- Chimera-users - RBVI Mailing Lists

editing session file
by Olivier Bignucolo 02 Mar '21

02 Mar '21

Dear Chimera-users, I am new to Chimera. I saved a session.py file that manages the appearance of, say, folder1/proteinA.pdb. I would like to apply exactly the same formats, colors, etc... to proteinB.pdb located in folder2. I edited session.py but was unable to find out how to do it. It seems that the python script does not contain any line like: "open("filename","r") or anything similar. How can I reuse session.py for a new pdb file? Thanks Olivier

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Hydrophobicity extensions
by Sam Hopgood 26 Feb '21

26 Feb '21

Hello, I'm currently studying at Imperial to complete my final year project for my MSci in Chemistry, but due to remote working I have to take on more of a computational project rather than something lab based and I'm not too experienced in the area and neither is my group. I have been told to use chimera to model the hydrophobic surface of proteins and determine a value for the surface hydrophobicity that can be later linked to data collected from HIC studies. I've been told to use chimera to model this but even basic visualisation of the hydrophobic surface does not work for proteins as large as rubisco. I know this is a big ask and an open ended question but are you aware of any extensions available to use to mitigate this issue? Or are you aware of any techniques I could use utilising the software to calculate an actual value for the surface hydrophobicity? I hope you are all keeping safe and well, and thank you for any insight! Best, Sam

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Re: [Chimera-users] Chimera-users Digest, Vol 214, Issue 8
by Khurram Shahzad 26 Feb '21

26 Feb '21

My username and password incorrect plese help me On Thu, Feb 25, 2021, 7:11 PM <chimera-users-request(a)cgl.ucsf.edu> wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > https://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: (no subject) (Thomas Cheatham) > 2. MD analysis of ion position (Elaine Meng) > 3. Re: Chimera Visualization Tool (Ela Ka) > 4. Chimera help submission (David Leeming) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 24 Feb 2021 21:06:55 +0000 > From: Thomas Cheatham <tec3(a)utah.edu> > To: K Jan <10dunajkr(a)gmail.com>, "chimera-users(a)cgl.ucsf.edu" > <chimera-users(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] (no subject) > Message-ID: <6bbb12c3268847adbbf93577d9f4313a(a)utah.edu> > Content-Type: text/plain; charset="us-ascii" > > > The program CPPTRAJ can bin ion densities on a grid which can be > visualized with chimera... > > See: > https://www.livecomsjournal.org/article/9974-lessons-learned-in-atomistic-s… > > CPPTRAJ is available in AmberTools or via GitHub - > https://github.com/Amber-MD/ > > Also AmberHub may have a tutorial related - > https://amberhub.chpc.utah.edu/making-a-3d-histogram/ > > --tec3 > > ________________________________________ > From: Chimera-users <chimera-users-bounces(a)cgl.ucsf.edu> on behalf of K > Jan <10dunajkr(a)gmail.com> > Sent: Wednesday, February 24, 2021 1:53:36 PM > To: chimera-users(a)cgl.ucsf.edu > Subject: [Chimera-users] (no subject) > > Hello, > > I`ve just finished a simulation on DNA with K+ ions and I would like to > get images of the average ion location at different points in the > simulation. > > I was wondering how I could find the average location of K+ ions ( because > right now they`re scattered around the DNA) at different points of the > simulation.? > > Thanks > > > > ------------------------------ > > Message: 2 > Date: Wed, 24 Feb 2021 13:22:02 -0800 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > To: K Jan <10dunajkr(a)gmail.com> > Cc: "chimera-users(a)cgl.ucsf.edu" <chimera-users(a)cgl.ucsf.edu> > Subject: [Chimera-users] MD analysis of ion position > Message-ID: <870D7C13-E4ED-49DB-8AA0-5E503A94DCA9(a)cgl.ucsf.edu> > Content-Type: text/plain; charset=us-ascii > > Thanks, I agree that CPPTRAJ is a great solution for analyzing > trajectories. Looks like it can read several formats: > <https://amberhub.chpc.utah.edu/cpptraj/trajectory-file-commands/> > > Alternatively: > In Chimera, if you can view your trajectory in the MD Movie tool, you can > also use that tool to calculate and display an occupancy map. I think > that's essentially the same thing that Tom mentioned, a density map on a > grid that can be viewed as isosurfaces. > > MD Movie help, click "Occupancy Analysis" in the left hand links: > < > https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/movie/framemovie… > > > > Occupancy analysis is also covered in the last section of this Chimera > tutorial: > < > https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/tutorials/ensembles2.html… > > > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > On Feb 24, 2021, at 1:06 PM, Thomas Cheatham <tec3(a)utah.edu> wrote: > > > > > > The program CPPTRAJ can bin ion densities on a grid which can be > visualized with chimera... > > > > See: > https://www.livecomsjournal.org/article/9974-lessons-learned-in-atomistic-s… > > > > CPPTRAJ is available in AmberTools or via GitHub - > https://github.com/Amber-MD/ > > > > Also AmberHub may have a tutorial related - > https://amberhub.chpc.utah.edu/making-a-3d-histogram/ > > > > --tec3 > > > > ________________________________________ > > From: Chimera-users <chimera-users-bounces(a)cgl.ucsf.edu> on behalf of K > Jan <10dunajkr(a)gmail.com> > > Sent: Wednesday, February 24, 2021 1:53:36 PM > > To: chimera-users(a)cgl.ucsf.edu > > Subject: [Chimera-users] (no subject) > > > > Hello, > > > > I`ve just finished a simulation on DNA with K+ ions and I would like to > get images of the average ion location at different points in the > simulation. > > > > I was wondering how I could find the average location of K+ ions ( > because right now they`re scattered around the DNA) at different points of > the simulation.? > > > > Thanks > > > > > > > ------------------------------ > > Message: 3 > Date: Wed, 24 Feb 2021 22:18:45 +0330 > From: Ela Ka <e.kashani.a(a)gmail.com> > To: Chimera User Help <chimera-users(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Chimera Visualization Tool > Message-ID: > < > CAFiNxG3Ca3WthCUCR3Oad2bt+i6mmMSTsCAkOTvG3oez7s1dzQ(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Elaine, > > Thank you very much. I appreciate your consideration. Sure, we'll take care > of the credit and other considerations. > > Best Regards > Elaheh Kashani-Amin > > On Wed, Feb 24, 2021, 10:13 PM Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > > Dear Elaheh Kashani-Amin, > > Thanks for asking. Yes, it would be acceptable to use Chimera (free > > version) to create images for your slides, providing that Chimera is > > credited for the images in these materials. > > > > However, if you were going to use Chimera interactively as part of the > > paid educational sessions, your group would need to license the software > as > > described here: > > <https://www.rbvi.ucsf.edu/chimera/commercial_license.html> > > > > Best regards, > > Elaine > > ----- > > Elaine C. Meng, Ph.D. > > UCSF Chimera(X) team > > Department of Pharmaceutical Chemistry > > University of California, San Francisco > > > > > On Feb 24, 2021, at 2:40 AM, Ela Ka <e.kashani.a(a)gmail.com> wrote: > > > > > > Dear Madam/Sir, > > > > > > We are a group of researchers who try to prepare educational contents > in > > different aspects of protein molecular modeling for the students. Access > to > > these educational content is not free. We need to prepare some pictures > of > > proteins, ligand-receptor interaction, etc. for the slides. Can we use > the > > Chimera software (free version) to prepare some pictures for the slides? > > Though, we won't use the tool, itself, for those educational sessions. > > > > > > Thank you for your consideration > > > > > > Best Regards > > > Elaheh Kashani-Amin > > > PhD, Bioscience > > > > >

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Chimera help submission
by David Leeming 25 Feb '21

25 Feb '21

Dear Chimera users, I'm attempting to write a chimera script to automate the process of calculating the relative exposure of residues as per this tutorial: https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfnorm.html The script I have is as follows: rc('surface') # defines areaSES of residues rc('defattr C:/Users/Admin/Downloads/areaSESgxg.txt log 0') # define attribute using areaSESgxg.txt for m in chimera.openModels.list(modelTypes=[chimera.Molecule]): for r in m.residues: r.relSESA = r.areaSES/ r.areaSESgxg However, when I run this script, I am receiving this error: [cid:39cc50d4-a627-494c-b0f5-411a7785a9a2] When I run the process using the UI I can successfully calculate relSESA By using the command: "surface" Then using the assign attribute function to assign areaSESgxg.txt Followed by using the calculate attribute function to calculate per residue: residue.areaSES/ residue.areaSESgxg Could you advise on any methods I could use to fix this script to produce the output I am receiving from the UI. Kind regards, David

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(no subject)
by K Jan 24 Feb '21

24 Feb '21

Hello, I`ve just finished a simulation on DNA with K+ ions and I would like to get images of the average ion location at different points in the simulation. I was wondering how I could find the average location of K+ ions ( because right now they`re scattered around the DNA) at different points of the simulation.? Thanks

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Chimera Visualization Tool
by Ela Ka 24 Feb '21

24 Feb '21

Dear Madam/Sir, We are a group of researchers who try to prepare educational contents in different aspects of protein molecular modeling for the students. Access to these educational content is not free. We need to prepare some pictures of proteins, ligand-receptor interaction, etc. for the slides. Can we use the Chimera software (free version) to prepare some pictures for the slides? Though, we won't use the tool, itself, for those educational sessions. Thank you for your consideration Best Regards Elaheh Kashani-Amin PhD, Bioscience

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No mmcif module in ChimeraX 1.0?
by Yangqi Gu 23 Feb '21

23 Feb '21

Dear Chimera Developer, I am trying to use an external python script to run some calculations. I am using ChimeraX 1.0 and the script requires the import of mmcif module but apparently it is not installed in ChimeraX 1.0? How should I install this module? I also downloaded a newer version 1.1, but it is a precompiled version. Do I need to remove ChimeraX 1.0? Because the older version was installed in /usr/bin with an executable file, but for the newer version, I assume I need to add the path for the executables? I also need to run some ISODLE refinement with my gpu, will ChimeraX configure gpu automatically? Best, Yangqi -- Yangqi Gu Graduate Student Malvankar Lab Yale University, West Campus

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volume position/placement question
by Chen Mu 23 Feb '21

23 Feb '21

Hi Dear List, I am new to Chimera and I have a question using the volume viewer: I have three volumes (reconstructions from different tomographic reconstruction algorithms) to compare. They are in the same size and structure as saved in the .mrc files. I will rotate one volume and adjust the volume viewer and view it. And I then will create an animation video by adding 'roll' in timeline. But the question is, how can I make sure that when I open the other volumes, all of them are in the same starting position/placement, in order to compare and each frame in the animation video to make it possible to compare, because they should start at exactly the same volume position/placement. How can I set up this placement of the volumes to be the same? Thanks very much in advance! Best, Chen

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On pdb structure match or align
by Smith Lee 23 Feb '21

23 Feb '21

Dear All, With chimera I open A.pdb abd B.pdb. A.pdb contains domain a and doain b, B.pdb contains domain b and domain c, which is to say, the 2 structures share a common domain b. Will you please tell me the chimera specific command to align or match the 2 structures based fully on the common domain b in each structure, without consideration of the domain a and domain c for calculation of the alignment? Best wishes, Smith

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on chimera mask
by Smith Lee 22 Feb '21

22 Feb '21

Dear All, When I use command "mask ones #0" to get the mask for #0 image and use the mask.mrc for further processing by other program, it says the mask.mrc got was not in the "cube volume" format. Will you please explain what is the "cube volume" format mrc, and is any way to convert the above mentioned 'non-cube volume" format mask.mrc to "cube volume" format mask.mrc? Best wishes, Smith

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