- Chimera-users - RBVI Mailing Lists

Can I import the molecule Cellulose in Chimera?
by Mazin Nasralla 18 Mar '24

18 Mar '24

Hello, I would like to open a molecule of cellulose https://en.wikipedia.org/wiki/Cellulose in Chimera. I go to Open Fetch ID and open the Pubchem option and input the id and I get this error. [cid:image001.png@01DA7784.1097E770] I can import cellobiose which is a two monomer β-Glucose. If I could import something with say 6 monomers that would be fine. Is there a way to do it? Thanks, Mazin

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APBS OpenDX file conversion to XYZ
by Scott Bembenek 05 Mar '24

05 Mar '24

Is it possible to use Chimera to convert an APBS OpenDX grid to coordinates: x,y,x, grid point value?

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volume image intensity 1 vs 0.99
by Tyler Luchko (Lists) 05 Mar '24

05 Mar '24

Hello, I’m trying to fine tune the intensity of my volume image, but there is a large discontinuity between an intensity of 0.99 and 1 that is causing me problems. Using the following script, I get volume #1 style image volume #1 colormapongpu true volume #1 level 0,1 color black level 1,.55 color white level 2,.6 color blue level 4,0.99 color orange Changing the last list to volume #1 level 0,1 color black level 1,.55 color white level 2,.6 color blue level 4,1 color orange I get The last level goes from barely visible to completely opaque. I don’t know if this is the intended behavior or not, but I would like to have a smooth transition to full intensity. Is this possible? I notice that for levels between 0 and 1, the intensity seems to work as I expected. It is only for levels greater than 1 that I notice this behavior. I am on a Mac using version 1.7.1. The MRC file is 59 MB, so I have not included it. If it helps, the visualization is trying to show the water density around methanol (not shown) relative to bulk. Black (0) is zero density, white (1) is bulk density, blue (2) is 2 times bulk density, and orange (4) is 4 time bulk density. Thank you, Tyler

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Rview in UCSF Chimera
by Richardson, Cory 04 Mar '24

04 Mar '24

Hi, I am new to chimera and would like to use 'rview' in UCSF Chimera. I have UCSF Chimera version 1.17.3 installed and would like to use 'rview' as it is not currently listed under Tools as an option to select. May you please provide guidance on how I may get UCSF Chimera to recognize and integrate 'rview'? Respectfully, Cory Richardson Sr., Systems Engineer Developing Brain Institute Diagnostic Imaging and Radiology Children’s National Hospital O: (202) 476-3866 F: (202) 476-6833 S: DevelopingBrainReserachLab [Description: cnmc_logo_sig2] “Scientists study the world as it is, engineers create the world that never has been.” Theodore von Kármán 1962 National Medal of Science Recipient Confidentiality Notice: This e-mail message, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential and privileged information. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, please contact the sender by reply e-mail and destroy all copies of the original message.

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how to select atoms without substituents?
by Sara Luz Gomez Maya 04 Mar '24

04 Mar '24

Hi all, Is there any way to select (or directly remove) atoms without substituents? The situation is that I have to cut a region of a system. So, after selecting by zone *without* including the entire residues, I save the selection and I get some single atoms that I would like to get rid of. For example, in the attached file I got H atoms, C atoms, and also C2 chains that do not have any sense even if I complete their valences by adding H. Notice that in such a way they will become H2, CH4 and CH3CH3, respectively, which are very strange molecules for my system that actually contains phospholipids, ibuprofen, and water. I would like to know if there is any automatic tool to do it, for example defining an attribute or using the command line. Any help is appreciated. Regards, Sara

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Dock problem selenium atom
by turgut şekerler 11 Feb '24

11 Feb '24

Dear Chimera Team, I hope this message finds you well. I am writing to inquire about an issue I encountered while attempting to perform docking with a selenium atom using the Dock Prep module in Chimera. My goal is docking selenium atom and my target protein. But ı always get a error message : cant prepare ligand. I have been utilizing Chimera's Dock Prep module to prepare ligands for docking with proteins, and it has been an effective tool thus far. However, I have encountered difficulties when attempting to prepare a ligand containing a selenium atom. It seems that the Dock Prep module is unable to handle the selenium atom properly, resulting in errors during ligand preparation. I have attempted to troubleshoot this issue by researching error codes and exploring potential solutions, but I have been unable to find a resolution. As such, I am reaching out to inquire if there are any specific recommendations or alternative approaches that could be used to successfully prepare a ligand containing a selenium atom for docking in Chimera. I understand that Chimera utilizes standard force field parameters for ligand preparation, but given the unique properties of selenium, it may be necessary to consider additional or specialized parameters to ensure accurate docking results. Any guidance or assistance you could provide on this matter would be greatly appreciated. I am eager to resolve this issue and continue utilizing Chimera for my docking studies. Thank you for your attention to this matter. I look forward to your response. Sincerely,

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Trouble in Creating Peptide bond
by Vignesh Nandhagopal 06 Feb '24

06 Feb '24

Dear Chimera Help Team, I want to create a peptide bond. I followed this manuscript which I have attached along with this mail. I followed the steps of the manual I have used and I have seen a slight change in build structure. Kindly help me with this I am getting an error in the unrecognized protein code. Kindly help me with the steps.

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polymer formation
by Kainaat Mahzaib 02 Feb '24

02 Feb '24

Respected sir, I've been using Chimera software for quite some time now, but I'm unable to create a hexamer from a monomer. Is there any feature available to do so? and if present can you guide me on how to do it... please attach some tutorials too if possible. I'll be grateful to you, as these will be added in my research thesis. Regards, Kainaat Mahzaib John

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polymer formation
by Kainaat Mahzaib John 02 Feb '24

02 Feb '24

Respected sir, I've been using Chimera software for quite some time now, but I'm unable to create a hexamer from a monomer. Is there any feature available to do so? and if present can you guide me on how to do it... please attach some tutorials too if possible. I'll be grateful to you, as these will be added in my research thesis. Regards, Kainaat Mahzaib John

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CHIMERA scripting
by chiarini＠takisbiotech.it 31 Jan '24

31 Jan '24

Dear Responsible, I am trying to acquaint myself with "chimera --nogui --script" mode in order to automatize some pdb processing for a pipeline. I manage to search for pdb, to open the file, to select residues and to calculate COM for the selection. On the shell, I get the COM coordinates but I would like to print or store them to write them elsewhere. So the question is how can I print the replylog from shell to a text file, under the --nogui mode? I have tried with saveReplyLog but it doesn't seem to work...Any suggestions are appreciated. This is an excerpt from what I'm writing so far: import os from chimera import runCommand as rc from chimera import replyobj from chimera import saveReplyLog #change to the folder containing the pdb files os.chdir("xxx/yyy/zzz/ABC.pdb") def find_string_with_substring(string, substring): for s in strings: if substring in s: return s return None # list_files contain only the .pdb files list_pdb_files = [fn for fn in os.listdir(".") if fn.endswith(".pdb")] # specify the characters 'HLA' you want the filenames contain HLA_characters = HLA file_pdb_HLA = fins_string_with_substring(list_pdb_files, HLA_characters) print(list_pdb_files) print(file_pdb_HLA) nome = file_pdb_HLA replyobj.status(Processing " + nome) rc ("open " + nome) rc ("select :1.232") rc("measure center sel") saveReplyLog("~/reply-log.txt") Thank you so much -- Dr. Valerio Chiarini _Senior Scientist_ Proteins & Monoclona Antibodies Department b Takis Biotech c/o Tecnopolo Via di Castel Romano, 100 00128 Rome, Italy Tel.: +39 06-50576077 Fax: +39 06-50576710 Email: chiarini(a)takisbiotech.it Web: http://www.takisbiotech.it 196/03_ _Le informazioni contenute in questa comunicazione e gli eventuali documenti allegati hanno carattere confidenziale, sono tutelate dal segreto professionale e sono ad uso esclusivo del destinatario. Nel caso questa comunicazione Vi sia pervenuta per errore, Vi informiamo che la sua diffusione e riproduzione C( contraria alla legge e preghiamo di darci prontamente avviso e di cancellare quanto ricevuto. __Grazie._ _This e-mail message and any files transmitted with it are subject to attorney-client privilege and contain confidential information intended only for the person(s) to whom it is addressed. If you are not the intended recipient, you are hereby notified that any use or distribution of this e-mail is strictly prohibited: please notify the sender and delete the original message. __Thank you._

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