- Chimera-users - RBVI Mailing Lists

Load AMBER trajectory from command line?
by Rodrigo Galindo-Murillo 20 May '20

20 May '20

Hello! I wonder if there is a way to load an AMBER topology/trajectory directly from the command line without having to go to tools->Md/ensemble-> MD movie, etc... For example, in VMD you can use: vmd -parm7 topology.parm7 -netcdf trajectory.nc I am NOT implying VMD is better than Chimera :) It will be just faster to be able to quickly load trajectories from the command line to save some time. Thanks! Rodrigo.

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opening maps into an open session by clicking file in folder
by Dominique Gutierrez 19 May '20

19 May '20

Hello, I used to be able to open a map from any folder by clicking the file into an open chimera session but now it either opens in a separate chimera session or not at all. Is there a way to fix that? Best, Dominique

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Comparing 2 similar structures
by Dmitry A. Semchonok 19 May '20

19 May '20

Dear colleagues, I want to compare 2 models that have some differences: the same subunits but repositioned, missing structures, etc. Is there a tool in Chimera that can: - Make a list of structure A (all components/residues). A list of elements in Structure B. - Compare and report the missing parts in structure B compared to structure A? Maybe also the differences in distances between the same helices in structure B compared to structure A? Thank you! Sincerely, Dmitry

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Relative exposure of amino acids
by agnek54＠gmail.com 18 May '20

18 May '20

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Renumbering/reordering a session
by Dominique Gutierrez 16 May '20

16 May '20

Hello, Is there any way to renumber maps in a session so subsequent maps open together and in order instead of replacing the numbers of maps removed from the session? Best, Dominique

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Unable to install
by Nadun Chanaka Karunatilleke R Wasala Mudiyanselage Vihare 15 May '20

15 May '20

Hi, I'm trying to install Chimera to my new mac & unable to do so. There's a message appears as "chimera can't be opened because Apple cannot check it for malicious software. This software needs to be updated. Contact the developer for more information." Can anyone suggest how i proceed from my side or do the program really needs any update? Thank you Nadun Nadun Karunatilleke Ph.D Candidate Dr. James Choy's Lab Department of Biochemistry Schulich School of Medicine & Dentistry The University of Western Ontario London, Ontario, Canada N6A 5C1

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Chimera download
by Chalmers, Gordon Richard 14 May '20

14 May '20

Hi, Is there a way to simply use sudo apt-get install to get Chimera on my linux laptop? Much appreciated. Chimera may not be in the repository. Gordon Chalmers Center for Biotechnology and Interdisciplinary Studies (CBIS) Rensselaer Polytechnic Institute (RPI) Room 3235

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Clear Reply Log
by Colin K Deniston 13 May '20

13 May '20

Hello, I am running a script through chimera which is looping jobs and is attempting to pull info from the reply log after each run. I need some way to clear the reply log between iterations so it doesn't pull info from a previous run. Is there any command to do this? I've tried replyobj.clearReplyStack() but it seems to be causing strange errors. Thanks. Colin Deniston UCSD Graduate Student Chemistry and Biochemistry Department

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HELP
by 501244924 12 May '20

12 May '20

I have some problems with chimera. I would like to ask you.When I open a gro file with chimera, it always shows that it is being opened, but it just won't open.Then, after I opened the PDB file, want to use the Find Clashes/Contacts function, click to Designate button but no response, asked a lot of the others didn't get a reply.This makes me very distressed. I am looking forward to your answer to my question. Thank you!My system is WIN7.

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Re: [Chimera-users] measure rotation
by Tom Goddard 12 May '20

12 May '20

If you provide a Chimera session in a bug report it is pretty trivial for me to see what the problem is since I can look at the exact positioning matrices. Otherwise there is not enough information to help you. Tom > On May 12, 2020, at 9:41 AM, Jesse M. Hansen <jhansen6(a)uw.edu> wrote: > > hi, > > I have usually opened the PDB then "combine #1" to duplicate the PDB, then move it and fit into the map. > > I just tried your suggestion of oepning the PDB twice and moving the second copy into the adjacent position. It gives the same result. > > I've attached a screenshot this time. On the top is my current attempt with a new map and model, and on the bottom is one of my previous maps and models which failed miserably. > > I've considered the the protomers are not perfectly aligned in the helical axis, giving a super helical twist. I have seen this in the past where I end up with a slightly off-center axis, but still pretty close to the center. However in this case I used "measure distance" from several parts of the two protomers and I see they are indeed parallel and perfectly along the axis. Yet still the "measure rotation" axis is way outside the helix (bottom of attached image). > > Baffling. Is there any other suggestion for how I might measure rotation? > > thanks! > > Jesse > From: Tom Goddard <goddard(a)sonic.net> > Sent: Monday, May 11, 2020 3:46 PM > To: Jesse M. Hansen <jhansen6(a)uw.edu> > Cc: chimera-users(a)cgl.ucsf.edu BB <chimera-users(a)cgl.ucsf.edu>; Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] measure rotation > > Hi Jesse, > > It sounds like you are using "measure rotation" correctly. The only way for us to figure out your case would be for you to send us a session file. Use Chimera Help / Report a Bug... and attach a session file that has your two subunits where "measure rotation" gives a completely unreasonable result. My guess would be that "measure rotation" is working, and I am suspicious that "clone the subunit" is giving you a second subunit with a different coordinate system. You might explain how you "clone the subunit" -- is it just opening a second copy of a PDB? > > Tom > > > >> On May 11, 2020, at 2:56 PM, Jesse M. Hansen <jhansen6(a)uw.edu <mailto:jhansen6@uw.edu>> wrote: >> >> hi Elaine >> >> thanks for your response. >> >> Yes I think I am using the command correctly. Sometimes it works but other times it doesn't, so there is clearly something I am missing. It seems arbitrary why it works sometimes and not others, and then why the axis seems to be positioned near my protein or other times about 50 protein lengths away. It's baffling. >> >> But yes my protein is helical, so imagine you have actin. I load the map and the model for 1 subunit. I then clone the subunit and fit it into the adjacent position then ask what the rotation is between those two models. As I said it sometimes works, but not always. Just wondering what it is I could be doing wrong. I alway position the model in the center of the box, I try loading model or map first to see if results vary. Nothing seems to help. Why does the axis appear way off to the side in some cases? >> >> thanks again >> >> From: Elaine Meng <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> >> Sent: Monday, May 11, 2020 2:23 PM >> To: Jesse M. Hansen <jhansen6(a)uw.edu <mailto:jhansen6@uw.edu>> >> Cc: chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> <chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu>> >> Subject: Re: [Chimera-users] measure rotation >> >> Hi Jesse, >> I'm not sure, but it *might* be a misunderstanding of what this command does. >> >> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/measure.html#rotation <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/measure.html#rotation>> >> >> This command does not evaluate how to best fit or match the two models. It reports the current rotation and translation between the coordinate systems of the two models, which would be zero unless one model was moved relative to the other, either manually or with some other tool or command such as Fit in Map, match, or matchmaker. (Moving everything collectively, such as rotating or zooming to get a better view, does not change the positions of models relative to each other.) >> >> Centering just moves the view and doesn't change the coordinates of the structure. >> >> Imagine you have two copies of the protein, one before fitting and one after fitting. Is the rotation between the two really around an axis that falls inside the protein? >> >> I may have misapprehended the situation, but this command is commonly misunderstood. >> Elaine >> ----- >> Elaine C. Meng, Ph.D. >> UCSF Chimera(X) team >> Department of Pharmaceutical Chemistry >> University of California, San Francisco >> >> >> >> >> > On May 8, 2020, at 3:38 PM, Jesse M. Hansen <jhansen6(a)uw.edu <mailto:jhansen6@uw.edu>> wrote: >> > >> > hi >> > >> > I repeatedly have this issue and no idea how to fix it. I send the same files to colleague and they cannot reproduce it. We cannot figure out whether it's some minor detail I am doing, or it's my version of chimera. >> > >> > When I try "measure rotation #1 #2" the axis ends up either pretty off center or WAY far away (like 20 protein widths away). >> > >> > have tried: >> > • centering volume and resaving, fitting models into map and resaving. Opening and all looks correct. >> > • tried opening pdb first then maps, or maps first then pdb. Both seem to give different results but neither are precisely down the actual axis of my helical protein despite having centered it. >> > • adding "coordinateSystem #" to the command has no effect. The axis that appears is now as long as my box, but it's still not centered >> > >> > thanks >> > Jesse >> > _______________________________________________ >> > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >> > Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users> >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >> Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users> > <rotation.png>

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problems with animation recording
by Alice Pawlowski 12 May '20

12 May '20

Hello, I want to produce a little animation of my structure model in mp4 format. I followed the instrcution in the you tube movie ( https://www.youtube.com/watch?v=Ephu9EpgRQg ) part 1 and part 2 that were very well explained. I recorded my animation but no movie was created. There is only an empty screen when playing the mp4 file. Right after recording a windows opens with a command line instead of the produced movie as it should happen according to the video (https://www.youtube.com/watch?v=8PgbDXbEBvw) I am just a user without any experience in programming. I would appreciate any good advice how to solve the problem. It would be great to have an animation for powerpoint presentations etc Looking forward to hearing from you Kind regards Alice ----------------------- Alice Pawlowski Heinrich-Heine-Universität Düsseldorf Institut für Synthetische Mikrobiologie Gebäude 22.07, Postbox 005 Raum 00.063 Universitätsstr. 1 40225 Düsseldorf Tel.: +49 (0)211 81-10362 alice.pawlowski(a)hhu.de

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How to save a dragged pdb
by 李雄俊 12 May '20

12 May '20

Hello: I  dragged a partial thread pdb to dock a volume map with UCSF-Chemira, but when I saved the pdb, and open the new pdb and the mrc file, they are still uncouple. Please point out the mistakes in my method, thank you very much. fig 1. Yellow chain is the partial thread pdb, pink one is native pdb, grey one is the volume data. fig 2. After dragging, docked pdb and volume data   Fig 3. options of 'save pdb' After these actions, pdb and mrc are still uncouple when I reopen them in another Chemira.   

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Regarding saving a file
by Yash Bahl 11 May '20

11 May '20

Hi, I did a docking experiment from autodock and downloaded the file in chimerax format, when I open it works great and I select the model with highest delta G and visaulise it, but when I save the model as PDB, and open it in pymol only ligand is visible when I open the protein file in the same, although the ligand sits perfectly. I am not able to get a PDB file of the docked structure for ligplot analysis. Any help would be appreciated. Take care Sincerely, Yash Bahl

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Question about minimizing molecule with non-standard amino acids
by Sheng Zhang 11 May '20

11 May '20

Dear UCSF Chimera team, Good morning! I am Sheng Zhang, a graduate student from UC Irvine. First I would like to thank you for developing this useful tool, UCSF Chimera. I have a question regarding minimizing molecule with non-standard amino acids. I modified a linear peptide ligand so it's now a ring containing non-standard amino acids. When I was trying to minimize the ligand while fixing its protein partner, I kept getting error messages like "failure running ANTECHAMBER for residue UNK+THR". The unknown and threonine residues happen to be the residues that I built and modified. Now they are no longer standard/intact amino acid residues and I guess that is why Chimera doesn't like them when trying to minimize the structure. I wonder is there a way to minimize ligand with non-standard amino acid groups? Thank you so much for your time and help! Best wishes, Sheng

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measure rotation
by Jesse M. Hansen 11 May '20

11 May '20

hi I repeatedly have this issue and no idea how to fix it. I send the same files to colleague and they cannot reproduce it. We cannot figure out whether it's some minor detail I am doing, or it's my version of chimera. When I try "measure rotation #1 #2" the axis ends up either pretty off center or WAY far away (like 20 protein widths away). have tried: * centering volume and resaving, fitting models into map and resaving. Opening and all looks correct. * tried opening pdb first then maps, or maps first then pdb. Both seem to give different results but neither are precisely down the actual axis of my helical protein despite having centered it. * adding "coordinateSystem #" to the command has no effect. The axis that appears is now as long as my box, but it's still not centered thanks Jesse

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Re: [Chimera-users] How to save a pdb which moved by mouse
by Elaine Meng 11 May '20

11 May '20

On May 11, 2020, at 8:55 AM, 李雄俊 <lixiongjun(a)mail.sysu.edu.cn> wrote: > > Hello Dr Meng: > > I tried to dock a partial thread pdb file to a mrc file with UCSF-Chimera,as the tutorial recommanded，I clicked "Favorites ——> Model Panel",and inactivated mrc, and then dragged the pdb to dock the volume data. But I found that I cannot save this moved pdb, I mean, even though I save the pdb in a new file, when I open this file in Chemira, it shows that the pdb still be the original position, didn't move anywhere. If I want to change it's position, I need use "Tools/Movement/Transform Coodinates" to get a really moved pdb, but I cannot get precise displacement parameters, Could you please help me to solve this problem: How to save a dragged pdb's coordinates? Thank you very much. Hello, You can of course save a dragged PDB in its new location. Just make sure that when you save it, you save it "relative to" the map model. There is a choice for that in the File... Save PDB dialog. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/savemodel.html#pdb> The chimera-users(a)cgl.ucsf.edu address (CC'd here) is recommended for asking questions, to ensure you get an answer. 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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problems opening multiple pdb files
by Domenico Raimondo 08 May '20

08 May '20

Hi, I am using chimera on a Mac (10.15.4 verison). My problem is that every time I open a pdb file with a double click it opens it in a new window of chiemera. In this way I cannot have multiple pdb structures in a single chimera window using the double click method to open the files. Thanks. Domenico Raimondo. -- ________________________________________________________ Le informazioni contenute in questo messaggio di posta elettronica sono strettamente riservate e indirizzate esclusivamente al destinatario. Si prega di non leggere, fare copia, inoltrare a terzi o conservare tale messaggio se non si è il legittimo destinatario dello stesso. Qualora tale messaggio sia stato ricevuto per errore, si prega di restituirlo al mittente e di cancellarlo permanentemente dal proprio computer. The information contained in this e mail message is strictly confidential and intended for the use of the addressee only. If you are not the intended recipient, please do not read, copy, forward or store it on your computer. If you have received the message in error, please forward it back to the sender and delete it permanently from your computer system.

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ChimeraX on Twitter
by Tom Goddard 08 May '20

08 May '20

For ChimeraX news, tips, tricks and special features meet us on Twitter @UCSFChimeraX. https://twitter.com/UCSFChimeraX <https://twitter.com/UCSFChimeraX> Tom, Eric, Elaine, Greg, Conrad, Scooter, Tom -- the UCSF ChimeraX team.

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Question about vop maximum
by Reyhan Muhammad 08 May '20

08 May '20

Dear Chimera Users, I am new to Chimera and cryoEM. For my project, I would like to create a single map (which will be used as a mask) for six 3D classes. To achieve that, I have aligned all my six maps using Chimera 'Fit in Map' and used vop maximum (vop maximum #0,#1,#2,#3,#4,#5) to generate a new map that is supposed to 'cover' all the other maps. My question is, when I look at the vop output map (green map in the file attachment), why do we still see some densities from input maps (salmon color) outside the vop output map? I have also adjusted the contour level of all map to 0.04 (volume all step 1 level 0.04). I hope someone could help me to clarify my understanding of vop maximum. Thank you for your help. Best wishes, Reyhan <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campai…> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campai…> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.

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Conformation Search in Chimera
by Maj Krumberger 07 May '20

07 May '20

Hello, We are currently developing an educational exercise in Chimera for building different inhibitors in different proteases, using Chimera and then using AutoDock Vina for finding potential docking sites. I was wondering if there is a function in Chimera for doing a conformational search that we could do to find the lowest energy conformer before running AutoDock Vina? Thank you, Maj Krumberger Graduate Student - Nowick Group Department of Chemistry maj.krumberger(a)uci.edu University of California, Irvine 4302 Natural Sciences I Irvine, CA 92697-2025

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MD simulation
by Александр Харченко 06 May '20

06 May '20

Good afternoon, dear Chimera team! My name is Dr. Pavlo V. Zadorozhnii I am trying to simulate the molecular dynamics of a protein. Started with a simple tripeptide RGD, but I have a number of problems: 1) after starting the energy minimization, the molecular dynamics simulation starts automatically, I can't do it step by step; 2) as soon as the conugate gradient minimazation step is started, the structure of the RGD tripeptide disappears; 3) after the calculation, the structure of the tripeptide does not appear and I can not analyze the data. All graphs and charts are blank. I used Chimera version 1.14. Print Screen is in the app. Please help me with the problem I have. Sincerely, Dr. Pavlo V. Zadorozhniy. -- реклама ----------------------------------------------------------- Поторопись зарегистрировать самый короткий почтовый адрес @i.ua https://mail.i.ua/reg - и получи 1Gb для хранения писем

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Matching a small ligand to another
by Divjak Maja 05 May '20

05 May '20

Hi Elaine, Hope you're well! I'm trying to match a Lewis Y tetrasaccharide PubChem CID 71308612 to a partial Lewis Y ligand in PDB 3eyv. I'm having a whole world of trouble. I understand that you have to select at least three atoms in each molecule and they have to be the same atoms in the same order in each to do this. I've used the 'label' command to show the atom names and numbers on each molecule. I've tried shift + cntrl click to select the atoms manually and then the command 'match sel'. This gives me the error message 'At least one atom must be selected'. Not sure why this is happening. I also tried using the 'match' command, but I'm not sure what identifiers to use for the two molecules . The PubChem molecule is listed as (noID) under chains and the partial ligand in the PDB is part of chain H. So, if I want to use match #X c1, c2, c3, #Y c1, c3, c4 etc. I don't know how to identify the two molecules. Using match #noID and #H does not work. I'm using Chimera 1.13. Is it better if I convert to Chimera X please? Thanks so much and best wishes, Maja Dr Maja Divjak BAppSc(Hons), PhD, Grad Cert 3D Animation (AFTRS) Biomedical Animator Office of Cancer Research Phone +61 3 8559 5961 Email maja.divjak(a)petermac.org 305 Grattan Street Melbourne Victoria 3000 www.petermac.org Disclaimer: This email (including any attachments or links) may contain confidential and/or legally privileged information and is intended only to be read or used by the addressee. If you are not the intended addressee, any use, distribution, disclosure or copying of this email is strictly prohibited. Confidentiality and legal privilege attached to this email (including any attachments) are not waived or lost by reason of its mistaken delivery to you. If you have received this email in error, please delete it and notify us immediately by telephone or email. Peter MacCallum Cancer Centre provides no guarantee that this transmission is free of virus or that it has not been intercepted or altered and will not be liable for any delay in its receipt.

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Questions regarding UCSF Chimera
by THEVASHREE A/P RAJANDERAN 04 May '20

04 May '20

Dear Sir/Madam/Mr./Ms./Mrs./Dr. I am Thevashree Rajanderan from Sunway University, Malaysia. I had been using UCSF Chimera for months now but recently i am unable to conducts works on this software. At first i was unable to conduct AutodockVina, but now my projects keeps on freezing during the minimization process. May i know whether the server is down or is there anything new that i must download to further support the system. Thanks and regards. "All students are issued with an iMail email account. This is the official method by which Sunway will communicate with you on a range of administrative and academic matters. When corresponding with Sunway via email, you must use your iMail email account. Using the iMail email account helps to ensure your identity and validity of the communication."

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in the docking process this message appear and does not continue, opal:vina_1.1.2 unavailable what i should do
by Ahmed Tawfeek 04 May '20

04 May '20

Dear Professors and Doctors, I need the help I am trying to learn the work on chimera for the purpose of checking my compounds as organic chemist but i could not continue, because at the docking stage, the autodock vina does not work and this message appear, the message " opal:vina_1.1.2 unavailable" what is the solution Best Regards Ahmed Tawfik

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AutoDock Vina web service down!
by Don Gabo 04 May '20

04 May '20

Yesterday I tried AutoDock Vina from the Chimera Tools with a desaturase I got, I usually use the website to perform the docking, but I got an error, I opened the Reply Log and the following message appeared: "NonChimeraError: Web service appears to be down. See Reply Log for more details. *Service 'opal:vina_1.1.2' is unavailable. See Reply Log for more details.* " I visited the AutoDock Vina page from Chimera and it says: "** Web service no longer available 4/30/2020 ** The NBCR web service has been retired. Without the web service, this Chimera tool will no longer work, except for the very few people using it to run a locally installed copy of Autodock Vina." How can I do my dockings with a locally installed copy of AutoDock Vina?, Does anyone know for another website that could be linked to Chimera? Thank you!! -- M.C Gabriel Salazar Robles Estudiante de Doctorado en Biotecnología en la UPAEP Profesor de asignatura en la Universidad Politécnica Metropolitana de puebla Cel/WhatsApp: 2228 33 54 58 Email: gabrielsrbio(a)gmail.com

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