- Chimera-users - RBVI Mailing Lists

Values at Atom Positions
by jp d 01 Nov '24

01 Nov '24

hi, sorry to bother you again, is it possible to run "Values at Atom Postions" from a script where i specify map,pdb and just the output attribute file ? thanks jpd

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ccp4 map from mtz
by Vitali James 31 Oct '24

31 Oct '24

Dear Greg, I just converted my mtz file in phenix to ccp4 maps. Chimera can open the mFo-DFc.ccp4 and 2mFo-DFc.ccp4 but how to fit pdb into the map?. Somehow the map does not appear as continuous crystals as in coot. Can you please explain how to align the pdb structure wuth the map. best James

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About using Chimera(X) in articles
by Elaheh Kashani-Amin 30 Oct '24

30 Oct '24

Dear Chimera developers, We are a research and education group based in Iran and have been using Chimera(X) to teach our students about homology modeling and molecular docking. Recently, we discovered that our access to your website has been denied. Although we can access it via VPN, we would like to inquire if we can legally use Chimera(X) for academic purposes and cite it in our papers. We would greatly appreciate it if you could provide us with legal access to your products. Thank you for your time and consideration. Best regards Elaheh Kashani-Amin PhD, Molecular Medicine

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which file is the Modeller executable on linux?
by Elaine Meng 30 Oct '24

30 Oct '24

Forwarding to chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu> so that somebody who knows the answer can respond. I don't know since I'm not on linux and do not use a local installation, sorry. That is the recommended address for asking questions about Chimera. Note that we do not actively develop Chimera any more. ChimeraX is recmomended instead -- it has essentially the same capabilities to interface with Modeller (local or web service) for loop modeling and for comparative modeling. The comparative modeling tool in ChimeraX is better than in Chimera, because it allows modeling multimers whereas the Chimera tool only allows modeling a single protein chain. Here are the help pages for the two ChimeraX tools, Model Loops and Modeller Comparative: <https://www.rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> <https://www.rbvi.ucsf.edu/chimerax/docs/user/tools/modeller.html> Also, there is a different address chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu> for asking questions about ChimeraX. Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco > From: Modeller Caretaker <modeller-care(a)salilab.org> > Subject: Re: > Date: October 29, 2024 at 3:58:41 PM PDT > To: Yassin Ahmed <yassin.ahmed2200m(a)copharm.uobaghdad.edu.iq> > > On 10/29/24 8:12 AM, Yassin Ahmed wrote: >> Please l have download and installed modeller in my Linux system , >> now I want to run modeller locally by Chimera >> Please where can I find the "Modeller executable file location" and also where can I find the "custom Modeller script file location" ? ,,,, >> Because there are many files named modeller and mod in installation folder,so I am confused. Please guide me > > Hi Yassin, I'm not 100% sure what the Chimera developers mean by "Modeller executable file" so I've cc'd Elaine from the Chimera team, but assuming you're running the latest version of Modeller, they probably mean the mod10.6 script. Where that is depends on how you installed Modeller. If you used the RPM, it is /usr/bin/mod10.6. > > In most cases you would not need to change the Modeller script file, instead using that generated by Chimera, so you can leave that box blank, I think. > > Ben Webb, Modeller Caretaker

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camera view
by Vitali James 29 Oct '24

29 Oct '24

Dear chimera users, My camera window view looks like green and gray lines. I attached the image as well. Can you please suggest why it looks like this? Best J. Vitali

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Request for Example Data for Visualization
by elzaferry9＠gmail.com 28 Oct '24

28 Oct '24

The content of this message was lost. It was probably cross-posted to multiple lists and previously handled on another list.

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Request for Example Data for Visualization
by lilei 27 Oct '24

27 Oct '24

Dear Chimera Development Team, I hope this message finds you well. My name is kevin, and I am currently working on a project that involves the use of UCSF Chimera for molecular visualization. I am reaching out to inquire if you could provide me with example data, particularly the "Example_FCTM" directory that contains the chimera_load.py script and other relevant files. Having access to this data would greatly assist me in understanding and utilizing Chimera more effectively for my work. Thank you for your time and assistance. I look forward to your response. Best regards,

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split local resolution map by color
by jp d 24 Oct '24

24 Oct '24

hi, i have a local resolution map from cryosparc i would like to split it by color (resolution) it seems like Tools -> Color zone may do this ? i can display the local resolution map and it colors correctly, but when i try to split it with color zone, it say the map has no color zone. any pointers or suggestion would be appreciated. thanks jpd

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Inquiry: Covalent bond distances
by Joshua Angelo Mandanas 18 Oct '24

18 Oct '24

Greetings from the Philippines! Hi, I am Assoc. Prof Joshua Angelo, a Lead Researcher. I am currently utilizing Chimera to analyze/visualize the docked structures I processed in ClusPro. In the course of my utilization with Chimera, I came across that majority of hydrogen bonds have closer atomic interactions (e.g. 1.8 Å- 2.5 Å), as opposed to covalent bonds (I usually get atomic distances more than 2.5 or 2 Å). Note, that I based the covalent bonds based on the label from the atomic distance and nature of the residues involved (e.g. S-O, C-O). I humbly would like to know why covalent bonds in UCSF Chimera have further atomic (residue) distances between inter-models? Is it because of torsions from nearby hydrogen bonds? Or torsions from the actual docked structure? Hope for your prompt response. Thank you very much! Best regards, JOSH

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Re: [chimerax-users] Issues accessing your websites
by Elaine Meng 18 Oct '24

18 Oct '24

See previous announcement forwarded below. To the best of my knowledge, we expect the websites etc. to be available again on Oct 21. They may be available earlier than that, but not be reliable (could go back down). Elaine > From: Elaine Meng via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> > Subject: [chimerax-users] Oct 14-20 Chimera(X) website downtime > Date: October 10, 2024 at 11:38:29 AM PDT > To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu>, "chimera-users(a)cgl.ucsf.edu List" <chimera-users(a)cgl.ucsf.edu> > Reply-To: Elaine Meng <meng(a)cgl.ucsf.edu> > > Planned downtime for server maintenance: > > The Chimera and ChimeraX websites, Toolshed, web services (Blast Protein, Modeller, ...) and cgl.ucsf.edu e-mail will be unavailable starting Monday, October 14, 10 AM PDT and continuing for several days, potentially through the following weekend (October 14-20). > > Apologies for the inconvenience, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Resource for Biocomputing, Visualization, and Informatics > Department of Pharmaceutical Chemistry > University of California, San Francisco > On Oct 17, 2024, at 8:10 AM, Karp Mike (External) via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: > > Hi, > We’ve been trying to install a chimerax plugin over the last few weeks and noticed we were unable to access the webpage the application tries to open (ChimeraX Toolshed). We checked and found this wasn’t accessible from multiple internet connections. > I’ve since noticed we are also unable to access any content on https://cgl.ucsf.edu > Are you aware of an issue with your web sites? > Regards, > Mike.Legal Notice: This electronic mail and its attachments are intended solely for the person(s) to whom they are addressed and contain information which is confidential or otherwise protected from disclosure, except for the purpose for which they are intended. Dissemination, distribution, or reproduction by anyone other than the intended recipients is prohibited and may be illegal. If you are not an intended recipient, please immediately inform the sender and return the electronic mail and its attachments and destroy any copies which may be in your possession. UCB screens electronic mails for viruses but does not warrant that this electronic mail is free of any viruses. UCB accepts no liability for any damage caused by any virus transmitted by this electronic mail. (Ref: #*UG1107) [Ref-UG1107] > _______________________________________________ > ChimeraX-users mailing list -- chimerax-users(a)cgl.ucsf.edu > To unsubscribe send an email to chimerax-users-leave(a)cgl.ucsf.edu > Archives: https://mail.cgl.ucsf.edu/mailman/archives/list/chimerax-users@cgl.ucsf.edu/

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Question about Ramachandran probability assignment to attributes
by Sergio Garay 18 Oct '24

18 Oct '24

Hi everyone! I have a question regarding the use of probability assignment to attributes: for example, if I take chain A of 1ay7.pdb, open the Ramachandran plot, and ask it to assign the probabilities as an attribute, then select all residues with a probability lower than 0.01, I end up with two selected residues, one in the allowed regions for alpha helices and another in the beta sheet regions. I expected that residues outside the allowed regions or near the edges of the allowed zones would be selected, not in the center of them. Can someone explain what my mistake is? Thanks a lot! Sergio -- *Dr. Sergio Garay* *Profesor Adjunto Càtedra de Práctica Profesional de Bioquímica* *Cátedra de Bioinformática* *Facultad 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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Assistance required for Chimera software download
by Parnian Soleimani 18 Oct '24

18 Oct '24

I hope this email finds you well. I am having trouble accessing the Chimera software download site. I would greatly appreciate your guidance on how to resolve this matter. Thank you in advance for your help.

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Oct 14-20 Chimera(X) website downtime
by Elaine Meng 10 Oct '24

10 Oct '24

Planned downtime for server maintenance: The Chimera and ChimeraX websites, Toolshed, web services (Blast Protein, Modeller, ...) and cgl.ucsf.edu e-mail will be unavailable starting Monday, October 14, 10 AM PDT and continuing for several days, potentially through the following weekend (October 14-20). Apologies for the inconvenience, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco

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Center and Orient
by Hernando J Sosa 09 Oct '24

09 Oct '24

Dear Chimera, What would be the equivalent commands to the Center and Orient buttons at the bottom of the Volume Viewer menu tab? Thanks H.

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How will hydrogen bonds be highlighted in the final rendering
by 姜恩誉 09 Oct '24

09 Oct '24

Hello, when chimera software was used to analyze the interaction between small molecular ligands and proteins, the hydrogen bond width was set to 24, but the hydrogen bond in the rendered picture was very thin and difficult to distinguish. How can I solve this problem？ Looking forward to your reply 姜恩誉 2023111025(a)stu.njau.edu.cn

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Request for authorization to use Chimera software
by Stany Tsom 03 Oct '24

03 Oct '24

Dear UCSF Chimera software Coordinator, I am Tsomene Stany Lionel, I have a master's degree in Organic Chemistry obtained at the University of Yaoundé 1, a well known University around central Africa, my studies was focused in isolation, synthesis, characterizations, in vitro and in silico studies, I have worked under the direction of Dr. Messi Angelique Nicolas. Since 2020, during the pandemic there is an increase demand in computerized aided research of bioactive compounds. At the same time, it helps us focus on specific bioactive compounds showing better results. At Yaoundé 1 University, there is a large need in learning and usage of your software for in silico purposes, that is for molecular docking studies, with your permission we will like to organize a series workshops at the University to help masters students, Ph D students and also Professors for the better understanding of molecular docking and help then have better results for their research purposes. We will like at the end of each workshop deliver a certificate for this software learning. Software coordinator, we will really be glad if you accept directing, giving us permission for this use of your software for these workshop Organization and while not coordinating this future. At the end we will with your permission co sign the certificates we will deliver to the participants. References Dr. Messi Angelique Nicolas, Senior Lecturer at University of Yaoundé 1 messiangeliquenicolas(a)gmail.com Dr. Ngomo Orleane , Senior Lecturer at University of Yaoundé 1 orleansn(a)yahoo.fr All the details of my informations are in the attachment -CV/resume - Masters degree (masters 2 and 1 transcripts) -Bachelors degree While waiting for an answer from you UCSF Chimera Software coordinator, receive my distinct greetings. Sincerely Tsomene stany

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Software copyright consulting
by 姜恩誉 27 Sep '24

27 Sep '24

Hello, is the application of your Chimera X software for paper publication a non-commercial use？ Looking forward to your reply。 Thank you 姜恩誉 2023111025(a)stu.njau.edu.cn

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Gaff type for Mn2+ to run antechamber
by Medhanjali Dasgupta 25 Sep '24

25 Sep '24

Dear all, I am trying to generate the electrostatic surface for a protein that contains Mn in the 2+ state in its active site. I've tried to go about it in two ways but keep getting stuck. 1. If I use chimera or Pymol to use the PDB2PQR-APBS plug in, it cannot find GAFF type for Mn2+ so it cannot run anyechamber to allocate the atomic charge to Mn2+. Am i missing an update? Is there any way to get around this? Can I run antechamber myself to recognise my ion of interest, and then determine the charge, input it into the .pqr file and run APBS? 2. I have used the online server hosted at poissonboltzmann.org to run pdb2pqr and apps but run into the problem of not knowing what the atomic charge is for Mn2+. Any help would be appreciated. Thanks!!! Medhanjali

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question about non-standard amino acids
by Jessie Jaynes 23 Sep '24

23 Sep '24

Hi Folks, I have a short peptide (O=ornithine) FEFOGGOFEF Is it possible to construct this peptide in Chimera? Thank you, Jesse

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Generating a single electrostatic potential surface for a protein + ligand complex
by jadeshi88＠gmail.com 22 Sep '24

22 Sep '24

Hi, New user to ChimeraX here, would really appreciate some help! I'm trying to generate an electrostatic potential surface for a protein-ligand complex. Currently, I am using the surface/coulombic, and surface ligand/coulombic ligand commands to generate surfaces separately for the protein and ligand, and then exporting to an .obj file. However, by doing so I'm left with two separate surface meshes, and what I really want is a single surface that encapsulates both entities. Is it possible to do this? Thanks in advance!

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MD on Chimera
by Manon Bulliard 20 Sep '24

20 Sep '24

Good afternoon, I was using chimera to do molecular dynamic simulation. I had to download Chimera on my new computer and now have the 1.18 version. It seems this feature is not anymore present under Tools>MD/Ensemble Analysis>molecular dynamic simulation. Do you know where I can find it to still be able to perform my modeling as previously? Thank you in advance, Manon Manon Bulliard, PhD EPFL | ISREC | Prof. Constam group SV2837 | Station 19 | CH-1015 Lausanne manon.bulliard(a)epfl.ch

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Need help to resolve the architecture
by Farida Aziz 20 Sep '24

20 Sep '24

Dear Sir/Madam, I want to install chimera (chimera-1.18-linux_x86_64.bin) on my ubuntu 24.04 LTS (apple mini mac M2) I am facing so many errors in installtion as shown below •/chimera-1.18-linux_x86_64.bin bash: •/chimera-1.18-linux_x86_64.bin: cannot execute binary file: Exec format error sudo •/chimera-1.16-linux_x86_64.bin [sudo] password for codebind:•/chimera-1.16-linux_x86_64. bin: 1: Syntax error: word unexpected (expecting ")") I used this command ''Uname -m '' to find the archetecture which is ''aarch64'' the binary file is ''x86_64''. Please help me to fix this problem, I this regards. will be very geatful. Thanking in anticipation. Rgards Dr.Farida

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Selecting chain via command line
by Ellen Shrock 19 Sep '24

19 Sep '24

Hello, I am trying to write a script that will iterate through lists of PDB IDs, the relevant antibody chain labels within those PDBs, and antigen chain labels, and annotate the contacts between the antibody and antigen using the command findclash. After opening each PDB file, I am struggling to find a way to select the antibody chains as "sel1" and the antigen chain(s) as "sel2" since the command "select" does not seem to recognize chain labels. Could you please help me find a way to accomplish my goal? Thank you, Ellen

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Python script to add hydrogens to selected carbon atoms
by Mandelli, Davide 19 Sep '24

19 Sep '24

Dear developers, I am trying to automatize a task using the chimera python interface. In the graphical user interface, I can get the result I want by performing the following actions: 1) Select a carbon atom (ctrl+left button) 2) Tools --> Structure Editing --> Build Structure 3) In the "Build Structure" window, select "Modify Structure" 4) Change selected atom to...: "Element C", "Bonds 4", "Geometry Tetrahedral" (basically the default) 5) Apply 6) Save as pdb Is it possible to create a python script to do 1-6 (repeating 1-5 for several carbon atoms identified by residue id and name)? I could then very easily prepare a bash script to apply these changes to hundreds of pdb files. I tried asking chatGPT for a quick answer, but most probably it is using python classes and methods that actually do not exist. Looking at the online documentation was also unsuccesful, but maybe you could point me to the right place. Thanks a lot! Best, Davide Dr Davide Mandelli Institute of Neuroscience and Medicine INM-9 Forschungszentrum Jülich Email: d.mandelli(a)fz-juelich.de<mailto:m.alfonso-prieto@fz-juelich.de> --------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Stefan Müller Geschaeftsfuehrung: Prof. Dr. Astrid Lambrecht (Vorsitzende), Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens --------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------

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Error when opening session file cross-platform
by Alexander Lee 18 Sep '24

18 Sep '24

Apologies, I had accidentally sent this email to the ChimeraX platform. Now reposting it to the Chimera mail platform. I created a python session file on ubuntu and tried to open it on windows. Ubuntu was using Chimera 1.18 build 42535 but windows was using 1.18 build 42531. I've tried updating chimera on windows, but it said I was on the latest version already. When I open it on ubuntu on another desktop or from where I created it, it works. My session file is ~ 1.5 GB including smoothed trajectory. What should I do? Here are the outputs after running debug on windows: Cannot execute 'gzip': no automatic decompression of .Z files initializing general preferences loading Tix initializing graphics create application loading Pmw creating main window creating menus creating toolbar creating viewer initializing OpenGL initializing preferences initializing dialogs initializing COM initializing extensions Return code: -1073741819 Press return or enter to to exit [cid:0c988132-7bb8-429c-a6c7-f91f6db3b590] [cid:55bba9bf-1168-4782-b772-4d2e36e05e97]

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