- Chimera-users - RBVI Mailing Lists

Label hydrogen bonds
by Pawan Mainkar 30 Apr '18

30 Apr '18

The following bug report has been submitted: Platform: windows_x86_64 Chimera Version: 1.11.2 Description Respected sir, I am a PhD student in the discipline of Biotechnology, actually sir i am working on Enzyme-inhibitor docking study and i did docking using Cluspro and then i want to check how much interaction by visualizing the inter molecular hydrogen bonds with proper labeling (like in structure hydrogen bond between D45-S89 with 2.3 Angstron) ,but sir am only able visualize only hydrogen bonds in Your software UCSF Chimera but am unable to label it with proper amino acid along with distance so i request you sir please tell me how to do that or provide me any video file regarding the same File attachment: Docking complex.docx

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Important Query
by Rida Zainab 30 Apr '18

30 Apr '18

Respected Sir, I am a research student trying to use chimera but I am having difficulties. Whenever I give an operation or task in chimera, the replylog opens always giving error. Suppose I tried to convert PDB file to Mol2 and there was error of replylog. I tried to do docking using autodock vina and it is not happening too. I am unable to do anything. Please tell me what's wrong? Big help needed. Regards, Rida.

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Suggestion for adding a volume map to morph conformation
by Trevor Harris 25 Apr '18

25 Apr '18

Hello, I would like to use the Morph Conformation show the changes of the molecular orbitals from starting material to transition state to product. I can show the changes structurally of the atoms which is great, but this would be amazing with the molecular orbitals overlaid the structures. If this option is available to add volumes into morph conformation, then I couldn’t find it. Would it be possible to add this feature? It would be similar to IBOView. Thank you! Trevor Harris Postdoctoral Fellow UPenn Chemistry, Chenoweth Group

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Problem running Modellerfrom Chimera (versión 1.11.2(build 41380) 2016-12-05 19:45 UTC. Platform Linux64)
by Sergio Garay 23 Apr '18

23 Apr '18

Hi all I've tried to run Modeller locally from Chimera (versión 1.11.2(build 41380) 2016-12-05 19:45 UTC. Platform Linux64. Windowing system: x11), but when it finishes, the model is not loaded inside Chimera. The log window give me the following output: *Model 0 (model1.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.* *seq (len 437): added* *target (len 437): model1.pdb (#0) chain A* *seq (len 437): model1.pdb (#0) chain A* *target (len 437): added* *Target seq: added* *Template structures: * * model1.pdb (#0)* *Run locally, the Modeller binary location: /usr/bin/mod9.19* *Now, modeller is running locally...* *Wrote /tmp/tmp73g3JY/template_struc/model1.pdb_0_0.pdb* *MODELLER process output* *-----------------------* *-----------------------* *MODELLER process errors* *-----------------------* *Could not find platform independent libraries <prefix>* *Could not find platform dependent libraries <exec_prefix>* *Consider setting $PYTHONHOME to <prefix>[:<exec_prefix>]* *'import site' failed; use -v for traceback* The problem seems to be that Chimera can not load the models obtained . I can find the model inside the directory: /tmp/tmp73g3JY/template_struc/*model1.pdb_0_0.pdb* Thank you in advance. Sergio -- *Sergio GarayDr. en Ciencias BiológicasFacultad de Bioquimica y Cs. BiológicasUniversidad Nacional del LitoralSanta Fe - ArgentinaC.C. 242 - Ciudad Universitaria - C.P. S3000ZAAArgentinaPh. +54 (342) 4575-213Fax. +54 (342) 4575-221 *

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Fwd: Re: run chimera remotely over nice dcv
by Greg Couch 23 Apr '18

23 Apr '18

Solution found! -------- Forwarded Message -------- Subject: Re: [Chimera-users] run chimera remotely over nice dcv Date: Sat, 21 Apr 2018 13:20:11 +0200 From: Mihajlo Vanevic <m.vanevic(a)uu.nl> To: Greg Couch <gregc(a)cgl.ucsf.edu> Dear Greg, Thank you very much for the prompt reply. About ssh -X, indeed putting the compatible libGL.so from local machine to Chimera's lib folder does the trick. About Nice DCV, I have contacted Nice DCV developers and will let you know if the problem is solved. With best wishes, Mihajlo On 04/20/2018 07:54 PM, Greg Couch wrote: > > Hi Mihajlo, > > We don't have any experience with Nice DCV, perhaps some other user on > the mailing list can help. But guessing at possible problems, make > sure that Chimera is displaying locally in Nice DCV virtual machine > (the DISPLAY environment variable should be ":0"), and the remote > display is done using the Nice DCV client. > > If, instead, you're using X11's remote display capability, then you > wouldn't need to use Nice DCV, any virtual machine technology would do > (or not do) -- the trick there is to have compatible OpenGL drivers on > both the virtual machine and your local computer (running the X11 > server). Assuming compatible versions of Linux on both ends, you > could copy libGL.so from your local machine to the Chimera's lib > directory on the remote machine, and it should work. > > Good luck, > > Greg > > On 4/20/2018 5:07 AM, Mihajlo Vanevic wrote: >> >> Dear Chimera users and developers, >> >> We are trying to run Chimera remotely on our cluster via Nice DCV >> visualization software: >> >> https://www.nice-software.com/products/dcv >> >> This package provides GPU acceleration for OpenGL and >> DirectX applications. It indeed works for most of apps, however with >> Chimera >> we get the following startup error >> >> X Error of failed request: GLXBadContext >> Major opcode of failed request: 152 (GLX) >> Minor opcode of failed request: 5 (X_GLXMakeCurrent) >> Serial number of failed request: 73 >> Current serial number in output stream: 73 >> >> Our cluster visualization node has nvidia GeForce GTX 1080 Ti cards >> and nvidia drivers 384.81 >> >> Chimera works if we use software mesa rendering, but it would be great if >> we can make it work remotely with hardware rendering. >> >> With kind regards, >> Mihajlo Vanevic >> Cryo-EM group, Utrecht University >>

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Error in Windows saving a session
by Joel Mackay 21 Apr '18

21 Apr '18

Hi all Have other people seen (and solved!) this error before (below)? I'm having it crop up pretty much all the time now when I try to save a session (on my Win7 machine - running Chimera 1.11.2. Thanks Joel WindowsError Exception in Tk callback Function: <function command at 0x00000000155434A8> (type: <type 'function'>) Module: <module 'chimera.baseDialog' from 'C:\Program Files\Chimera 1.11.2\share\chimera\baseDialog.pyc'> (line: 447) Args: () Traceback (innermost last): File "C:\Program Files\Chimera 1.11.2\bin\lib\site-packages\Pmw\Pmw_1_3_3\lib\PmwBase.py", line 1747, in __call__ return apply(self.func, args) File "C:\Program Files\Chimera 1.11.2\share\chimera\baseDialog.py", line 449, in command getattr(s, buttonFuncName(txt))() File "C:\Program Files\Chimera 1.11.2\share\OpenSave\__init__.py", line 264, in Save getattr(self, self.keepEquiv())() File "C:\Program Files\Chimera 1.11.2\share\chimera\baseDialog.py", line 704, in OK self.Apply() File "C:\Program Files\Chimera 1.11.2\share\OpenSave\__init__.py", line 183, in Apply self.command(1, self) File "C:\Program Files\Chimera 1.11.2\share\SimpleSession\gui.py", line 41, in _saveCB saveSession(paths[0], **kw) File "C:\Program Files\Chimera 1.11.2\share\SimpleSession\save.py", line 135, in saveSession os.rename(tsave, filename) WindowsError: [Error 32] The process cannot access the file because it is being used by another process WindowsError: [Error 32] The process cannot access the file because it is being used by another process File "C:\Program Files\Chimera 1.11.2\share\SimpleSession\save.py", line 135, in saveSession os.rename(tsave, filename) See reply log for Python traceback. ------------------------------------------------------------------------------------------------------------------------------ Professor Joel Mackay | NHMRC Senior Research Fellow Chair, Biochemistry, Cellular and Molecular Biology Cluster School of Life and Environmental Sciences THE UNIVERSITY OF SYDNEY A: School of Life and Environmental Sciences | Rm 674, Building G08 | Butlin Ave The University of Sydney | NSW | 2006 | Australia T: +61 2 9351 3906 | F: +61 2 9351 5858 | S: joelmackay E: joel.mackay(a)sydney.edu.au | W: www.mmb.usyd.edu.au/mackay/

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run chimera remotely over nice dcv
by Mihajlo Vanevic 20 Apr '18

20 Apr '18

Dear Chimera users and developers, We are trying to run Chimera remotely on our cluster via Nice DCV visualization software: https://www.nice-software.com/products/dcv This package provides GPU acceleration for OpenGL and DirectX applications. It indeed works for most of apps, however with Chimera we get the following startup error X Error of failed request: GLXBadContext Major opcode of failed request: 152 (GLX) Minor opcode of failed request: 5 (X_GLXMakeCurrent) Serial number of failed request: 73 Current serial number in output stream: 73 Our cluster visualization node has nvidia GeForce GTX 1080 Ti cards and nvidia drivers 384.81 Chimera works if we use software mesa rendering, but it would be great if we can make it work remotely with hardware rendering. With kind regards, Mihajlo Vanevic Cryo-EM group, Utrecht University

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Adding quadrant lines to atoms
by Trevor Harris 20 Apr '18

20 Apr '18

Hi, Is there a way to add quadrant lines to atoms similar to how Houkview does it in CylView, pictured below. If not, could you add this feature as an option? All the best, Trevor Harris

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Superimpose map with fitted atoms
by Luca Pellegrini 20 Apr '18

20 Apr '18

Hi, I’d like to superimpose a cryoEM map with fitted atoms onto a second cryoEM map. I do this using ‘fit in map’, but only the map moves, the fitted structure does not. Is there a way to update the coordinates of the fitted structure according to the map superposition? Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge 80 Tennis Court Road Cambridge CB2 1GA UK Email: lp212(a)cam.ac.uk Phone: 0044-1223-760469 https://www.bioc.cam.ac.uk/pellegrini-group/pellegrini-group @PellegriniLab

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Saving multiple identical PDB in a single file with unique chain ID
by Ahmad Abdelzaher 20 Apr '18

20 Apr '18

Hello, I'm building a tubulin lattice. I want to save the structure as a single model, however, the chain ID for each monomer should be different from the other ones. If I copy/combine my alpha-beta tubulin monomer, I get another structure with A and B chains. What I want is different chain letters. How can I do it? Regards.

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Making chimera selections on the fly
by Bala subramanian 19 Apr '18

19 Apr '18

Dear chimera lovers, Good day. I wrote a small script (pasted below) to monitor the dipole vector of water molecules during MD. The script was adopted based available example. rc('close #1-500') m = chimera.openModels.list()[0] wat = m.residues[2449] com = Point([a.coord() for a in wat.atoms], [a.element.mass for a in wat.atoms]) # dipl = Vector() No working, Use numpy instead dipl = np.array( [0.0,0.0,0.0] ) for atm in wat.atoms: #dipl += atm.charge * atm.coord() dipl += atm.charge * np.array( atm.coord().data() ) vend = np.array(com) + 5 * dipl of = open('current.bild','w') of.write('.color green\n') of.write('.cone %f %f %f %f %f %f 0.5 \n' % (com.x,com.y,com.z,vend[0],vend[1],vend[2])) of.close() rc('open current.bild') Query 1) The following syntax given in a example doesnt work. What is the chimera point object indeed, an array or list ?. How to do math operations on point object. dipl += atm.charge * a.coord() Error: TypeError: unsupported operand type(s) for *: 'float' and '_chimera.Point' Query 2) In my example, I choose a specific water molecule by residue index. I am looking for some way to select the water (or get list of water residues) that satisfy a selection on the fly, lets say that water within 3 A from a prot. residue. In short, how to handle selections inside python script in chimera framework. I tried to play with chimera.selections but I didnt succeed. Any example could be of help. Query 3) Invoke data calculated out of chimera inside a perframe script. If I have say 100 frames. I can do the dipole vector calculation outside chimera and write separate “.bild” files, 1.bild, 2.bild, …..n.bild. Then inside the perframe script, I can invoke a particular .bild fine corresponding to the frame no. Please help me with an syntax example if this is possible. Thanks in advance, Bala -- C. Balasubramanian

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Re: [Chimera-users] multiple structures to minimize
by Elaine Meng 19 Apr '18

19 Apr '18

> On Apr 19, 2018, at 5:21 AM, Lu Yang <luy(a)princeton.edu> wrote: > > Hi Elaine, > I’m a Chimera-user and have a question of structure minimization. I have multiple structures to minimize for ligand docking simulation. I wonder if I can open them all in chimera, and select all of them for structure minimization? Will they affect each other? Because otherwise I’ll have to go through open -> minimize -> wait -> save one by one. > Best, > Ling > ----------------------------------------------------------------------- > Lu (Ling) Yang > Ph.D candidate | Andolfatto Lab > Ecology & Evolutionary Biology | Princeton University > www.luyangevolution.com > Hi Ling, It is recommended to send questions to chimera-users(a)cgl.ucsf.edu (CC’d here) to ensure getting an answer. As it says in the “minimize structure” help page, <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/minimize/minimize…> "All chosen models are treated as a single system” which is not what you want. It sounds like it would be better to write a script using Chimera’s “minimize” command. First try this on one ligand structure by entering the command directly, to figure out what command options to use. After you figure out the correct Chimera command, you can write a Python script to loop through multiple ligands, opening (“open” command), minimizing, and saving (“write” command) them one by one. See documentation for individual commands and their options: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/framecommand.html> … and for writing a Python script to loop through multiple structures: <http://www.rbvi.ucsf.edu/chimera/docs/ProgrammersGuide/basicPrimer.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Residue selection for simulation/energy-minimization
by Kim, In-Kwon (kimiw) 19 Apr '18

19 Apr '18

Dear, I am trying to publish our structure and modeling done by CHIMERA. My questions are 1. What is the default option for distance for selecting residues around ligand (e.g., XX A around ligand). 2. Any time scale for simulation? Here is my method description. Any suggestion, related citation, and help would be appreciated. “~. Residues within XX A of the ligand was selected for simulation. The model was then subjected to energy minimization using the AMBER ff14SB protein force field in the Chimera package (34).” Thanks, In-Kwon In-Kwon Kim, Ph.D. Assistant Professor Department of Chemistry University of Cincinnati

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BIOMT symmetry matrices
by Healey, Joe 19 Apr '18

19 Apr '18

Hi Chimera Team, I'm familiar with the sym command within chimera, specifying particular degrees of rotational symmetry for instance. As the biological unit feature tends to work quite nicely for this for a number of the proteins that I'm working on, I was wondering if there is a simple way to apply the BIOMT matrix for one protein to another? The proteins I want to apply them to are homology models of the equivalent proteins, so their biological unit information should be meaningful. If its possible to do this in chimera that would be great, but if you have any alternative suggestions (perhaps its possible to copy the BIOMT lines from one PDB text file to another? Joe Healey M.Sc. B.Sc. (Hons) MRSB 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> | ORCID: orcid.org/0000-0002-9569-6738

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SwissSidechain plugin for Chimera
by Madeline Rollins 17 Apr '18

17 Apr '18

To whom it may concern, I am trying to mutate a residue of my protein of interest to one of the non-natural sidechains (phosphoserine) in the SwissSidechain database. I downloaded the SwissSidechain plugin onto my computer a few months ago and it worked fine, but it recently disappeared and I have been trying to re-download it. I have downloaded the zip file from the SwissSidechain website, extracted all of the files inside (both the dependent and independent Rotamer folders) and have added the directory containing the location in the tools category. However, the SwissSidechain module still doesn't appear under the Tools > Structure Editing menu. When I try to use the command "swapna SEP #0:95.A" (for example), I get an error message that reads "No connectivity template for residue 'SEP'." Do you have any advice on how to solve this issue? Thank you, Madeline Rollins

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hold the clipping of EM density map
by C.J. 17 Apr '18

17 Apr '18

Hi specialists, I tried to clip half part of a EM density map using "Tools->Viewing->Side View". And then, I tried to rotate the map with specified part of the map clipped. But I failed to. Only the part toward me was clipped. Am I missing something? Regards, Jianhao

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Measure rotation
by Daniel Asarnow 16 Apr '18

16 Apr '18

Hello! I was wondering how the transformations from measure rotation are calculated. In particular, for my case, the translation reported with the rotation matrix is very long - much longer than the reported shift, and outside the box. Is the origin really 0,0,0 in the map frame? (I.e. box corner). Also, is the axis reported the new Z after rotation, or something else? Is that axis times the reported angle a correct axis-angle representation? Finally, what is the axis point? Thanks & best, -da

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How to fix .mrc file opening to a very small size?
by Ahmad Abdelzaher 16 Apr '18

16 Apr '18

Someone shared a density map with me. I'm not sure how they "cropped" that particular density, but the file they sent me is huge in size, and contains only a small density that I have to zoom in and adjust every time I open the .mrc file. How can I fix it? Regards.

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Building homology model with built-in Modeller
by Nguyen, Hieu T 12 Apr '18

12 Apr '18

Dear, I am trying to build a few homology models using the sequence of mouse HSP90 alpha and beta, and I have a few questions: 1. First I tried to build a model of mouse Hsp90 using its protein sequence and 2CG9 (a dimer) as a template. The proposed model came out as a monomer, which is understandable since the sequence provided is of a monomer. However, I am wondering if there is a way for me to build a dimer using this monomer sequence with a dimer template (write it as a dimer sequence somehow? Or there is a specific option to do this?). 2. I also want to build a homology model using 2IOQ as a template. However, on PDB, 2IOQ is displayed as 3 structures (biological assembly 1, biological assembly 2, asymmetrical structure). The structure I desire as a template is biological assembly 2 but when I fetched it by ID, the asymmetrical model came out and is also the template the program used. Is there a way for me to specify the template? 3. I have a protein model of my own that is not on PDB. Is there a way for me to use my structure as a template for the sequence? If yes, how would I do so? Please let me know as soon as possible. Thank you very much. Sincerely, Hieu Nguyen Research Assistant - Resident Assistant University of New Hampshire '18 Biochemistry, Molecular and Cellular Biology Department of Molecular, Cellular and Biomedical Sciences

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Reduce a PDB file
by Luke Kendall 12 Apr '18

12 Apr '18

Hi I have a PDB file of Chromosomes and I am trying to color and convert the file to a VRML file. I am doing this so I can get the model printed, but the file is too large for the printing company. I need to reduce the file size, but I am having trouble doing this

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Hydrogen Bond numbers
by Dustin Park 11 Apr '18

11 Apr '18

Hello, After using autodock and obtaining the HBonds, it seems that if I run the simulation with the exact same parameters for receptor search volume, the HBonds numbers change along with some other information. I have added the file images to show. Is this supposed to be happening or is this a user error? First run: Second Run with same parameters: Thank you! -- Dustin Park University of Illinois Urbana-Champaign (M. Eng - Bioengineering) Mobile: *224.623.3626*

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Re: [Chimera-users] rmsd
by Elaine Meng 11 Apr '18

11 Apr '18

Dear Altaira, It is recommended to send questions to chimera-users(a)cgl.ucsf.edu (CC’d here) to ensure a reply. As you can see from the log, one value is between 1733 pairs and another is between 421 atom pairs. The reasons matchmaker uses fewer atoms: (1) it only uses one atom per residue, CA for amino acids (2) in matchmaker, you used pruning which doesn’t use all sequence-aligned pairs, just the ones that end up closest in space Also, matchmaker moves the structures, so unless you did the exact same matchmaker before the rmsd, the structures would be in different positions for the two RMSD calculations. If the position is exactly the same, then to get the same RMSD from the two, you would have to specify in the rmsd command alpha-carbons only of all of the same residues that are sequence-paired in the matchmaker alignment (there is a matchmaker option to show that alignment) and use matchmaker without pruning (another option). It would probably be difficult to list all the numbers of the matchmaker sequence-aligned residue pairs in the rmsd command. You just have to understand which value you want and thus which method you want to use. To understand the methods and their similarities/differences you would need to read their descriptions, see here and links therein. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/superposition.html> I hope this clarifies the situation, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 11, 2018, at 1:33 PM, Dearborn, Altaira (NIH/NIAMS) [E] <altaira.dearborn(a)nih.gov> wrote: > > Dear Dr. Meng, > I calculated the rmsd using matchmaker and the rmsd command as you recommended in the thread below. I am getting vastly different values, 0.421 versus 25.274 angstroms and the number of atom pairs are different as well. Is there an option in the rmsd command that I am missing? > Thank you, > Altaira Dearborn > > From the log: > Executing rmsd ['sel'] > RMSD between 1733 atom pairs is 25.274 angstroms > > Matchmaker combined-coot-2.pdb, chain A (#0) with 5dhv-Dimattia2016-23.pdb, chain A (#1), sequence alignment score = 607.3 > with these parameters: > chain pairing: ss > Needleman-Wunsch using BLOSUM-62 > ss fraction: 0.3 > gap open (HH/SS/other) 18/18/6, extend 1 > ss matrix: (O, S): -6 (H, O): -6 (H, H): 6 (S, S): 6 (H, S): -9 (O, O): 4 > iteration cutoff: 2 > > Matchmaker combined-coot-2.pdb, chain B (#0) with 5dhv-Dimattia2016-23.pdb, chain B (#1), sequence alignment score = 563.1 > with these parameters: > chain pairing: ss > Needleman-Wunsch using BLOSUM-62 > ss fraction: 0.3 > gap open (HH/SS/other) 18/18/6, extend 1 > ss matrix: (O, S): -6 (H, O): -6 (H, H): 6 (S, S): 6 (H, S): -9 (O, O): 4 > iteration cutoff: 2 > RMSD between 226 pruned atom pairs is 0.421 angstroms; (across all 226 pairs: 0.421) > > > [Chimera-users] rmsd > > Elaine Meng meng at cgl.ucsf.edu > Tue Nov 8 08:56:43 PST 2011 > • Previous message: [Chimera-users] rmsd > • Next message: [Chimera-users] Percent Identity for specified parts of a structure > • Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] > Dear Simone, > Yes, there are many possible ways to calculate protein-protein RMSD in Chimera. > > If you want Chimera to figure out the fit and superimpose the proteins for you, try MatchMaker: this uses the sequences and helix/strand locations to figure out how to superimpose the proteins, then reports RMSD and how many alpha-carbon pairs were used to calculate the RMSD. MatchMaker is in the menu under "Tools... Structure Comparison." It has several options. The RMSD would be given in the Reply Log (in menu under "Favorites"). > > <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/matchmaker/matchma…> > <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/mmaker.html> > > If you want to tell Chimera specific residue numbers and atoms to fit, instead use the "match" command: > <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html> > > Or, if you do not want to superimpose, only calculate the RMSD in the current non-fitted positions, the "rmsd" command: > <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/rmsd.html> > > Or, if you have a molecular dynamics trajectory or NMR ensemble of many copies of the same structure, there are additional methods for calculating all-by-all RMSD values. > > Discussion of all these methods and links to more details: > <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/superposition.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 > > On Nov 8, 2011, at 2:08 AM, sdimicco wrote: > > > Dear Chimera developers, > > is it possible to calculate the rmsd between two proteins by the softwere? How can I do it? > > Thank you in advance. > > Simone > > > > • Previous message: [Chimera-users] rmsd > • Next message: [Chimera-users] Percent Identity for specified parts of a structure > • Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] > More information about the Chimera-users mailing list

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Re: [Chimera-users] Measure rotation using "measure rotation" and "match"
by Elaine Meng 11 Apr '18

11 Apr '18

Dear Hui-Ting, You really should send questions to chimera-users(a)cgl.ucsf.edu (CC’d here) instead of to me directly, since other people may be able to give better answers. In this case, I’m not certain that I understand what you are trying to do. First, your question, and then I will try to answer below: > On Apr 10, 2018, at 3:47 AM, Chou, Hui-Ting <chouh(a)janelia.hhmi.org> wrote: > > Dear Elaine, > I am trying to measure the rotation angle and shift of the domain movement, but don’t quite understand the output values when I run “measure rotation” and “match”. I fit a pdb file to two different EM maps and saved them separately (but saved relatively to the same map). When I opened these two pdb files and run “measure rotation #9 #10”. The rotation angle is 10.36 degree and the shift is 1.39 angstrom. The Reply Log shows-- > Position of prop_fit4.9A_relative4.9Amap.pdb (#10) relative to prop_fit14A_relative4.9Amap.pdb (#9) coordinates: > Matrix rotation and translation > 0.98376605 -0.01263314 0.17901049 -36.94403456 > 0.01042163 0.99985738 0.01328910 -3.85711966 > -0.17915284 -0.01120778 0.98375741 42.31539129 > Axis -0.06809615 0.99561826 0.06408739 > Axis point 215.26774421 0.00000000 225.37339748 > Rotation angle (degrees) 10.36217664 > Shift along axis 1.38741058 > > But when I run “match showmatrix true #9 #10”. It gave me two rotation angles and shifts for “the motion of #9 in #10 coordinate system” and “motion of #9 original coordinates in #10 coordinate system”. How do I obtain the actual rotation and shift from these two matrices? Should I use the values calculated from “measure rotation” or “match”? And could I measure the rotation angle and shift from two atomic coordinates with a specific rotation axis? > > Executing match ['#9', '#10'], no iteration > Motion of #9 in #10 coordinate system > Matrix rotation and translation > 0.97764856 0.13202668 -0.16362225 13.44032867 > -0.15552155 0.97782730 -0.14023843 73.46708163 > 0.14147909 0.16255069 0.97650445 -62.31730866 > Axis 0.58548705 -0.58995806 -0.55601655 > Axis point 447.68302710 0.00000000 23.93534493 > Rotation angle (degrees) 14.98575215 > Shift along axis -0.82390335 > Motion of #9 original coordinates in #10 coordinate system > Matrix rotation and translation > 0.93081946 0.14002215 -0.33759285 62.65401058 > -0.19045400 0.97420342 -0.12105775 75.31116754 > 0.31193334 0.17697881 0.93347528 -89.61097572 > Axis 0.37852984 -0.82494928 -0.41973067 > Axis point 314.38283856 0.00000000 122.06207432 > Rotation angle (degrees) 23.18345231 > Shift along axis -0.79900536 > RMSD between 2428 atom pairs is 0.001 angstroms > > I failed to find the answers online, so it would be greatly appreciated If you could spare time to drop few lines or suggest me where to find the related document on the UCSF Chimera website! > > Thank you very much! > Best, > Hui-Ting It depends on whether you want the relationship of two sets of coordinates in the positions when you open them, or after matching them (superimposing their atoms). “measure rotation” gives you the relative position without matching, “match” gives you the relative position after they are matched. However, I would expect “measure rotation” to give you only identity matrix when you reopen the saved PDB files and don’t move them relative to each other. As I understand it, it knows nothing about the structures in the files, it only cares about whether they were moved relative to one another since opening. So that part of your question is a mystery me. If the 2 PDB files are similar or the same structures in 2 different fitted positions and you want to know how the 2 fitted positions relate to each other, I believe it would make sense to use the “match” result, but I don’t know why it gives two sets of results. Since “measure rotation” did not give an identity matrix, however, I’m suspicious of the situation (it suggests you moved one relative to the other after opening the files). I might start over in a new Chimera session and just open those two PDB files again and try “measure rotation” without moving one relative to the other, and then “match." I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Splitting the ligand cluster file
by SAPTARSHI MUKHOPADHYAY 14BBT0011 11 Apr '18

11 Apr '18

Hello! I recently performed a ligand-protein docking job in SwissDock and downloaded the output file which contained the "clusters.dock4.pdb" file. I performed the ViewDock analysis on Chimera and now want to save a specific binding mode of a ligand from the cluster. I understand that the "Split" function is to be used in this regard, but I am not sure on how to implement this because of my limited experience with Chimera. Can I be provided with the exact steps for using this function? Thanks, Regards, Saptarshi

2 1

the .chimerax suffix was used for Chimera web data
by Elaine Meng 10 Apr '18

10 Apr '18

Hi Boaz, Long before we decided to name the next-generation package ChimeraX, we had used the .chimerax filename suffix for Chimera web data files. We decided it was obscure enough not to cause too much confusion going forward… <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/webdata/chimerax.…> ChimeraX does not use “.chimerax” suffix files at present; suffix .cxc is used for ChimeraX command files and .cxs for ChimeraX session files. <http://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#composite> Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 10, 2018, at 2:19 PM, Boaz Shaanan <bshaanan(a)bgu.ac.il> wrote: > > Hi Eric, > I'm sure this is a revelation for you but oddly enough (or maybe not) the Consurf output has .chinerax type but is easily read into good old chimera. I was puzzled the first time I noticed this but it works. Perhaps I'm off the point in this discussion. > Cheers, > Boaz

2 1

Re: [Chimera-users] Chimera-users Digest, Vol 180, Issue 8
by Boaz Shaanan 10 Apr '18

10 Apr '18

1 0

ConSurf script on ChimeraX
by Fabian Glaser 10 Apr '18

10 Apr '18

Hi, I would like to use Chimera ConSurf scripts in ChimeraX, but I get the following error when I try to run the script on ChimeraX ModuleNotFoundError: No module named 'cPickle' File "consurf_final_zn.py", line 1, in See log for complete Python traceback. If you wish to report this error, send mail to chimerax-bugs(a)cgl.ucsf.edu <mailto:chimerax-bugs@cgl.ucsf.edu> and describe what you were doing and include a copy of the contents of the log. Don't include any data you wish to remain private since a publicly viewable bug report will be created. Is this something that can be fixed or updated? More generally I would like to update ConSurf with a version of the script for ChimeraX, can you help me with that? Here is the beginning of the original chimera script import cPickle, base64 try: from SimpleSession.versions.v65 import beginRestore,\ registerAfterModelsCB, reportRestoreError, checkVersion except ImportError: from chimera import UserError raise UserError('Cannot open session that was saved in a' ' newer version of Chimera; update your version') checkVersion([1, 12, 41623]) import chimera from chimera import replyobj replyobj.status('Restoring session...', \ blankAfter=0) replyobj.status('Beginning session restore...', \ blankAfter=0, secondary=True) beginRestore() def restoreCoreModels(): from SimpleSession.versions.v65 import init, restoreViewer, \ restoreMolecules, restoreColors, restoreSurfaces, \ restoreVRML, restorePseudoBondGroups, restoreModelAssociations molInfo = Thanks a lot, Best, Fabian Fabian Glaser PhD Head of the Structural Bioinformatics section Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web http://bku.technion.ac.il/ <http://bku.technion.ac.il/> Tel +972 (0) 4 8293701

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Dear team UCSF chimera, kindly help me I download and installed the UCSFf chimera but its showing short cut
by Maria Yousuf 09 Apr '18

09 Apr '18

Dear team UCSF chimera Hi I download and installed the UCSFf chimera followed the linkon windows 7 Microsoft Windows 64-bit chimera-1.12-win64.exe<https://www.cgl.ucsf.edu/chimera/cgi-bin/secure/chimera-get.py?file=win64/c…> Size: 150984696 bytes MD5: b662f97cdacb8be458662aa638dd6694 Oct 24, 2017 Instructions<https://www.cgl.ucsf.edu/chimera/data/downloads/1.12/win64.html> Documentation<https://www.cgl.ucsf.edu/chimera/data/downloads/1.12/docs/> Runs on Windows 7 or later. Initially It worked well, but after 2 days a shortcut appeared in the file and some of its features are not functional, I cant able to open a docked file in .pdb format Kindly share the functional link to download chimera on 64bit windows 7 looking forward to hear from you soon regards Dr.Maria <http://aka.ms/weboutlook>

2 1

Chimera's hydrogen bond counting tool (FindHBond) from command-line?
by Gustavo Seabra 09 Apr '18

09 Apr '18

Hi all, Is there a way to run the Chimera's hydrogen bond counting tool (FindHBond) using the command line only? Could someone post me to the best way? -- Gustavo Seabra Professor Adjunto Universidade Federal de Pernambuco Recife - PE - Brasil +55-81-2126-7450 x5023 (goo.gl/ktsXSc)

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chimeraX consurf
by Fabian Glaser 08 Apr '18

08 Apr '18

Hi, I would like to use Chimera ConSurf scripts in ChimeraX, but I get the following error when I try to run the script on ChimeraX ModuleNotFoundError: No module named 'cPickle' File "consurf_final_zn.py", line 1, in See log for complete Python traceback. If you wish to report this error, send mail to chimerax-bugs(a)cgl.ucsf.edu<mailto:chimerax-bugs@cgl.ucsf.edu> and describe what you were doing and include a copy of the contents of the log. Don't include any data you wish to remain private since a publicly viewable bug report will be created. Is this something that can be fixed or updated? Thanks a lot, Best, Fabian Fabian Glaser PhD Head of the Structural Bioinformatics section Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web http://bku.technion.ac.il/ Tel +972 (0) 4 8293701

1 0

How to change 32bit map into 16bit map
by Jun Ha Song 05 Apr '18

05 Apr '18

Hello, I sometimes invert my map using Fiji, and I also convert my 32bit map into 16bit map using Fiji's "Image → Type → 16-bit" function, but the only way to retrieve the map from Fiji is to save the map as .tif stack, then use IMOD's "tif2mrc" to get it back as .mrc file. However, once I save my map as .tif, the pixel spacing information of the map is set to 1,1,1. Because of this, I always have to re-adjust the pixel spacing back to original using IMOD's "alterheader" once I use Fiji for any kind of image adjustment. I know I can invert a map in Chimera (without setting the pixel spacing to 1,1,1 like Fiji) by using "Volume Filter → Filter Type : Scale → Scale by -1", but I don't know how to turn my 32bit map into 16bit map. Although the "Value Type" of scale filter allows me to specify which bit I want the map to be in, when I filter my float32 map with value type set to either int16 or uint16, the filtered map shows histogram with only few lines. Can UCSF Chimera turn float32bit map into 16bit map? Best, Junha Song.

2 2

Hello I have a question
by Teddy Chen 05 Apr '18

05 Apr '18

Hi my name is Teddy, I used UCSF Chimera for my research, and it is a very good software! I appreciate you made it. I have a question about structure comparison, I usually use Matchmaker to overlap 2 similar protein fragment to compare the difference. I wonder if the structure is bent or twisted during the matching process, in order to fit the reference structure more? For example, the attachment is for demonstration. There is a protein A, and protein A have a short from that miss some amino acid (the green part is missed). So the result produced by the Matchmaker would be A or B? If the result is A, can I make result B by UCSF Chimera? Thank you!

2 2

Minimum system requirements for software
by Kerley, Jeremy L 04 Apr '18

04 Apr '18

I have a faculty member who uses the Chimera software. While using the software, his current computer continually freezes/locks-up and must be rebooted. Please email the minimum/recommended system requirements for the Chimera software. I’m in the process of building out a replacement system and need that information. Regards, —— Jeremy Kerley Computing Support Specialist II Emory University School of Medicine Dept of Pediatrics IT Ph: (404)727-4781 ________________________________ This e-mail message (including any attachments) is for the sole use of the intended recipient(s) and may contain confidential and privileged information. If the reader of this message is not the intended recipient, you are hereby notified that any dissemination, distribution or copying of this message (including any attachments) is strictly prohibited. If you have received this message in error, please contact the sender by reply e-mail message and destroy all copies of the original message (including attachments).

2 1

Open density map
by Wolf, Nina Marie 04 Apr '18

04 Apr '18

Hi, I’ve searched the forums and continue to have issues opening a density map in Chimera. Can you help me figure out how to do this starting with an mtz file and using COOT/Phenix/CCP4 to convert the file and load into chimera? Thank you, Nina Wolf

2 1

substituting atoms
by simon chapman 03 Apr '18

03 Apr '18

Hello...for my Master's dissertation, I need to substitute a sulphur atom for an oxygen in a Molecular Dynamics simulation. The run works fine with my target molecule 1KF1.pdb uploaded into Chimera, but the substituted version sends quite a few error messages and won't run. It doesn't appear to recognise the novel S atom. Any help would be much appreciated...I've been stuck on this for nearly a week! Best wishes Simon

3 14

intensity scaling of multiple cryo EM reconstructions
by Peter Doerschuk 03 Apr '18

03 Apr '18

Dear Chimera Community: We have several electron scattering intensity cubes from cryo EM. We would like to scale the intensity (not the size) of the particle so that we can fairly compare the intensity values in different cubes. We understand that some biophysical principle is required. Does Chimera contain tools related to such principles and the scaling calculations they imply? Thank you very much in advance for your help! Best regards, Peter

2 3

morph and surfaces
by Giorgio Luciano 02 Apr '18

02 Apr '18

Hello ! I was looking at the script for morphing among structures that can be found here http://www.cgl.ucsf.edu/chimera/data/movie-howto-mar2012/movie_examples.html (*coordset #1 1,161). * I've tried to use the surfacecat command in the script in order to obtain a morph through volumes since my idea was to create the movie and then export all the surface perframe in order to use them in another 3d software. I've seen that surfcat can actually create volumes for all the surfaces included in the 1r7w but morph start does not seems to work among the surface created. I've seen also that it could be a solution to create density maps from the surface and them morph them using volume viewer but it seem quite an awkard solution (at least for me that I'm no expert :) I've tried to find the limitation of morph command but it does not report anything regarding surfaces. Any help is very appreciated. Sorry for the cross-posting

4 5

problem with ccp4 map fitting
by ela.nekardova＠gmail.com 29 Mar '18

29 Mar '18

Dears, I need to depict a map generated from CCP4/Sfall and a .pdb file corrected by Coot. I would like to create images by Chimera. Unfortunately, I cannot figure out how to make a correct view (in Coot, the map fits the molecule well), please, see the image/session in the attachment. I could not have found a guidance in the User's guide. Can you help me please? Thank you in advance for your help. Best regards, Michaela Nekardova Institute of Biotechnology CAS, v. v. i. Laboratory of Biomolecular Recognition Address: Průmyslová 595, 252 50 Vestec.

3 3

Reading and saving large files in chimera
by #TOFAYEL AHMED# 29 Mar '18

29 Mar '18

Hi Chimera developers and users, I have faced a problem with chain IDs and secondary structure while working on a large file. As I am refining my model in Phenix and visualizing in Chimera, I need to go back and forth between these two software and that creates a problem. To replicate my problem, here I have taken an example from PDB so that you get the idea. If I take model bearing PDB id 5IRE and apply "phenix.pdb.biomt_reconstruction" I can generate the complete virus icosahedral structure from the asymmetric unit. But when I open this complete virus structure in Chimera and save it back again the chain IDs get changed. Is there any work around to maintain the original chain IDs and therefore maintain the secondary structure definitions in the file header, after opening and thereafter saving using Chimera? Best regards, Tofayel NTU Singapore

4 7

Chimera command to set the volume contour surface threshold
by Irene 29 Mar '18

29 Mar '18

Hi, I am new using Chimera and am writing a script to generate automatically some volume contour surfaces. I would like to know if there is command to set from the script the volume contour surface threshold? I came across a post from 2006 (https://www.cgl.ucsf.edu/pipermail/chimera-users/2006-November/001121.html) where it was mentioned that such command did not exist by that time. I hope there is one now! Thanks a lot, Irene

2 1

Display channel as a filled body in Chimera
by Boaz Shaanan 27 Mar '18

27 Mar '18

Hi, Is there a way to display in Chimera a channel identified by CastP as a filled body rather than engulfed by a surface? Thanks, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan(a)bgu.ac.il Phone: 972-8-647-2220 Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________________ From: Chimera-users <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: Thursday, March 15, 2018 8:41 PM To: chimera-users(a)cgl.ucsf.edu Subject: Chimera-users Digest, Vol 179, Issue 6 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: Surface picking (Tom Goddard) 2. Re: Surface picking (Priit Eek) 3. Re: Surface picking (Tom Goddard) 4. Re: Surface picking (Priit Eek) 5. Re: Surface picking (Tom Goddard) ---------------------------------------------------------------------- Message: 1 Date: Thu, 15 Mar 2018 10:34:40 -0700 From: Tom Goddard <goddard(a)sonic.net> To: Priit Eek <priit.eek(a)gmail.com> Cc: UCSF Chimera Mailing List <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Surface picking Message-ID: <EFAC0902-4CA7-4C28-8EB1-5166495B44C5(a)sonic.net> Content-Type: text/plain; charset=utf-8 Hi Prit, I can select the split surface pieces of an MSMS surface with ctrl-click using Chimera 1.12. Does ctrl-click work to select atoms, or the original unsplit surface? If not then it is probably a graphics driver problem, since some graphics capabilities are needed to know what object is under the mouse. Another possible graphics driver problem is the green outline is not shown ? but if you select something the magnifying glass icon in the lower right corner of the main Chimera window (select inspector) should turn green. Tom > On Mar 15, 2018, at 4:47 AM, Priit Eek <priit.eek(a)gmail.com> wrote: > > Hi, > > I am trying to visualize some specific inner cavities in a structure. I can display the MSMS surface and split it into pieces (accelerator Sc), but then I need to select the extra surfaces to hide/delete them (starting with the main outer surface). For some reason surface picking with mouse (Ctrl + left click) doesn?t work. I checked the surface attributes and ?selectable with mouse? was true. > > I recall that this used to work some years ago, but not anymore. I am using the latest daily build (v1.13 build 41684) on macOS v10.12.6. Is this a bug or have some settings changed? I couldn?t find anything referring to this in the docs. > > Best regards, > Priit > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > ------------------------------ Message: 2 Date: Thu, 15 Mar 2018 20:06:04 +0200 From: Priit Eek <priit.eek(a)gmail.com> To: Tom Goddard <goddard(a)sonic.net> Cc: UCSF Chimera Mailing List <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Surface picking Message-ID: <A1252D71-C057-4085-83B4-2DC06A198AC8(a)gmail.com> Content-Type: text/plain; charset=utf-8 Elaine and Tom, Thank you for your replies. Selecting atoms and ribbons works as it should, but ctrl-clicking on surfaces has no effect whatsoever, be it before or after splitting. I could use Sc only because I selected the whole model using the command line. Splitting does work and I get a bunch of pieces, but I have no obvious way to select the distinct surfaces. Also, I?m afraid that using visiblePatches or any other method that involves selecting all residues that define the blobs would be extremely cumbersome in my case. As I said, if I ctrl-click on an atom or a ribbon, it gets selected, is highlighted in green, and the magnifying glass icon turns green as well. However, if I then ctrl-click on a surface, the selection is cleared (status bar displays ?selection cleared?). The graphics driver incompatibility actually seems a likely culprit. I think the previous time I used this feature, I was still on my old laptop. I am currently running Chimera on a 13-inch Early 2015 MacBook Pro (MacBookPro12,1). It has a built-in Intel Iris Graphics 6100 chipset. Could there be an easy hack/workaround on my side or a software patch? If not, then I guess I?ll go and finish that particular figure on another computer :) Cheers, Priit > On 15 Mar 2018, at 19:34, Tom Goddard <goddard(a)sonic.net> wrote: > > Hi Prit, > > I can select the split surface pieces of an MSMS surface with ctrl-click using Chimera 1.12. Does ctrl-click work to select atoms, or the original unsplit surface? If not then it is probably a graphics driver problem, since some graphics capabilities are needed to know what object is under the mouse. Another possible graphics driver problem is the green outline is not shown ? but if you select something the magnifying glass icon in the lower right corner of the main Chimera window (select inspector) should turn green. > > Tom > > >> On Mar 15, 2018, at 4:47 AM, Priit Eek <priit.eek(a)gmail.com> wrote: >> >> Hi, >> >> I am trying to visualize some specific inner cavities in a structure. I can display the MSMS surface and split it into pieces (accelerator Sc), but then I need to select the extra surfaces to hide/delete them (starting with the main outer surface). For some reason surface picking with mouse (Ctrl + left click) doesn?t work. I checked the surface attributes and ?selectable with mouse? was true. >> >> I recall that this used to work some years ago, but not anymore. I am using the latest daily build (v1.13 build 41684) on macOS v10.12.6. Is this a bug or have some settings changed? I couldn?t find anything referring to this in the docs. >> >> Best regards, >> Priit >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >> > ------------------------------ Message: 3 Date: Thu, 15 Mar 2018 11:13:14 -0700 From: Tom Goddard <goddard(a)sonic.net> To: Priit Eek <priit.eek(a)gmail.com> Cc: UCSF Chimera Mailing List <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Surface picking Message-ID: <AB507F91-8402-4939-8962-B91D8D457836(a)sonic.net> Content-Type: text/plain; charset=utf-8 Hi Prit, It seems like a graphics driver bug, but I haven?t seen this before where only surfaces cannot be selected. Did you try drag select ? that draws a rectangle and uses a different code path and maybe it would select the surface. If you use "molmap #0 5? to make a density map surface from molecule #0 can you select the resulting surface with ctrl-click? Are you showing your surface in mesh or some other unusual style? Tom > On Mar 15, 2018, at 11:06 AM, Priit Eek <priit.eek(a)gmail.com> wrote: > > Elaine and Tom, > > Thank you for your replies. Selecting atoms and ribbons works as it should, but ctrl-clicking on surfaces has no effect whatsoever, be it before or after splitting. I could use Sc only because I selected the whole model using the command line. Splitting does work and I get a bunch of pieces, but I have no obvious way to select the distinct surfaces. Also, I?m afraid that using visiblePatches or any other method that involves selecting all residues that define the blobs would be extremely cumbersome in my case. As I said, if I ctrl-click on an atom or a ribbon, it gets selected, is highlighted in green, and the magnifying glass icon turns green as well. However, if I then ctrl-click on a surface, the selection is cleared (status bar displays ?selection cleared?). > > The graphics driver incompatibility actually seems a likely culprit. I think the previous time I used this feature, I was still on my old laptop. I am currently running Chimera on a 13-inch Early 2015 MacBook Pro (MacBookPro12,1). It has a built-in Intel Iris Graphics 6100 chipset. Could there be an easy hack/workaround on my side or a software patch? If not, then I guess I?ll go and finish that particular figure on another computer :) > > Cheers, > Priit > > >> On 15 Mar 2018, at 19:34, Tom Goddard <goddard(a)sonic.net> wrote: >> >> Hi Prit, >> >> I can select the split surface pieces of an MSMS surface with ctrl-click using Chimera 1.12. Does ctrl-click work to select atoms, or the original unsplit surface? If not then it is probably a graphics driver problem, since some graphics capabilities are needed to know what object is under the mouse. Another possible graphics driver problem is the green outline is not shown ? but if you select something the magnifying glass icon in the lower right corner of the main Chimera window (select inspector) should turn green. >> >> Tom >> >> >>> On Mar 15, 2018, at 4:47 AM, Priit Eek <priit.eek(a)gmail.com> wrote: >>> >>> Hi, >>> >>> I am trying to visualize some specific inner cavities in a structure. I can display the MSMS surface and split it into pieces (accelerator Sc), but then I need to select the extra surfaces to hide/delete them (starting with the main outer surface). For some reason surface picking with mouse (Ctrl + left click) doesn?t work. I checked the surface attributes and ?selectable with mouse? was true. >>> >>> I recall that this used to work some years ago, but not anymore. I am using the latest daily build (v1.13 build 41684) on macOS v10.12.6. Is this a bug or have some settings changed? I couldn?t find anything referring to this in the docs. >>> >>> Best regards, >>> Priit >>> _______________________________________________ >>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >>> >> > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > ------------------------------ Message: 4 Date: Thu, 15 Mar 2018 20:27:15 +0200 From: Priit Eek <priit.eek(a)gmail.com> To: Tom Goddard <goddard(a)sonic.net> Cc: UCSF Chimera Mailing List <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Surface picking Message-ID: <D8228774-0335-4697-A2B5-4CDF453AF5B6(a)gmail.com> Content-Type: text/plain; charset=utf-8 Tom, Drag-selecting selects the atoms and ribbons, but not the MSMS surface, even if the atoms are behind the surface. However, I can select the molmap surface with both clicking and dragging. The MSMS surface is a solid. I haven?t done anything to surface display settings to my knowledge, so I should be using the default style. Priit > On 15 Mar 2018, at 20:13, Tom Goddard <goddard(a)sonic.net> wrote: > > Hi Prit, > > It seems like a graphics driver bug, but I haven?t seen this before where only surfaces cannot be selected. Did you try drag select ? that draws a rectangle and uses a different code path and maybe it would select the surface. If you use "molmap #0 5? to make a density map surface from molecule #0 can you select the resulting surface with ctrl-click? Are you showing your surface in mesh or some other unusual style? > > Tom > > >> On Mar 15, 2018, at 11:06 AM, Priit Eek <priit.eek(a)gmail.com> wrote: >> >> Elaine and Tom, >> >> Thank you for your replies. Selecting atoms and ribbons works as it should, but ctrl-clicking on surfaces has no effect whatsoever, be it before or after splitting. I could use Sc only because I selected the whole model using the command line. Splitting does work and I get a bunch of pieces, but I have no obvious way to select the distinct surfaces. Also, I?m afraid that using visiblePatches or any other method that involves selecting all residues that define the blobs would be extremely cumbersome in my case. As I said, if I ctrl-click on an atom or a ribbon, it gets selected, is highlighted in green, and the magnifying glass icon turns green as well. However, if I then ctrl-click on a surface, the selection is cleared (status bar displays ?selection cleared?). >> >> The graphics driver incompatibility actually seems a likely culprit. I think the previous time I used this feature, I was still on my old laptop. I am currently running Chimera on a 13-inch Early 2015 MacBook Pro (MacBookPro12,1). It has a built-in Intel Iris Graphics 6100 chipset. Could there be an easy hack/workaround on my side or a software patch? If not, then I guess I?ll go and finish that particular figure on another computer :) >> >> Cheers, >> Priit >> >> >>> On 15 Mar 2018, at 19:34, Tom Goddard <goddard(a)sonic.net> wrote: >>> >>> Hi Prit, >>> >>> I can select the split surface pieces of an MSMS surface with ctrl-click using Chimera 1.12. Does ctrl-click work to select atoms, or the original unsplit surface? If not then it is probably a graphics driver problem, since some graphics capabilities are needed to know what object is under the mouse. Another possible graphics driver problem is the green outline is not shown ? but if you select something the magnifying glass icon in the lower right corner of the main Chimera window (select inspector) should turn green. >>> >>> Tom >>> >>> >>>> On Mar 15, 2018, at 4:47 AM, Priit Eek <priit.eek(a)gmail.com> wrote: >>>> >>>> Hi, >>>> >>>> I am trying to visualize some specific inner cavities in a structure. I can display the MSMS surface and split it into pieces (accelerator Sc), but then I need to select the extra surfaces to hide/delete them (starting with the main outer surface). For some reason surface picking with mouse (Ctrl + left click) doesn?t work. I checked the surface attributes and ?selectable with mouse? was true. >>>> >>>> I recall that this used to work some years ago, but not anymore. I am using the latest daily build (v1.13 build 41684) on macOS v10.12.6. Is this a bug or have some settings changed? I couldn?t find anything referring to this in the docs. >>>> >>>> Best regards, >>>> Priit >>>> _______________________________________________ >>>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >>>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >>>> >>> >> >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >> > ------------------------------ Message: 5 Date: Thu, 15 Mar 2018 11:41:04 -0700 From: Tom Goddard <goddard(a)sonic.net> To: Priit Eek <priit.eek(a)gmail.com> Cc: UCSF Chimera Mailing List <chimera-users(a)cgl.ucsf.edu> Subject: Re: [Chimera-users] Surface picking Message-ID: <5AB9B1A1-5920-4EF9-B2FD-EC66931D9670(a)sonic.net> Content-Type: text/plain; charset=utf-8 Hi Priit, That is especially weird that MSMS surfaces cannot be selected by ctrl-click while the molmap surface can be selected. The problem is either your machine?s graphics driver or one other idea it could somehow be some setting in your preferences file. You might try quiting Chimera, renaming your Chimera preferences file ~/.chimera/preferences so Chimera does not find it, and restarting and see if that helps. Tom > On Mar 15, 2018, at 11:27 AM, Priit Eek <priit.eek(a)gmail.com> wrote: > > Tom, > > Drag-selecting selects the atoms and ribbons, but not the MSMS surface, even if the atoms are behind the surface. However, I can select the molmap surface with both clicking and dragging. The MSMS surface is a solid. I haven?t done anything to surface display settings to my knowledge, so I should be using the default style. > > Priit > > >> On 15 Mar 2018, at 20:13, Tom Goddard <goddard(a)sonic.net> wrote: >> >> Hi Prit, >> >> It seems like a graphics driver bug, but I haven?t seen this before where only surfaces cannot be selected. Did you try drag select ? that draws a rectangle and uses a different code path and maybe it would select the surface. If you use "molmap #0 5? to make a density map surface from molecule #0 can you select the resulting surface with ctrl-click? Are you showing your surface in mesh or some other unusual style? >> >> Tom >> >> >>> On Mar 15, 2018, at 11:06 AM, Priit Eek <priit.eek(a)gmail.com> wrote: >>> >>> Elaine and Tom, >>> >>> Thank you for your replies. Selecting atoms and ribbons works as it should, but ctrl-clicking on surfaces has no effect whatsoever, be it before or after splitting. I could use Sc only because I selected the whole model using the command line. Splitting does work and I get a bunch of pieces, but I have no obvious way to select the distinct surfaces. Also, I?m afraid that using visiblePatches or any other method that involves selecting all residues that define the blobs would be extremely cumbersome in my case. As I said, if I ctrl-click on an atom or a ribbon, it gets selected, is highlighted in green, and the magnifying glass icon turns green as well. However, if I then ctrl-click on a surface, the selection is cleared (status bar displays ?selection cleared?). >>> >>> The graphics driver incompatibility actually seems a likely culprit. I think the previous time I used this feature, I was still on my old laptop. I am currently running Chimera on a 13-inch Early 2015 MacBook Pro (MacBookPro12,1). It has a built-in Intel Iris Graphics 6100 chipset. Could there be an easy hack/workaround on my side or a software patch? If not, then I guess I?ll go and finish that particular figure on another computer :) >>> >>> Cheers, >>> Priit >>> >>> >>>> On 15 Mar 2018, at 19:34, Tom Goddard <goddard(a)sonic.net> wrote: >>>> >>>> Hi Prit, >>>> >>>> I can select the split surface pieces of an MSMS surface with ctrl-click using Chimera 1.12. Does ctrl-click work to select atoms, or the original unsplit surface? If not then it is probably a graphics driver problem, since some graphics capabilities are needed to know what object is under the mouse. Another possible graphics driver problem is the green outline is not shown ? but if you select something the magnifying glass icon in the lower right corner of the main Chimera window (select inspector) should turn green. >>>> >>>> Tom >>>> >>>> >>>>> On Mar 15, 2018, at 4:47 AM, Priit Eek <priit.eek(a)gmail.com> wrote: >>>>> >>>>> Hi, >>>>> >>>>> I am trying to visualize some specific inner cavities in a structure. I can display the MSMS surface and split it into pieces (accelerator Sc), but then I need to select the extra surfaces to hide/delete them (starting with the main outer surface). For some reason surface picking with mouse (Ctrl + left click) doesn?t work. I checked the surface attributes and ?selectable with mouse? was true. >>>>> >>>>> I recall that this used to work some years ago, but not anymore. I am using the latest daily build (v1.13 build 41684) on macOS v10.12.6. Is this a bug or have some settings changed? I couldn?t find anything referring to this in the docs. >>>>> >>>>> Best regards, >>>>> Priit >>>>> _______________________________________________ >>>>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >>>>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >>>>> >>>> >>> >>> >>> _______________________________________________ >>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >>> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >>> >> > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > ------------------------------ Subject: Digest Footer _______________________________________________ Chimera-users mailing list Chimera-users(a)cgl.ucsf.edu Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users ------------------------------ End of Chimera-users Digest, Vol 179, Issue 6 *********************************************

2 5

defining attribute from python
by Wood Ortiz, Francisca (NIH/NEI) [F] 27 Mar '18

27 Mar '18

Hello, I am a post-bac fellow at the NEI/NIH working with protein modeling. We are hoping to automate a procedure which requires the protein structure to be colored using an attribute file and exported as an .html and .py session. We would like this to be completed from the command line without the need to open the Chimera graphics window. Could this be done? Thank you for your help. Best, Francisca Wood Ortiz Postbaccalaureate Fellow, Ophthalmic Genetics and Visual Function Branch, NIH/NEI

2 1

Chimera Help Desk: Missing Output file
by Arturo Estolano Cobián 26 Mar '18

26 Mar '18

Dear Chimera Help Desk, I have a problem while running molecular docking on Chimera. After running Tools --> Surface/Binding Analysis --> AutoDock Vina, I do not get the results from the docking analysis. I get the regular *name*.receptor.pdb , *name*.receptor.pdbqt , *name*.ligand.pdb , *name*.ligand.pdbqt and *name*.conf files, but the *name* file (the docking results) does not generate. In the Reply Log I found this, which I assume is involved in the problem: standard error ----- Unable to initialize environment because of error: cannot register event client. Only 99 event clients are allowed in the system Exiting. ----- Traceback (most recent call last): File "C:\Program Files (x86)\Chimera 1.11.2\share\chimera\tasks.py", line 179, in runStatusCB task.statusCBList[0]() File "C:\Program Files (x86)\Chimera 1.11.2\share\WebServices\appWebService.py", line 171, in statusCB self.finishCB(self.backend, fileMap) File "C:\Program Files (x86)\Chimera 1.11.2\share\vina\ws.py", line 179, in _wsFinish raise NonChimeraError("No data file returned from " NonChimeraError: No data file returned from AutoDock Vina web service And I can't find how to solve this and get the results from the docking experiments I'm doing. Can you please help me solve this problem? Thank you in advance for your attention. Arturo Estolano Cobián <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campai…> Libre de virus. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campai…> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

2 2

vina error
by Sofia Vasilakaki 25 Mar '18

25 Mar '18

Dear Chimera developers, I am trying to run vina 1.1.2 on opal server and I am getting the following error: Unable to initialize environment because of error: cannot register event client. Only 99 event clients are allowed in the system Exiting Any suggestions? Thank you, Sofia

1 0

Custom Preset Folder not detecting any scripts
by Eiros Zamora, Juan 22 Mar '18

22 Mar '18

Hello everyone, >From what I’ve gathered, I can save custom presets in a text file with Chimera commands, directly as I would type them in the Command console. So for example my custom preset file is simple, for testing purposes: ribbon protein color white protein repr sphere :CAL disp :CAL I’ve saved the file with a .com extension (as specified here http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/preferences.html#Presets) and then indicated the directory it’s in by Clicking on Presets > Add Custom Presets … (after selecting it, I press the Save button). >From here, I’m a bit lost. I think the file is not detected as I get no new options under the Presets tab, nor does the command `preset list c` give any output in the Reply log. Also closing and opening Chimera again does not help (although the custom preset folder is remembered if I try the previous steps). What am I doing wrong? Best regards, Juan

2 2

FW: Question about 3D visualization by chimera
by Williams, Joanne 21 Mar '18

21 Mar '18

From: "Ahmet Cenk ANDAC, ISU" <acandac(a)istinye.edu.tr> Date: Monday, March 19, 2018 at 5:28 PM To: "chimera(a)cgl.ucsf.edu" <chimera(a)cgl.ucsf.edu> Subject: Question about 3D visualization by chimera Hi! I was wondering if it would be possible to view 3D projections of molecules in chimera using polarized glasses? If not, would the Chimera team consider adding such feature in the next release of chimera? Thanks,, Cenk Andac, M.S., M.S., Ph.D., Head, Chair Asst. Professor of Medicinal Chemistry Head of Pharmaceutical Sciences Division Chair of Medicinal Chemistry Department School of Pharmacy, Istinye University, Zeytinburnu-Istanbul, TURKIYE http://eczacilik.istinye.edu.tr/akademik-kadro/ahmet-cenk-andac.shtml Cell: +90-(536)-4813012 E-Mail: cenk_andac(a)yahoo.com

4 4

Autodock Vina outputs
by Elaine Meng 20 Mar '18

20 Mar '18

Hi Simon, The various output files are described in Chimera’s Autodock Vina documentation. As also mentioned in that page, when the docking results are returned they get opened up automatically: i.e. you do not have to explicitly open any files. <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/vina/vina.html> That link is the copy on our website, but you should see basically the same page if you just click the Help button on the Autodock Vina dialog. If no results appeared automatically, the possibilities include: - job is still running - job failed for some reason, check Reply Log - job finished but zero results possible given the input structures/parameters I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco >> >> From: simon chapman <rowanlodge19(a)gmail.com> >> Subject: Re: [Chimera-users] substituting atoms >> Date: March 20, 2018 at 4:31:04 AM PDT >> To: Eric Pettersen <pett(a)cgl.ucsf.edu> >> >> Many thanks Elaine and Eric, much obliged. Sorry if I got the protocol wrong! >> >> 5 files appear on my desktop after a docking run. One is the conf fie, the others are PDB or PDBQT files for ligand and receptor. >> >> I'll keep battling, but perhaps cc.ing your colleagues will help. I'llet you know if the puzzle is resolved. >> >> Simon >> >> On 19 March 2018 at 17:26, Eric Pettersen <pett(a)cgl.ucsf.edu> wrote: >> Hi Simon, >> You should initially send these types of questions to the chimera-users list. I’m one member of a programming team and therefore not the expert on all aspects of Chimera — AutoDock Vina being one of the ones I’m not an expert on. I have cc’ed the team members who are the AutoDock Vina experts on this mail and one of them should be able to help out… >> >> —Eric >> >>> On Mar 19, 2018, at 8:17 AM, simon chapman <rowanlodge19(a)gmail.com> wrote: >>> >>> OK, me again....the Irish troublemaker. >>> >>> I've been tinkering with the AutoDock Vina facility in Chimera Tools. All goes well until a pop-up asks me to specify a file type to open the resulting configuration file. >>> >>> I have no idea what those abbreviations mean. I tried a few, but error messages appear every time. >>> >>> Any thoughts? More beers if you can help. >>> >>> Best wishes Simon >> >> <vina 1.PNG> >> <vina 2.PNG> >> >

1 0

Save Image problem
by James Boyd 19 Mar '18

19 Mar '18

Hi, I am a new Chimera user although I have used other molecular graphics programs from time to time. I like the CHimera feel and the menus are pretty easy to navigate. I am trying to save on screen images as .jpg files. I keep getting an error message that says that the file doesn't exist ( e.g. C:\Users\james\desktop\protein\protein.jpg does not exist.) When I look in the folder an image file by that name has been created but it has no image in it. (see NADPH2 for an example). I was able to get an image saved correctly one time (NADPH.jpg) but not again so things appear to be working, it's just that I am doing something wrong. Any suggestions? Thanks, Jim James G Boyd, PhD HealthTell, Inc. 145 S 79th St Chandler, AZ 85226 james.boyd(a)healthtell.com (cell) 860-941-9566 (off) 925-215-5615 (x1001)

2 1

Metal Geometry
by Pascal Auffinger 16 Mar '18

16 Mar '18

Dear All, Metal Geometry is a great tool. However, it can be tedious to use it when the list of metals is long like in some ribosomes where sometimes over 200 of them are found. Is there a quick way to move from a given metal to the next one without using the pulldown menu ? Thanks a lot, Pascal ----- Pascal Auffinger IBMC/CNRS 15 rue René Descartes 67084 Strasbourg Cedex p.auffinger(a)ibmc-cnrs.unistra.fr <mailto:p.auffinger@ibmc-cnrs.unistra.fr> -----

2 1

Topology file creation
by Sankaran SV . 16 Mar '18

16 Mar '18

Hi users, Currently Iam working on protein glycosylation. Can anyone could give me a reference for topology file creation for running the simulation of glycosylated protein. -- Sankaran.s.v bbin

2 1