- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] Getting the analysis of the side chains that are not in the density map
by Dmitry A. Semchonok 13 Mar '20

13 Mar '20

2 1

Getting the analysis of the side chains that are not in the density map
by Dmitry Semchonok 13 Mar '20

13 Mar '20

Dear colleagues, I have a map with the fitted model inside. Some of the side chains are out for the density map. I want to have a get a file where the side chains that are not in the density map are listed. Does anyone know how to do that? Thank you! Sincerely, Dmitry

2 1

Help please
by Dr Musa Said 11 Mar '20

11 Mar '20

Dear there I am training myself in Chrimera software. The first example shows the ligand is on one side and 1HOM is on another side. Where did I g wrong, please. Please see the attachment. Regards Musa

3 4

Re: [Chimera-users] how to create a sphere in Chimera
by Elaine Meng 11 Mar '20

11 Mar '20

Hi Sc Ke, Chimera doesn't do that projection calculation; you would have to do it yourself. I think you could select all the nitrogens within the sphere and then write out their coordinates, but any other steps after that would require your own processing. You don't even need the sphere (it may just be for display purposes) since you already have an atom at the center of it to define the radius for finding nitrogens. I think you could select the nitrogens, for example, by just selecting the center atom (Ctrl-click on it, you may need to hide the sphere first if it's covering the atom), and then using a command something like: select N & sel za<8.5 ... where instead of 8.5 you would put the radius of the sphere. It means select element N and also within 8.5 angstroms of current selection, which is the center atom you selected first. You can hide the sphere by un-checking its S (Shown) checkbox in the Model Panel (show by choosing Model Panel from the Favorites menu). Then you could get the coordinates of the selected nitrogens, for example with command getcrd sel ... and then look in the Reply Log for the list of coordinates (show by choosing Reply Log from the Favorites menu). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 10, 2020, at 6:05 PM, Ke Shyue-Chu <ke(a)gms.ndhu.edu.tw> wrote: > > Hi, Elaine, > Thank you for the detailed instruction. I got the sphere. > > May I ask one more question: > How do I define an equator plane of that sphere and project all nitrogen atoms within that sphere onto the equator plane; i.e. the polar coordinates of the nitrogen atoms within a sphere are what I would like to have? > Thank you very much. > sc > > -----Original Message----- > From: Elaine Meng [mailto:meng@cgl.ucsf.edu] > Sent: Thursday, March 05, 2020 12:46 AM > To: Ke Shyue-Chu <ke(a)gms.ndhu.edu.tw> > Cc: chimera-users(a)cgl.ucsf.edu > Subject: Re: [Chimera-users] how to create a sphere in Chimera > > Hi Sc Ke, > There is more than one way. Say you have already selected the single atom. Then, > > (A) to put a marker (essentially a fake atom) at that position, command “measure center”, for example: > > measure center sel mark true radius 4.0 color pink model #8 transparency 50 #8 > > see manual for command options > <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/measure.html#center> > <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/transparency.html> > > (B) to put a spherical surface model at that position, command “shape sphere”, for example: > > shape sphere radius 8.5 center sel color orange modelid #8 transparency 60 #8 > > see command options > <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/shape.html#sphere> > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > >> On Mar 4, 2020, at 2:40 AM, Ke Shyue-Chu <ke(a)gms.ndhu.edu.tw> wrote: >> >> Hi, >> I would like to know how to create a sphere of certain radius around a selected atom, for visualization purpose. >> Thank you. >> Sc Ke >> Professor >> Department of Physics >> National Dong Hua University >> Hualien, Taiwan > > > -- > 此電子郵件已由 AVG 檢查病毒。 > http://www.avg.com > >

2 1

Change default pseudobond color?
by Oliver Clarke 10 Mar '20

10 Mar '20

Hi, Is it possible to change the default pseudobond color? The current default is yellow, which is unreadable on a white background (but fine on a black background). Orange is readable on both black and white backgrounds - would it be possible to change the default color for distances to orange? Cheers Oli

2 2

Numbers(markers) inside/on the map
by Dmitry A. Semchonok 10 Mar '20

10 Mar '20

Dear colleagues, I would like to place the numbers (markers) inside/on our map. Could you please prompt how to do that ? Thank you. Sincerely, Dmitry

2 1

Regarding Structure minimize
by Yash Bahl 08 Mar '20

08 Mar '20

To do structure minmization, what is the adequate values? Steepest descent should be changed to 75 from 100. What else? Should intervals be also changed to 25? Thanks

2 1

visualizing potential with volume data
by Christos Deligkaris 06 Mar '20

06 Mar '20

dear all, I have obtained a cube file from NWChem with the electrostatic potential around a molecule. I visualized the molecular surface using Actions->Surface->Show and then colored it using the volume data (followed instructions https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/framecontrib.html in tools->surface color (electrostatic surface coloring)) . Since I do not have my data stored in a potential file, can I still do the surface offset? The chimera tool webpage discusses why that is preferred than showing the potential on the solvent excluded surface and it seems to me that option to not be available with volume data. Also, my surface does not look like the electrostatic potential surface shown here: https://www.cgl.ucsf.edu/chimera/data/tutorials/maps08/volume-basics.html . The molecular surface we get with Action->Surface->Show seems to be constructed with greater atomic radii than the one shown in that image. I am not sure how important that is though. Is there a way to ask Chimera to visualize the electrostatic potential volume data with the same options Chimera would use if it was reading a Delphi, PBS file? Best wishes, Christos Deligkaris, PhD Assistant Professor of Physics

2 5

move labels
by Dieter Blaas 06 Mar '20

06 Mar '20

Hi, I once knew but forgot and spent hours not finding it: How do I select a label by clicking and then move it with the mouse? Thank you very much, bw Dieter ------------------------------------------------------------------------ Dieter Blaas, Max Perutz Laboratories Medical University of Vienna, Inst. Med. Biochem., Vienna Biocenter (VBC), Dr. Bohr Gasse 9/3, A-1030 Vienna, Austria, Tel: 0043 1 4277 61630, Mobile: 0043 699 1942 1659 e-mail: dieter.blaas(a)meduniwien.ac.at ------------------------------------------------------------------------

2 8

Choosing Help->Search Documentation causes seg fault
by Hua tiger 05 Mar '20

05 Mar '20

Hello, First of all thank you for your good work and assistance. Core dump trace is attached and a snippet follows. Choosing Help->Search Documentation causes seg fault. The remaining help menu items work fine. Please see below. Thank you so much. John ------------------------------------------------------------------- huatiger@huatiger:debug$ coredumpctl debug PID: 23503 (python2.7) UID: 1000 (huatiger) GID: 1000 (huatiger) Signal: 11 (SEGV) Timestamp: Sat 2020-02-29 14:35:13 EST (1min 8s ago) Command Line: /opt/UCSF/Chimera64-1.14/bin/python2.7 /opt/UCSF/Chimera64-1.14/share/__main__.py --debug Executable: /opt/UCSF/Chimera64-1.14/bin/python2.7 ... Core was generated by `/opt/UCSF/Chimera64-1.14/bin/python2.7 /opt/UCSF/Chimera64-1.14/share/__main__.'. Program terminated with signal SIGSEGV, Segmentation fault. #0 0x00007fe3a31c51f8 in uncompress2 () from /lib/x86_64-linux-gnu/libz.so.1 ---------------------------------------------------------------------------------------- huatiger@huatiger:Downloads$ cat /etc/os-release NAME="Ubuntu" VERSION="19.10 (Eoan Ermine)" ID=ubuntu ID_LIKE=debian PRETTY_NAME="Ubuntu 19.10" VERSION_ID="19.10" HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL=" https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" VERSION_CODENAME=eoan UBUNTU_CODENAME=eoan huatiger@huatiger:Downloads$ uname -a Linux huatiger 5.3.0-40-generic #32-Ubu

2 1

LINK record not honoured in Chimera?
by Kate Kim 04 Mar '20

04 Mar '20

Hello, I would like to visualize a thioester bond between a CYS residue of my protein and a carbonyl carbon of ligand (DCR) in my model. I have a LINK record for the DCR-CYS thioester bond created from Jligand and inserted in the PDB right before the CRYST1 line. However, when I open this PDB in Chimera, the thioester linkage is not drawn. The distance between the C1 of DCR and SG of CYS is 1.79 angstrom. Does Chimera need something else other than the LINK record in the PDB to display the bond? Thank you, Kate

4 4

desktop hardware
by joe viterbo 04 Mar '20

04 Mar '20

Hi everyone, I am about to purchase a PC desktop computer to run Chimera. Regarding the hardware, should I focus more on CPU speed & cores or should I focus more on a powerful GPU? Or should I try to find both? Thanks for your time! Best, Joe

2 2

how to create a sphere in Chimera
by Ke Shyue-Chu 04 Mar '20

04 Mar '20

Hi, I would like to know how to create a sphere of certain radius around a selected atom, for visualization purpose. Thank you. Sc Ke Professor Department of Physics National Dong Hua University Hualien, Taiwan

2 1

Auto-Stereo 3D
by Engelhardt, Peter 28 Feb '20

28 Feb '20

Dear Chimera developers, We are most interested of always using stereo in Chimera. Lately there have been presented Auto-Stereo 3D displays: https://www.tri-evolution.com/en/auto-stereo-3d/ Auto-Stereo 3D - TRI Evolution – 3D without glasses<https://www.tri-evolution.com/en/auto-stereo-3d/> We unfold digital vision. We unfold your product and video data in “GLASSES-FREE 3D”. We offer numerous services and solutions for perfect handling of the latest auto stereo 3D technology. We are an official Solutions Partner of 3D Global. Find out everything worth knowing about our AS3D offer in this section. AS3D Hardware AS3D Hardware More […] www.tri-evolution.com Because of this convenience in 'no need to use any stereo glasses' we wonder if Chimera is supporting Auto-stereo 3D displays, now or in near future. We thank you in advance Cheers Peter

4 4

Comparison of cryo-em maps
by Dmitry Semchonok 28 Feb '20

28 Feb '20

Dear colleagues, I have similar cryo-em maps that have also some differences. I want to compare them. Is there a tool in chimera that can compare the cryo-em maps? Thank you! Sincerely, Dmitry

2 1

debug
by 陈文心 27 Feb '20

27 Feb '20

When I open chimera, introduction webpages will continuously open and many interfaces pop out. Could you please help me solve the problem? Thanks a lot. 发送自 Windows 10 版邮件应用

2 1

Contour plot of intersurf surface
by Miguel Romero 27 Feb '20

27 Feb '20

Hello, I am looking for a way to generate a contour plot from the interface surface generated with the intersurf command. The idea is to have a 2D representation of the interface. I would really appreciate any suggestion. Thanks in advance, Miguel

2 4

Ctrl-Shift-click iimpaired on MacOS Mojave
by Visvaldas K. 27 Feb '20

27 Feb '20

Dear Chimera Users, recently I noticed a bug (?): I am not able to multiple select atoms using Ctrl-Shift-click easily, as I was able before (I am not sure when the problem started). If I use mouse, sometimes I am able to select two atoms after a while by going back and forth between the two atoms and keep clicking, and after some time I succeed to select, but but the required number of tries is unpredictable. However, with the touchpad, forget it, it does not work at all. Needless to say, I find this to be very annoying. I tried today's Chimera daily build, versions 14 and 13.1 with the same results. I am running MacOS Mojave. Sincerely yours, Visvaldas

2 1

How to change font size for scale bar
by Engelhardt, Peter 27 Feb '20

27 Feb '20

Hi We can’t find any options for font size in scale bar wondering if possible. Any suggestions Cheers Peter Sent from my iPhone

2 2

Unable to Install ChimeraX 1.14 on MacOS 10.15.3
by Shawn Rumrill 26 Feb '20

26 Feb '20

Hello, I recently tried installing ChimeraX 1.14 on my MacBook Pro OS 10.15.3. I receive a message that the software cannot be installed because it cannot be verified and needs to be updated. So you have any solution to this problem? Screenshot of error message attached. Best, Shawn Rumrill srr131(a)cabm.rutgers.edu<mailto:srr131@cabm.rutgers.edu> [cid:F2EDAD80-53DE-442C-B590-72AD2EE15870@ruw.rutgers.edu]

2 1

Biological assembly from the asymmetric unit and using it for MD
by David Sáez 26 Feb '20

26 Feb '20

Hi, very basic question here. I found ways to generate the tetramer biological assembly starting from the monomer asymmetric unit . (Downloading the BA directly from RCSB and alternatively using the BU function in Chimera's Model panel). The procedures are equivalent AFAIU. Now, this generated structure should be a valid starting point for molecular dynamics simulations? Does anybody have experience with that?. There are other structures showing the tetramer, but the resolution is too low. Thanks! David.

2 2

Font size in menu bar
by svle＠tiscali.it 25 Feb '20

25 Feb '20

Hi, there exists a method to increase the font size for the menu bar? Thanks in advance Saverio Con Tiscali Mobile Smart 30 4G hai minuti illimitati, 100 SMS e 30 Giga in 4G a soli 8,99€ al mese. http://tisca.li/smart30

2 1

FW: website broken?
by Cain, Cheryl A 25 Feb '20

25 Feb '20

Hello, Passing on this message to the help desk. Thanks, Cheryl Cheryl Cain Operations Coordinator Department of Pharmaceutical Chemistry UCSF ***Please note that my work hours are Tu-Wed-Th, 9am-4pm*** On 2/24/20, 7:56 AM, "Hoover, David (NIH/CIT) [E]" <hooverdm(a)hpc.nih.gov> wrote: Hi, The homepage for Chimera (https://www.cgl.ucsf.edu/chimera/) appears to be down or blocked. Is everything ok? David -- David Hoover, Ph.D. Computational Biologist High Performance Computing Services, Center for Information Technology, National Institutes of Health 12 South Dr., Rm 2N207 Bethesda, MD 20892, USA TEL: (+1) 301-435-2986 Email: hooverdm(a)hpc.nih.gov

2 1

visualizing formal charges
by Tasneem Vaid 24 Feb '20

24 Feb '20

Hi everyone, I want to see the formal charges on the ligand as well as the receptor. Is there a way to get that in Chimera? There is an option of setting charges under ‘label’, but that gives partial charges and not formal. Thanks, Tasneem

3 2

chimera exiting every time after clicking browse
by Dominique Gutierrez 24 Feb '20

24 Feb '20

Hello, I have MacOS Catalina 10.15.3. Chimera is exiting every time after clicking browse. Versions 1.13 and 1.14 are doing this. Best, Dominique

2 5