasbourg. One of my tasks during this internship is to make Chimera read about 80 files with the extensions .scf. The problem is that software doesn't to be able to read my command file. I can't even make it read a print instruction. To execute those files I use the command : read File_name in command line on chimera. I am gonna join the files so you can see. Could you suggest a solution to my problem ? Kind regards, Bruxelles Tatiana

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helices
by A G Szabo 17 Nov '15

17 Nov '15

I sent a message yesterday regarding how I can change helices from ribbons to smooth wires. I am pleased that I can indicate that I figured it out.. Arthur G Szabo Professor Emeritus Wilfrid Laurier University

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smooth backbones
by A G Szabo 16 Nov '15

16 Nov '15

I have no problems with ribbons. However I would like to show some helices as backbones only. How can I achieve the result shown on the attachment for this helix. Don't know where to start looking. Any " Actions" only gave me this. Thank you Arthur G. Szabo Professor Emeritus Wilfrid Laurier University

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isosurface and blobs
by Raffaele Raucci 12 Nov '15

12 Nov '15

Hi all, I imported in chimera a map file with .cube extension. I was able to show isosurface after setting specific isovalue. Can you tell me if it is possible, by command line, count the number of different blobs displayed as isosurface? Is it also possible determine the area and volume of each blob? Thanks in advance, Raphael

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Volume transformation based on Phenix symmetry operators
by Morris, Kyle 12 Nov '15

12 Nov '15

Dear Chimera developers and community, I have a volume and an associated symmetry operator identified by another software package for this map. I would like to transform the map according to the symmetry operator to inspect what the symmetry related map looks like, does anyone know how to do this based on the appended matrix? Thanks in advance for your help! Best wishes, Kyle ================================== >From Phenix: new_operator rota_matrix -0.0877 -0.5114 0.8549 rota_matrix 0.9251 -0.3601 -0.1206 rota_matrix 0.3695 0.7803 0.5047 tran_orth 578.6845 434.1862 -508.9168 center_orth 918.6495 790.3525 1034.0200

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ESP
by Putkey, John 12 Nov '15

12 Nov '15

I have a question about electrostatic surface potential coloring. It works fine when only one .pqr and .dx file is open. I can uncolor, recolor and adjust the ESP color scale, but odd things happen when muliple .pqr and .dx files are open. Strange color patterns are obtained even though the correct MSMS surface and .dx file are selected in the Surface Color dialog box. Its as if the program is reading two .dx files. Is it me or a bug with the system? Cheers John John A. Putkey Professor Biochemistry and Molecular Biology University of Texas Medical School 6431 Fannin Houston Texas, 77030 John.Putkey(a)uth.tmc.edu<mailto:John.Putkey@uth.tmc.edu> (713) 500-6061 Office (713) 500-6062 Laboratory (713) 500-5073 NMR Laboratory

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Chimera 2 release date
by Markus Heller 12 Nov '15

12 Nov '15

Hello, Just curious, what's the anticipated release date for Chimera 2? Couldn't find it on the homepage ... Thanks Markus

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Built-in residue specific annotations in mmCIF?
by Oliver Clarke 12 Nov '15

12 Nov '15

Hi all, As discussed on the ccp4bb (https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ccp4bb;2223469c.1511 <https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ccp4bb;2223469c.1511>), the mmCIF format incorporates an atom_sites_foornote record (http://mmcif.wwpdb.org/dictionaries/mmcif_nmr-star.dic/Categories/atom_site…) which allows for the direct association of specific comments/annotations with particular atoms/residues. As part of expanding mmCIF support in Chimera2, would it be possible to consider incorporating the capacity to read, write, and display these records as labels or notes? This could be a great way of incorporating built-in-annotations in a structure pertaining to specific features that could potentially be readable by other software such as Coot and pymol. Cheers, Oliver.

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Re: [Chimera-users] compounds
by Elaine Meng 09 Nov '15

09 Nov '15

Dear Dwey, You can use “Join Models” to join any structures that are open as two separate models (from two separate input files). You just couldn’t use the “peptide” option in that tool if they are not peptides; you would have to use the “other bond” option. See the Join Models part of the Build Structure tool for details: <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/editing/editing.h…> You are more likely to find answers to questions in the User’s Guide than in the chimera-users archive. You can search the User’s Guide with menu: Help… Search Documentation. If that doesn’t help, then emailing the forum (CC’d here) is recommended unless you are including private data. 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 > On Nov 9, 2015, at 2:05 PM, MPI <mpi566(a)gmail.com> wrote: > > Dear Elaine > Thanks for kindly answering my questions in Chimera forum. > > I have a question related to compounds and I appreciate your > valuable oppions. > > Let's say I have compound A and compund B. Both have strucctures. > > I would like to use a moiety (part) of compound A and a moeity > (part) of compound B. I wonder if Chimera can combine the desired > moeities of compound A and compound B to generate a new compound C. > > Another simpler version. Can Cimera merge compound A and > compound B into compound D ? > > I checked Chimera list but I found that Chimera provides a > function of joining models NOT for "compounds/drugs" but rather for > "Proteins". I also see you made comments in the past. I wonder if > you can provide insights into "compounds" or some hints to allow me > working on compounds in Chimera. > Many thanks, > Dwey

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obj file origin
by Erin Cutts 08 Nov '15

08 Nov '15

I am trying to use the .obj file generated as a surface mesh. Where the chimera outputs it as a list of vertices (points in 3D), a list of nomals (which I ignore) and a list of faces defined by 3 vertex reference numbers, it is super easy to import this into any mesh handling software. The problem is it seems to reset the orgin (the 0,0,0 point) to some mysterious location. As I am trying to compare this to electrostatics stored in a grid mesh format, where the orgin is specified, it would be nice if I could find out where the .obj has translated the axis coordinates too... The problem could also be caused by Chimera loading the molecule with a translation. All this gets very hard to deal with and trace...Any ideas that doesn't lead to me getting lost in cartesian space?

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3D dashed pseudobond styles?
by Oliver Clarke 07 Nov '15

07 Nov '15

Hi all, Feature request - more 3D psuedobond styles (for missing segments and metal coordination) would be nice. Specifically, small spheres (3D equivalent of dotted line) and cylinders with either rounded or flat ends (3D equivalent of dashed lines) would be very helpful. Often when used in combination with 3X3 or 4X4 supersampling, pseudobonds drawn in wire representation become too thin to see, whereas this is not the case for bonds or other 3D elements of the structure. Normally this doesn’t matter, because I can just redraw these bonds in a vector graphics program, but for stereo figures this doesn’t work. There is already one such option (representing pseudo bonds as sticks), but this looks weird - dashing or dotting is I think desirable to avoid confusion with regular bonds. Also, is there any way to add a custom pseudo bond (not a distance, no label) between a single pair of selected atoms? Similar to the dist command? This would be very helpful, for example, when trying to highlight a handful of specific interactions of a ligand with active site residues. One more while I’m thinking of it - a bit out there and certainly not for chimera 1 - it would be great to have a way of arranging 3D labels for residues such that they are displaced from the structure (perhaps arranged in a circle on the x-y plane), but with lines or arrows connecting them back to the residues they are labeling - this would be particularly great for generating labeled stereo figures, which is otherwise hard to do. Cheers, Oliver.

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resmap
by R.I.Koning＠lumc.nl 05 Nov '15

05 Nov '15

I want to use the colors representing resolution in Resmap to color the surface of my map. From what I understand from the documentation the script that automatically runs after Resmap is finished and “… color the surface of your input map with the results of ResMap…”. This last thing does not happen. Though this script seems to run (I see a slice depicting the remap (in 2D) moving back and forth in chimera somehow only a map with 1 slice opens in Chimera afterwards and I cannot use the resolution color coding for my surface. Should some sort of 3D file be generated that can be used to do this via Surface color or should the coloring be on the surface map by default? Both is not possible now. Best regards, Roman

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Using pip/easy install in Python 2.7.8 included in Chimera
by Ahir Pushpanath 05 Nov '15

05 Nov '15

Dear Chimera Team, As I specifically want to use the python included with chimera as the main python distribution available on my system, I am limited to using the python version shipped with it, as a standard. This is no problem for me, however, I am struggling to get pip /easy install working with the inbuilt python, namely because of errors between "urllib3" and python versions below 2.7.10. So, I keep getting HTTPS errors. Is there any way to use pip and easy install properly with the inbuilt Chimera Python? I did see a section called "import python modules into Chimera", but it appears as though that requires an additional python distribution to be present on the system? Please do let me know. Ahir If the reader of this email is not the intended recipient(s), please be advised that any dissemination, distribution or copying of this information is strictly prohibited. Johnson Matthey Plc has its main place of business at 5th Floor, 25 Farringdon Street, London (020 7269 8400). Johnson Matthey Public Limited Company Registered Office: 5th Floor, 25 Farringdon Street, London EC4A 4AB Registered in England No 33774 Whilst Johnson Matthey aims to keep its network free from viruses you should note that we are unable to scan certain emails, particularly if any part is encrypted or password-protected, and accordingly you are strongly advised to check this email and any attachments for viruses. The company shall not accept any liability with regard to computer viruses transferred by way of email. Please note that your communication may be monitored in accordance with Johnson Matthey internal policy documentation.

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Append PDB file to all individual PDB chains
by Carl Brown 04 Nov '15

04 Nov '15

To Whom This May Concern: In previous discussions, you explained how you could append two PDB files through the "join models" function: Discussion: <http://www.cgl.ucsf.edu/pipermail/chimera-users/2011-April/006245.html> Build Structure: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/editing/editing.ht…> I would like attach a second PDB file to an initial one as well. However, my primary PDB file is a tetramer, made up of four identical chains. I would like to attach the second PDB to each of the four chains at the C-terminus. Is this possible? If so, how would I go about this? My concern is that using the "join models" function, it will only append the second PDB file once to the whole structure instead of to each individual chain. Cheers, Carl

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Open .pse file in Chimera?
by Desiree Benefield 04 Nov '15

04 Nov '15

Dear all, I have a .pse file generated with MacPyMOL that I would like to try to dock into a EM density map using Chimera. It would appear that this is not possible. Can you offer any advice or alternative approaches to try? With many thanks, Dez

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Silhouettes and depth cueing
by Oliver Clarke 02 Nov '15

02 Nov '15

Hi all, I’ve noticed that the intensity/color of silhouettes does not vary with depth cueing the way everything else does - normally this is fine, except when one is showing a slab of a structure - fragments of secondary structural elements which would otherwise blend into the background tend to become overly emphasized by the presence of silhouettes. The obvious solution to this for now is to turn off silhouettes when making these kinds of figures, but I quite like the effect that silhouettes provide, so I would rather not do so if there is an alternative. Perhaps in Chimera 2 it may be worth considering applying a depth dependent factor to the silhouette color (so it fades into the background color as it approaches the yon clipping plane)? Cheers, Oliver.

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Changes in transparency during animation
by Ashley Acevedo 02 Nov '15

02 Nov '15

Hi, I'm trying to animate a change in surface transparency. I have made a scene with my molecule at 0% transparency and a second scene with the same molecule at 70% transparency. The problem that I'm having is that when I set the transparency in one scene that transparency setting is carried over to my other scene, so I end up not being able to animate changes in transparency. Is there a solution to this problem? I'm using Chimera version 1.10.2 on a mac. Thanks, Ashley

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Non-alphanumeric character in keyword
by MPI 31 Oct '15

31 Oct '15

Dear users, In Chimera, I tried to run a vina docking in command line like vina docking receptor #0 ligand #1 output mytest search_center 10,20,30 There is an error: Non-alphanumeric character in keyword 'search_center' I have tried tweaking the keyword 'search_center' in different ways but the error won't go. Dose anyone know how to fix it ? or is this format correct ? Many thanks, Dwey

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Keep path when opening chimera from command line
by Eiros Zamora, Juan 30 Oct '15

30 Oct '15

Dear Chimera experts, I am working with Mac OS X version 10.11.1 and Chimera 1.10.2 I use Chimera to visualize MD trajectories. Usually I launch the program through the command line. I’ve got a pretty deep hierarchy of directories to keep my data organized, so I’ve been trying to look for a way to make Chimera keep the path of the directory where I launched it from, with no success. What I mean is, if I launch it from a given directory and then try to load MD NetCDF files with the “MD Movie” option, is there a way for it to show me the files in the directory where I opened it from?. Because now what it does is show me the ones from the last time I used this. Also, is there a way to load the topology and trajectories directly from the command line? I have looked for this option but haven’t found anything. Thanks for your help Juan

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Move molecule to center of rotation?
by Oliver Clarke 30 Oct '15

30 Oct '15

Hi all, Feature suggestion - it would be very useful if there was a way to automatically move a specific molecule to the current center of rotation (relative to all other models). I can do this manually by deactivating all other models for motion and moving using the “move” command or the mouse, but it seems like this could be made much quicker by automatically applying the translations necessary to bring a given molecule to the current center of rotation. I can probably do this using a python script but I think it is also a generally useful feature, particularly when fitting multiple protein components to a density map, or bringing in a ligand, etc. Cheers, Oliver.

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Molmap incorporation of B-factors
by Oliver Clarke 29 Oct '15

29 Oct '15

Hi all, For the purposes of model validation, I’d like to analyze local correlation of my model with the experimental map (and color it on either/both the model or map). I figured the easiest way to do this is to use molmap to generate a synthetic map, then use vop local correlation to generate a correlation map which I can use to color either the model or map (using scolor or “Values at Atom Positions”). This works fine, and generates informative looking pictures, I just wanted to clarify exactly what molmap is doing, to make sure I understand it. Am I correct in thinking molmap does not use a per-atom temperature factor (or alter the width of the gaussian depending on the atomic B-factor)? Because if this is the case I guess the way I am doing things will exaggerate how bad the model is in regions where the B-factor is high and the density weak (which is not the worst thing in the world - better than having an unrealistically rosy view of one’s model!). Would it be possible to incorporate atomic B-factors into molmap calculations for Chimera 2? Or does anyone know of an external program that will perform a similar calculation (I know I can generate RSCC plots in Phenix which must be doing this internally, but I rather like displaying it on the model and map for ease of interpretation). Cheers, Oliver.

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Keep electrostatic surface color without using map
by Tom Goddard 29 Oct '15

29 Oct '15

Hi Joshua, If you color a molecular surface with the Electrostatic Coloring tool in Chimera (menu Tools / Surface & Binding Analysis) using a Delphi or APBS electrostatics map, then close the map file using Model Panel (menu Favorites), then save the session (menu File / Save Session As…), then restart Chimera and load the session and the surface coloring is still there but the map is not used. Tested in current Chimera version 1.10.2. Tom > On Oct 28, 2015, at 8:22 PM, Broyde, Joshua E. wrote: > > Dear Tom, > Hope all is going well. I had a quick question about coloring surfaces by electrostatics and other properties. Currently, when you color surfaces with electrostatic potentials (e.g. with delphi .phi files) the molecular surfaces are colored by the delphi files, which are loaded into the chimera session everytime the chimera session is loaded. If the delphi files are deleted, the surfaces cannot be colored. Also, the delphi file has to be loaded every time the session is started, which can take a very long time (some of these delphi files are > 1 G). Is there a way to "permanently" color the molecular surfaces with the electrostatic potential, so that the delphi files have to be loaded only once? > > Sincerely, > Joshua Broyde

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movie related commands
by Smith Liu 27 Oct '15

27 Oct '15

Dear All, For the scale command, it will change (enlarge or decrease) the view immediately. Is any way we change the view gradually, for example in 10 frames or 100 frames? For the center command, it will also change the view immediately. Is any way we change the view gradually, for example in 10 frames or 100 frames? Best regards. Smith

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AM1-BCC: Question
by José Luis 26 Oct '15

26 Oct '15

Dears Devepolers: My name is José Luis. PhD student and to run docking and MD I was using Chimera 1.3 for AM1-BCC partial charges calculationwithour problem. Now, I´m using 1.10 and 1.10.2 but in the firt one the calculation doesn´t complete it and in the second one the following message appears: the system can´t find C:\Program Files\Chimera 1.10.2\share\chimeraInit.py", line 259, in CreateProcess current_directory, startup_info). Can you help me? Many thanks in advance. José Luis --- El software de antivirus Avast ha analizado este correo electrónico en busca de virus. https://www.avast.com/antivirus

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