- ChimeraX-users - RBVI Mailing Lists

Question about libLLVM
by Zhe Wang 07 Jul '21

07 Jul '21

Hi, We were trying to install ChimerX 1.2 on our Centos 8 system. It seems like ChimeraX 1.2 asks for libLLVM with version 10 which is not a default package that built in the rpm. The default one for CentOS 8 is version 9. Centos 7 does not provide and not available in EPEL either. Could ChimeraX provide the corresponding library for centos 8 and 7? Another question that I have is if the following is correct for ChimeraX 1.1: ChimeraX 1.1 is using the default libLLVM3.9-mesa.so for centos 8. And for centos 7, you have ChimeraX 1,1 using the libOSMesa.so.8.0.0 which ChimeraX provided, as I see ChimeraX 1.1 works fine one both, but not 1.2. Best, Zhe

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Using ChimeraX as a Python Library
by James Loy 06 Jul '21

06 Jul '21

Hello! Thank you for creating such an amazing piece of software! I'm trying to use portions of ChimeraX for part of a CIF file processing pipeline. In order to automate the process, I'm building a docker image that has ChimeraX installed. Ideally, we would like to use the pieces of ChimeraX we need by importing the relevant python modules. Is this possible? If so, must I build ChimeraX from source? Additionally, I have tried several times to build v1.1.1 from source and I have not been able to. I am always prompted for a password when trying to rsync the dependencies: /bin/sh -c 'rsync -a $1 .' -- plato.cgl.ucsf.edu: /usr/local/projects/chimerax/www/data/prereqs/python/Python-3.7.8.tar.xz user(a)plato.cgl.ucsf.edu's password: In order to build from source, do I need to register somewhere to get credentials? Just to be clear, this CIF file processing pipeline is for academic (UT Austin) use, not commercial. Thanks in advance! James -- James Loy, Ph. D. 614.915.9792 LinkedIn <https://www.linkedin.com/in/james-m-loy-ph-d-ba2256a/>

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Toolshed server maintenance
by Yu Low 06 Jul '21

06 Jul '21

Hi ChimeraX, I encountered a problem accessing the toolshed in ChimeraX. I have attached a picture of the error message below. Is the server currently down? When would it be back up again? Regards, Yu Shang [cid:image001.png@01D7719E.469E4D30]

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ChimeraX VR Feedback
by Gökhan Tolun 06 Jul '21

06 Jul '21

Hi, Thanks for all your hard work in getting ChimeraX going in VR and also for implementing a Meeting component. Here is some feedback after trying a VR meeting for the first time today: * Is it possible to have the same functionality of mouse-hover showing the labels, in VR? * Is it possible to add a button to the toolbar to turn labels for all residues on/off? * The VR cones do not show the correct controller layout while using a WMR controller (they still show the Vive controller layout). Is it possible to show the correct controller layout? * While using WMR controllers, the grip button is very easy to press by mistake, resetting the view. Can this be changed to a hold for X seconds behavior instead of being instantaneous? * While adding labels in VR, especially since the hover does not show the label (indicating youre at the correct place to add a label), a misplaced click removes all labels. May the removal all labels upon clicking to an empty area also changed to hold for X seconds or asking for a confirmation? Thanks, Gökhan

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"Render by attribute" tool in ChimeraX
by Francesco Musiani 06 Jul '21

06 Jul '21

Dear ChimeraX developers, I would like to use one feature from the old "render by attribute" tool present in Chimera. My aim is to adapt the atomic radius of a series of atoms according to the value written in the B-factor column of the PDB file. Then I would like to calculate the molecular surface of the resulting molecule in order to calculate the surface volume. Chimera can do the first part by using "render by attribute" tool, but unfortunately it fails in the creation of the surface of the resulting molecule. How can I achieve the same result by using ChimeraX? Thanks in advance. Francesco

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Python/Pip Inquiry - ChimeraX - Nathan Wood
by Nathan Wood 05 Jul '21

05 Jul '21

Dear ChimeraX With regards to the python and pip utilities organic to ChimeraX, is it possible to use the conda installed modules within the same script executed by ChimeraX? When running the script through ChimeraX I return an error that the module is not found. The module was installed using "pip install -e . " while in the conda environment. When I attempted this using the pip provided in ChimeraX Daily Release (22/06/2021, Generic X64 Linux) I return the error: /"/tmp/chx-develop.eKjBho/ChimeraX.app/bin/python3.8: bad interpreter: No such file or directory"/ This error can be resolved if I modify the /"#!"/ at the beginning of the pip in a text editor to the python3.8 found within ChimeraX, with pip installing correctly, but ChimeraX still returning that the module is not found. Furthermore I believe this method is not sound. Any assistance would be appreciated Very Respectfully, Nathan Wood

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Is the toolshed server down?
by tolung.bio＠gmail.com 05 Jul '21

05 Jul '21

Hi, From https://cxtoolshed.rbvi.ucsf.edu/ I am getting Service Unavailable The server is temporarily unable to service your request due to maintenance downtime or capacity problems. Please try again later. _____ Apache/2.4.6 (CentOS) Server at cxtoolshed.rbvi.ucsf.edu Port 443 Is this something on my side, or a known issue that is being resolved? Is there an alternative way for installing the tools, when this happens? Best, Gökhan

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how to change the radius of loop
by Wen-Jin Winston Wu 02 Jul '21

02 Jul '21

Hello, Does anyone know how to modify the radius of loops? I am trying to show structural difference between the three aligned proteins with the cartoon helices shown as tubes. However, when I reduced the helix radius from 2 to 1 ( "cartoon style modeh tube rad 1 sides 24"), the radius of a helix is only about twice that of a loop/coil. Also, what does the number "24" do in the "sides 24"?. I could not find the description on this on ChimeraX Any help will be appreciated. Thanks, Best wishes, Winston

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Re: [chimerax-users] Generating surfaces from a specific selection
by Eric Pettersen 01 Jul '21

01 Jul '21

Hi Diego, If there are interior voids within the structure your main surface is enclosing, there will be "bubbles" like what you're seeing, where solvent (or possibly larger things) could theoretically be contained. If you want to only create the outermost surface and not any of the interior void surfaces then add "visiblePatches 1" to your surface command, and only the single largest surface will be created. --Eric > On Jun 30, 2021, at 8:32 AM, Diego Amaya <diaamayaram(a)unal.edu.co> wrote: > > Hi Eric, > > Thanks for your fast reply. The script works but I identify a "weird behavior" in some surfaces. In some cases, you can find "isolated spheres" and if you superimpose them with the corresponding entire surface, these spheres are buried in the structure. All the pdb files have the same atom order and there are no waters, ions or other molecules. The structure is composed of two protein chains. I tried several probeRadius and gridSpacing values but the problem stays. Any suggestions ? > > Best regards, > > > > > El mar, 29 jun 2021 a las 22:58, Eric Pettersen (<pett(a)cgl.ucsf.edu <mailto:pett@cgl.ucsf.edu>>) escribió: > Hi Diego, > It's impossible to be 100% certain without knowing exactly which line it crashed in, but my strong suspicion is that the long atom spec you generate overran some limit in the atom spec or command parser and resulted in a crash. I will be investigating in more detail later, but working off that assumption I would change your script to directly select the atoms in Python rather than via a command. I'm going to assume the atoms in your PDB files are always in the same order, and that the structure is the only model open. If so, change these lines in the 'if' block: > > cur_sel = selected_atoms(session).unique_structures[0].atoms.serial_numbers > for a in cur_sel: > list_atoms.append('@@serial_number='+str(a)) > sel_atoms = ' | '.join(list_atoms) > > to: > > selected = session.models[0].atoms.selecteds > > and these lines in the 'else' block: > > rc(session, 'sel {}'.format(sel_atoms)) > rc(session, 'surface {} enclose #1'.format(sel_atoms)) > to: > > session.models[0].atoms.selecteds = selected > rc(session, 'surface sel enclose #1') > --Eric > > Eric Pettersen > UCSF Computer Graphics Lab > > >> On Jun 29, 2021, at 10:00 AM, Diego Amaya via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >> >> Hello, >> >> I have a pdb trajectory of 50 frames (in separated pdb files). I want to generate only the solvent accessible surface around amino acid 31 within a radius of 15 A. I want to use the same set of atoms when generating each surface with respect to the first frame of the trajectory. I'm using the python script here below but it doesn't work, I get a segmentation error in the else block. It works if I use "rc(session, 'surface zone #1.1 nearAtoms :{} distance {}'.format(resid, radius))" in the else block but in that way I don't use exactly the same atoms each time. Any suggestions? >> >> Thanks in advance. >> >> Here the code : >> >> ########################################################### >> from chimerax.core.commands import run as rc >> >> def get_surfaces(resid, radius): >> from chimerax.core.commands import run as rc >> from chimerax.atomic import selected_atoms >> >> with open('list_pdbs.txt', 'r') as list_pdbs: >> flag = 0 >> for pdb_file in list_pdbs: >> if flag == 0: >> list_atoms = [] >> rc(session, 'open ' + pdb_file.strip()) >> rc(session, 'sel :{} @<{}'.format(resid, radius)) >> cur_sel = selected_atoms(session).unique_structures[0].atoms.serial_numbers >> for a in cur_sel: >> list_atoms.append('@@serial_number='+str(a)) >> sel_atoms = ' | '.join(list_atoms) >> rc(session, 'surface #1 enclose #1') >> rc(session, 'surface zone #1.1 nearAtoms :{} distance {}'.format(resid, radius)) >> rc(session, '~ribbon') >> rc(session, '~disp') >> rc(session, "save {}_resid_{}_radius_{}.stl format stl".format(pdb_file.strip()[:-4], resid, radius)) >> rc(session, 'surface close') >> rc(session, '~sel') >> rc(session, "close all") >> flag = 1 >> else: >> rc(session, 'open ' + pdb_file.strip()) >> rc(session, 'sel {}'.format(sel_atoms)) >> rc(session, 'surface {} enclose #1'.format(sel_atoms)) >> rc(session, '~ribbon') >> rc(session, '~disp') >> rc(session, "save {}_resid_{}_radius_{}.stl format stl".format(pdb_file.strip()[:-4], resid, radius)) >> rc(session, '~sel') >> rc(session, 'surface close') >> rc(session, "close all") >> >> resid = 31 >> radius = 15 >> >> get_surfaces(resid, radius) >> rc(session, "quit") >> ############################################################# >> >> >> -- >> Diego A. Amaya Ramírez >> >> Aviso legal: El contenido de este mensaje y los archivos adjuntos son confidenciales y de uso exclusivo de la Universidad Nacional de Colombia. Se encuentran dirigidos sólo para el uso del destinatario al cual van enviados. La reproducción, lectura y/o copia se encuentran prohibidas a cualquier persona diferente a este y puede ser ilegal. Si usted lo ha recibido por error, infórmenos y elimínelo de su correo. Los Datos Personales serán tratados conforme a la Ley 1581 de 2012 y a nuestra Política de Datos Personales que podrá consultar en la página web www.unal.edu.co <http://www.unal.edu.co/>. Las opiniones, informaciones, conclusiones y cualquier otro tipo de dato contenido en este correo electrónico, no relacionados con la actividad de la Universidad Nacional de Colombia, se entenderá como personales y de ninguna manera son avaladas por la Universidad. >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> > > > > -- > Diego A. Amaya Ramírez > > Aviso legal: El contenido de este mensaje y los archivos adjuntos son confidenciales y de uso exclusivo de la Universidad Nacional de Colombia. Se encuentran dirigidos sólo para el uso del destinatario al cual van enviados. La reproducción, lectura y/o copia se encuentran prohibidas a cualquier persona diferente a este y puede ser ilegal. Si usted lo ha recibido por error, infórmenos y elimínelo de su correo. Los Datos Personales serán tratados conforme a la Ley 1581 de 2012 y a nuestra Política de Datos Personales que podrá consultar en la página web www.unal.edu.co <http://www.unal.edu.co/>. Las opiniones, informaciones, conclusiones y cualquier otro tipo de dato contenido en este correo electrónico, no relacionados con la actividad de la Universidad Nacional de Colombia, se entenderá como personales y de ninguna manera son avaladas por la Universidad.

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Having multiple marker files
by SHIQING LIAO 30 Jun '21

30 Jun '21

Hi! I’m trying to have multiple marker files because I would like them to have different radius and coloring distance. I figured out that I can create new marker files by “marker #5 1,1,1 radius 100”, for example. However, if I add new markers, the new marker always goes to the first marker file, instead of the selected marker file that I want. Any help is really appreciated! Best, Shiqing

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Python API Inquiry
by Nathan Wood 29 Jun '21

29 Jun '21

To Whom it May Concern, My name is Nathan Wood and I am currently a Google Summer of Code Intern with the OpenChemistry Group. Currently I am currently in the process of replacing Visualizing Molecular Dynamics (VMD) with ChimeraX as a means to visualizing computationally generated electrostatic potential diagrams. To accomplish this I am having to use the Python API in a script. However, I am having difficulties enabling the Python API. When I execute a Tutorials example found in the online developer's documentation, I receive the error: /ImportError: No module named chimerax.core.commands// / which suggests that the python modules were never installed properly. I also recieve similar errors when attempting to import the toolshed. Otherwise, the ChimeraX GUI and its shell work properly and I am unsure how to resolve the API error. I am currently using the Generic Linux 64 Bit Daily Release and can provide more information if necessary. Any assistance would be greatly appreciated ------------------------------------------------------ Very Respectfully, Nathan Wood Undergraduate Year 3, GSOC Intern University of Florida

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Fit crystal structure into mrc
by SHIQING LIAO 29 Jun '21

29 Jun '21

Hi, I am trying to build an illustration using marker/color zone. I successfully colored my mrc file. Now, I want to fit a crystal structure I downloaded from pdb into the mrc. But they apparently have different sizes. I tried voxelSize to scale up my mrc, but then all my markers don’t fit with the enlarged mrc. However, voxelSize doesn’t seem to work with the crystal structure (.pdb1) as I got an error message “no volumes specified” when I indeed wrote “volume #5 voxelSize 2”. I am wondering is there any function like voxelSize to scale down the crystal structure? Thank you!

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Generating surfaces from a specific selection
by Diego Amaya 29 Jun '21

29 Jun '21

Hello, I have a pdb trajectory of 50 frames (in separated pdb files). I want to generate only the solvent accessible surface around amino acid 31 within a radius of 15 A. I want to use the same set of atoms when generating each surface with respect to the first frame of the trajectory. I'm using the python script here below but it doesn't work, I get a segmentation error in the else block. It works if I use "*rc(session, 'surface zone #1.1 nearAtoms :{} distance {}'.format(resid, radius))*" in the else block but in that way I don't use exactly the same atoms each time. Any suggestions? Thanks in advance. Here the code : ########################################################### *from chimerax.core.commands import run as rcdef get_surfaces(resid, radius): from chimerax.core.commands import run as rc from chimerax.atomic import selected_atoms with open('list_pdbs.txt', 'r') as list_pdbs: flag = 0 for pdb_file in list_pdbs: if flag == 0: list_atoms = [] rc(session, 'open ' + pdb_file.strip()) rc(session, 'sel :{} @<{}'.format(resid, radius)) cur_sel = selected_atoms(session).unique_structures[0].atoms.serial_numbers for a in cur_sel: list_atoms.append('@@serial_number='+str(a)) sel_atoms = ' | '.join(list_atoms) rc(session, 'surface #1 enclose #1') rc(session, 'surface zone #1.1 nearAtoms :{} distance {}'.format(resid, radius)) rc(session, '~ribbon') rc(session, '~disp') rc(session, "save {}_resid_{}_radius_{}.stl format stl".format(pdb_file.strip()[:-4], resid, radius)) rc(session, 'surface close') rc(session, '~sel') rc(session, "close all") flag = 1 else: rc(session, 'open ' + pdb_file.strip()) rc(session, 'sel {}'.format(sel_atoms)) rc(session, 'surface {} enclose #1'.format(sel_atoms)) rc(session, '~ribbon') rc(session, '~disp') rc(session, "save {}_resid_{}_radius_{}.stl format stl".format(pdb_file.strip()[:-4], resid, radius)) rc(session, '~sel') rc(session, 'surface close') rc(session, "close all") resid = 31radius = 15get_surfaces(resid, radius)rc(session, "quit")* ############################################################# -- Diego A. Amaya Ramírez -- *Aviso legal:* El contenido de este mensaje y los archivos adjuntos son confidenciales y de uso exclusivo de la Universidad Nacional de Colombia. Se encuentran dirigidos sólo para el uso del destinatario al cual van enviados. La reproducción, lectura y/o copia se encuentran prohibidas a cualquier persona diferente a este y puede ser ilegal. Si usted lo ha recibido por error, infórmenos y elimínelo de su correo. Los Datos Personales serán tratados conforme a la Ley 1581 de 2012 y a nuestra Política de Datos Personales que podrá consultar en la página web www.unal.edu.co <http://www.unal.edu.co/>.* *Las opiniones, informaciones, conclusiones y cualquier otro tipo de dato contenido en este correo electrónico, no relacionados con la actividad de la Universidad Nacional de Colombia, se entenderá como personales y de ninguna manera son avaladas por la Universidad.

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Accessing Chain IDs
by Diana Lee 29 Jun '21

29 Jun '21

Hi team! I have what I hope is an easy question. I'm accessing ChimeraX commands via python script, and I need a list of the Chain IDs. I'm currently getting the number of chains using the num_chains property. I've done quite a bit of digging through documentation and can only find ways to rename, or view interfaces, but I can't seem to find any specific command to list them. I feel as though it must be so basic, no one has needed to ask. :) Thanks for your help, Diana Lee Graduate Student Luque Lab, SDSU VII

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Global Fit List and Model Seperation
by Christian Tüting 28 Jun '21

28 Jun '21

Dear ChimeraX-Team & MailingListUsers, My question is actually two different questions: I would like to perform a global fitting in ChimeraX and seperate all fitting solutions into independent models. I loaded the map (#1) and a dimeric model (#2) into ChimeraX and perform the global fitting by: fit #2 inMap #1 search 50 My map represents a homo-oligomeric model with 40+ monomers (20+ dimers), so multiple fitting solutions are probably correct solutions. This is the log of the fitting: "Found 41 fits. List window not yet implemented." which matches with my assumption. I would like to now (a) inspect all fittings, but the list window is not implemented yet. Can I access the fitting solutions via console commands? And (b) I would like to save each fitted solution as an indepent object, reconstruction the entire model in the map for furhter refinement. Again, could this be done via commands like: "fit #2 inMap #2 search 50 saveFit fittings.pdb", which results in a multi-state pdb? The "Save PDB" button is probably only available in the List windows, which is not implemented yet. Thanks in advance Best Christian

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Fwd: Problem with preset original command in Chimerax 1.2.5
by Tom Goddard 28 Jun '21

28 Jun '21

Saverio reports his problem where ChimeraX "preset original" hung was solved by updating his graphics driver. Tom > Begin forwarded message: > > From: svle(a)tiscali.it > Subject: Re: [chimerax-users] Problem with preset original command in Chimerax 1.2.5 > Date: June 26, 2021 at 1:21:04 AM PDT > To: Tom Goddard > > I have upgraded the graphics driver by a program from AMD website and now it seems that all is working fine and the graphics operations are more responsive and faster. > The picture is very nice. > I have used the Report a Bug before and after the driver upgrading to give driver version information. > > Many thanks. > Saverio > Il 25.06.2021 21:05 Tom Goddard ha scritto: > >> These commands work fine for me in ChimeraX 1.2.5 on Windows 10. It is likely a bug in your graphics driver. Updating your graphics driver might fix it. You can use ChimeraX menu entry Help / Report a Bug and then we will see what graphics card and driver you are using which may give us further ideas. >> By the way maybe you will like preset cylinders/stubs shown below. >> Tom >> >> >>> On Jun 25, 2021, at 12:34 AM, svle--- via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> wrote: >>> >>> Hi, >>> I have a problem with Chimerax 1.2.5 on windows 10. >>> In the command line I use the following: >>> >>> open 5u1c ( ok ) >>> preset riboon (ok) >>> preset original >>> >>> After the last command the application freezes and I must to kill it. >>> >>> What I can do? >>> >>> Thanks >>> >>> Saverio >>> >>> >>> >>> >>> Con Tiscali Mobile Smart 70 hai 70 GB in 4G, minuti illimitati e 100 SMS a soli 7,99€ al mese http://tisca.li/Smart70 <http://tisca.li/Smart70> >>> >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>> Manage subscription: >>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users > > > > Con Tiscali Mobile Smart 70 hai 70 GB in 4G, minuti illimitati e 100 SMS a soli 7,99€ al mese http://tisca.li/Smart70 <http://tisca.li/Smart70> >

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saving coordinates with respect to map in ChimeraX
by khaja faisal tarique 28 Jun '21

28 Jun '21

Hello everyone While doing rigid body fit we know that after placing the coordinate to its correct position we can save it with respect to the map. Does anyone know if a similar feature exists in ChimeraX ? Is there a way where the coordinates .pdb/cif file can be saved with respect to its map in ChimeraX ? Thank you -- Faisal Tarique Khaja

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Problem with preset original command in Chimerax 1.2.5
by svle＠tiscali.it 25 Jun '21

25 Jun '21

Hi, I have a problem with Chimerax 1.2.5 on windows 10. In the command line I use the following: open 5u1c ( ok ) preset riboon (ok) preset original After the last command the application freezes and I must to kill it. What I can do? Thanks Saverio Con Tiscali Mobile Smart 70 hai 70 GB in 4G, minuti illimitati e 100 SMS a soli 7,99€ al mese http://tisca.li/Smart70

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access to current selection
by Diego Amaya 25 Jun '21

25 Jun '21

Hello everyone, I would like to find the equivalent to chimera expression "chimera.selection.currentAtoms()" in ChimeraX. Any idea ? Thanks in advance. Best regards -- Diego A. Amaya Ramírez -- *Aviso legal:* El contenido de este mensaje y los archivos adjuntos son confidenciales y de uso exclusivo de la Universidad Nacional de Colombia. Se encuentran dirigidos sólo para el uso del destinatario al cual van enviados. La reproducción, lectura y/o copia se encuentran prohibidas a cualquier persona diferente a este y puede ser ilegal. Si usted lo ha recibido por error, infórmenos y elimínelo de su correo. Los Datos Personales serán tratados conforme a la Ley 1581 de 2012 y a nuestra Política de Datos Personales que podrá consultar en la página web www.unal.edu.co <http://www.unal.edu.co/>.* *Las opiniones, informaciones, conclusiones y cualquier otro tipo de dato contenido en este correo electrónico, no relacionados con la actividad de la Universidad Nacional de Colombia, se entenderá como personales y de ninguna manera son avaladas por la Universidad.

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Chimerax 1.2.5/CentOS-7 Rizen cpu: WARNING: RDRND generated: 0xffffffff 0xffffffff 0xffffffff 0xffffffff
by Tru Huynh 25 Jun '21

25 Jun '21

Hi I have just installed the centos7 rpm (and rpm2cpio into our NFS shared software installation tree). tru@sillage ~]$ chimerax WARNING: CPU random generator seem to be failing, disabling hardware random number generation WARNING: RDRND generated: 0xffffffff 0xffffffff 0xffffffff 0xffffffff is diplayed upon startup on my desktop: /proc/cpuinfo: model name : AMD Ryzen 9 3900X 12-Core Processor stepping : 0 microcode : 0x8701012 .. fpu : yes fpu_exception : yes cpuid level : 16 wp : yes flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc art rep_good nopl nonstop_tsc extd _apicid aperfmperf eagerfpu pni pclmulqdq monitor ssse3 fma cx16 sse4_1 sse4_2 movbe popcnt aes xsave avx f16c rdrand lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs skinit wdt tce topoext perfctr_core perfctr_nb bpext perfctr_l2 cpb cat_l3 cdp_l3 hw_pstate sme retpoline_amd ssbd ibpb stibp vmmcall fsgsbase bmi1 avx2 smep bmi2 cqm rdt_a rdseed adx smap clflushopt clwb sha_ni xsave opt xsavec xgetbv1 cqm_llc cqm_occup_llc cqm_mbm_total cqm_mbm_local clzero irperf xsaveerptr arat npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold avic v_vmsave _vmload vgif umip overflow_recov succor smca ... No error is shown on other machines equipped with: Intel(R) Xeon(R) Silver 4114 CPU @ 2.20GHz Cheers Tru -- Tru Huynh (PhD) | mailto:tru@pasteur.fr | tel +33 1 45 68 87 37 https://research.pasteur.fr/en/team/structural-bioinformatics/ Institut Pasteur, 25-28 rue du Docteur Roux, 75724 Paris CEDEX 15 France

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Your site is not working
by Moradkhan, Tiglath A 24 Jun '21

24 Jun '21

Hi, I'm trying to download a daily build of ChimeraX but when I try to access the UCSF ChimeraX website it seems to be down. Also when I try to access user guides, I'm also not able to access them. Are you experiencing some system-wide issue today? Thanks Tiglath

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Open a PDB-formatted file and a MTZ file
by Wen-Jin Winston Wu 22 Jun '21

22 Jun '21

Hi, I am trying to inspect electron density of X-ray data. I have the PDB-formatted coordinate file a.pdb (not been submitted to PDB yet) and a mtz file (a.mtz). I have downloaded Clipper to Chimera X (1.2.5) running on Window 10. I have opened my a.pdb, and I then tried to open my a.mtz file from the File-Open and I specified the file type with "*.mtz", and opened the a.mtz file, but I then got the error message: "Must specify a structure model to associate with crystallographic data". I know that I was not doing it correctly (e.g. not typing proper commands with correct syntax.). I looked into the description in the URL below. However, I just could not get it work. Any help will be appreciated. Thanks! http://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#clipper Best wishes, Winston

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Chimerax 1.2.5 Ubuntu 16.04 failed to start
by Zhou, Bing-Rui (NIH/NCI) [E] 22 Jun '21

22 Jun '21

Hello ChimeraX developer, I am trying to update ChimeraX from v1.1 to v1.2.5 on a Ubuntu 16.04 Linux machine, but Chimerax v1.2.5 failed to start with the following error message: > sudo apt-get install ~/Downloads/ucsf-chimerax_1.2.5_amd64.deb >chimerax qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found. This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem. Available platform plugins are: eglfs, linuxfb, minimal, minimalegl, offscreen, vnc, wayland-egl, wayland, wayland-xcomposite-egl, wayland-xcomposite-glx, xcb. Fatal Python error: Aborted Current thread 0x00007f5866636700 (most recent call first): File "/usr/lib/ucsf-chimerax/lib/python3.8/site-packages/chimerax/ui/gui.py", line 157 in __init__ File "/usr/lib/ucsf-chimerax/lib/python3.8/site-packages/ChimeraX_main.py", line 577 in init File "/usr/lib/ucsf-chimerax/lib/python3.8/site-packages/ChimeraX_main.py", line 1015 in <module> File "/usr/lib/ucsf-chimerax/lib/python3.8/runpy.py", line 87 in _run_code File "/usr/lib/ucsf-chimerax/lib/python3.8/runpy.py", line 194 in _run_module_as_main Aborted (core dumped) I could downgrade to ChimeraX v1.1 and it works fine, just wondering what has changed in v1.2.5 and if there is a fix for this issue. Thanks, Bing-Rui

2 2

Ball-and-stick model modification
by Volodymyr Dvornyk 21 Jun '21

21 Jun '21

Hello, I wonder whether it is possible to modify the ball-and-stick model shape, i.e., change color, ball diameter, stick length, etc. Right now, the only available presentation style is like one in the attachment. Maybe there is some way to modify it but I was unable to find. Thank you, Volodymyr ________________________________ DISCLAIMER: This electronic mail transmission contains confidential information intended only for the person(s) named. Any use, distribution, copying or disclosure by any other person is strictly prohibited. If you received this transmission in error, please notify the sender by reply e-mail and then destroy the message. Opinions, conclusions, and other information in this message that do not relate to the official business of Alfaisal University shall understand to be neither given nor endorsed by Alfaisal University. The contents of any attachment to this e-mail may contain software viruses, which could damage your own computer system. While "Alfaisal University" has taken every reasonable precaution to minimize this risk, we cannot accept liability for any damage which you sustain as a result of software viruses. You should carry out your own virus checks before opening the attachment.

4 7

Fwd: Troubles when saving a map
by Tom Goddard 18 Jun '21

18 Jun '21

Stephane's problem with the MRC map written by ChimeraX looking like noise in Coot was because the map origin was not correct. Tom > Begin forwarded message: > > From: Stéphane ROCHE > Subject: RE: [chimerax-users] Troubles when saving a map > Date: June 18, 2021 at 5:37:12 AM PDT > To: "Vadim Kotov" , "Tom Goddard" > > Thanks to both of you for your help ! > > I have finally understood what was happening, the origin of my map was changed and it was a very long way from its old position given that the box was quite large. So basically, when if I was looking around for densities, I was only scrolling inside the solvent. > > Thanks again, > Stephane Roche > > > On 17.06.21 10:07, Stéphane ROCHE via ChimeraX-users wrote: >> Dear Mr/Mrs, >> >> I am new to ChimeraX (v 0.7) and I have a trouble when saving a map. >> >> I am working with a .ccp4 map from an electron microscopy project. I would like to slightly change the pixel size that was inaccurately estimated during data processing and chimeraX seems to be the program for doing that. >> - Opening the map is fine. >> - Then I change the pixel voxelsize which is also fine. >> - I then save the modified map (I use the .mrc format here given that I do not find a .ccp4 format). >> - However if I then use the map with my usual softwares (phenix, coot) it looks like pure noise. But the map looks normal with some other softwares (e.g. pymol). I also have no problem usually with my .mrc maps with any software so I would assume the problem is with the .mrc map I created >> >> Do you know what I could do to solve this problem ? >> >> Thanks, >> Stephane Roche >> Institut de Biologie Intégrative de la Cellule >> 91198 Gif sur Yvette >> France >>

1 0

Assistance
by Priyanka Abeyrathne 18 Jun '21

18 Jun '21

Hi, Could someone assist me to sort out the following? In Chimera, we can save PDB relative to the electron microscopy density map. Can we save the electron microscopy density map relative to the PDB? Any suggestion? Thank you. Priyanka

2 1

Troubles when saving a map
by Stéphane ROCHE 17 Jun '21

17 Jun '21

Dear Mr/Mrs, I am new to ChimeraX (v 0.7) and I have a trouble when saving a map. I am working with a .ccp4 map from an electron microscopy project. I would like to slightly change the pixel size that was inaccurately estimated during data processing and chimeraX seems to be the program for doing that. - Opening the map is fine. - Then I change the pixel voxelsize which is also fine. - I then save the modified map (I use the .mrc format here given that I do not find a .ccp4 format). - However if I then use the map with my usual softwares (phenix, coot) it looks like pure noise. But the map looks normal with some other softwares (e.g. pymol). I also have no problem usually with my .mrc maps with any software so I would assume the problem is with the .mrc map I created Do you know what I could do to solve this problem ? Thanks, Stephane Roche Institut de Biologie Intégrative de la Cellule 91198 Gif sur Yvette France

3 2

listing all-by-all atom distances
by Elaine Meng 15 Jun '21

15 Jun '21

> On Jun 15, 2021, at 9:33 AM, Juliana Glavina <jglavina(a)gmail.com> wrote: > > Hi Elaine, > I am trying to calculate the distance between one residue and a set of residues (within a name selection). I couldn't do this in Chimera either and I couldn't find the answer online. > Thanks! > Juliana Hi Juliana, (We recommend using the chimerax-users address CC'd here for questions, so that the Q & A will be archived and searchable.) One way to do it in ChimeraX is with the "contacts" command or Contacts tool. In this case you aren't necessarily using it to find contacts, but instead to measure and list atom-atom distances. You say "residues" but really all the distances are measured from atom to atom. You will get all by all distances between two sets of atoms, where the first set is your first residue and the second set is all the residues in your named selection. In ChimeraX, you can name the current selection or some other specification with the "name" command. To name the current selection "blah" it would be command: name frozen blah sel See "name" help: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/name.html> Then if you want to measure all atom-atom distances between (1) atoms in residue 55 of chain A of model 1 and (2) your named selection "blah" and show them in the Log, you could use a command something like contacts #1/A:55 restrict blah overlap -1000 log true The large negative overlap value is used to force measuring all the distances even if the atoms are 1000 Angstroms apart, instead of the usual behavior of finding only the contacts. The Log will have lines like the following, where the last column is the distance between atomic centers: 1728 contacts atom1 atom2 overlap distance /A BGC 310 C6 /A TYR 10 CE2 0.018 3.622 /A BGC 310 O6 /A HIS 152 NE2 -0.134 2.834 /A BGC 310 O4 /A TRP 183 CG -0.202 3.272 /A BGC 310 C3 /A TRP 183 CE3 -0.253 3.893 /A BGC 310 C2 /A PHE 16 CD1 -0.323 3.963 /A BGC 310 C5 /A HIS 152 NE2 -0.360 3.880 /A BGC 310 C6 /A HIS 152 NE2 -0.366 3.886 /A BGC 310 O4 /A TRP 183 CD2 -0.424 3.494 /A BGC 310 C5 /A TRP 183 CE2 -0.429 3.919 /A BGC 310 O6 /A HIS 152 CD2 -0.490 3.710 /A BGC 310 C3 /A TRP 183 CZ3 -0.495 4.135 /A BGC 310 O4 /A TRP 183 CD1 -0.499 3.719 /A BGC 310 O6 /A HIS 152 CE1 -0.556 3.776 /A BGC 310 C5 /A TRP 183 NE1 -0.596 4.116 [...] The lines are in order of largest VDW overlap which is similar to shortest distance but not exactly the same. If you save to text file you can then sort by column, for example, by the second residue number to group those together, or by the distance. The "contacts" command has a lot of options including saving results to text file, as detailed here: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/clashes.html> You can do the same thing in Chimera, name selection and use "findclash" but the exact commands and their syntax are slightly different. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

2 4

Adjusting coil width
by Edgar A Hodge 15 Jun '21

15 Jun '21

Hello, I'm struggling to adjust the coil width. This seems easy to do using the "cartoon style" command, but I can't seem to figure it out with coils. Thanks! Eddie

3 4

align peptide to model sequence
by Lagerwaard, I.M. (Ilse) 15 Jun '21

15 Jun '21

Hi everyone, I want to write a script that can align the sequences of peptides to a model sequence and return the identical residues. Because I am new to programming, I could really use some help to get started. Could I use the search() method of the Sequence class for this? And if so, how could I go about this? Kind regards Ilse Lagerwaard

2 1

Mesh resolution/smoothness
by Saren Tasciyan 15 Jun '21

15 Jun '21

Hi, I am trying to generate STL files out of protein models. Often the problem is that the mesh doesn't as smooth as the models (see pics below). I wonder if this is an artifact of rendering in ChimeraX or the mesh is actually hard coded to have certain resolution, which makes it look like this? I tried to find out why and ended up in custom_x3d function but didn't notice anything. Post-export smoothing is an option but I wonder, if that's the optimal approach? Perhaps, smoothing can create collisions between 2 STL models, where a higher resolution export may avoid this. Best, Saren -- Saren Tasciyan /PhD Student / Sixt Group/ Institute of Science and Technology Austria Am Campus 1 3400 Klosterneuburg, Austria

3 3

dual conformation
by Wen-Jin Winston Wu 14 Jun '21

14 Jun '21

Hi, I am trying to use Chimera X to display an amino acid with dual side chain conformations (PDB code: 7a5v) together with its cryoEM density map (EMDataResource: <https://www.emdataresource.org/EMD-11657> EMD-11657). For example, Tyr 66 have two side chain conformations, however using the command below, it only showed one conformation. resfit /a:66 map #1 (a very nice command, by the way) I then used Chimera 1.15 to view the PDB coordinate, and it showed two side chain conformations for Tyr66 (as I saw in PyMol); on the other hand, Chimera X only shows a single conformation. Is there any way to display the two alternative conformations using Chimera X? Thanks a lot for your time, and possible help! Best wishes, Winston ************************* ATOM 495 N ATYR A 66 124.799 162.717 112.222 0.50 11.67 N ATOM 496 N BTYR A 66 125.017 162.760 112.080 0.50 12.99 N ATOM 497 CA ATYR A 66 124.008 162.914 110.998 0.50 12.05 C ATOM 498 CA BTYR A 66 124.035 162.916 111.002 0.50 14.20 C ATOM 499 C ATYR A 66 124.638 164.062 110.190 0.50 11.84 C ATOM 500 C BTYR A 66 124.433 164.115 110.140 0.50 13.40 C ATOM 501 O ATYR A 66 125.008 165.077 110.788 0.50 11.86 O ATOM 502 O BTYR A 66 124.411 165.246 110.660 0.50 14.99 O ATOM 503 CB ATYR A 66 122.562 163.249 111.355 0.50 13.02 C ATOM 504 CB BTYR A 66 122.666 163.125 111.624 0.50 17.22 C ATOM 505 CG ATYR A 66 121.759 162.139 111.997 0.50 14.56 C ATOM 506 CG BTYR A 66 121.542 163.315 110.654 0.50 21.09 C ATOM 507 CD1ATYR A 66 121.860 161.839 113.348 0.50 16.21 C ATOM 508 CD1BTYR A 66 120.718 162.258 110.325 0.50 25.90 C ATOM 509 CD2ATYR A 66 120.832 161.436 111.248 0.50 17.74 C ATOM 510 CD2BTYR A 66 121.189 164.579 110.209 0.50 29.25 C ATOM 511 CE1ATYR A 66 120.974 160.942 113.960 0.50 18.53 C ATOM 512 CE1BTYR A 66 119.590 162.443 109.543 0.50 32.51 C ATOM 513 CE2ATYR A 66 119.990 160.494 111.824 0.50 18.57 C ATOM 514 CE2BTYR A 66 120.067 164.784 109.421 0.50 27.89 C ATOM 515 CZ ATYR A 66 120.076 160.228 113.177 0.50 20.29 C ATOM 516 CZ BTYR A 66 119.252 163.714 109.107 0.50 30.80 C ATOM 517 OH ATYR A 66 119.241 159.287 113.722 0.50 24.21 O ATOM 518 OH BTYR A 66 118.168 163.886 108.291 0.50 39.05

3 9

using pandas
by Lagerwaard, I.M. (Ilse) 11 Jun '21

11 Jun '21

Hello everyone, Is it possible to use the pandas package in ChimeraX? I tried opening a Python script containing the line 'import pandas', but I get the error: 'ModuleNotFoundError: No module named 'pandas''. Kind regards, Ilse

4 7

Independent centres of rotation
by Shahid, Taha (Dr.) 10 Jun '21

10 Jun '21

Hi, Is there a method, even if an indirect one via a long command or a series of commands, to set independent rotation centres for a series of (cryo-EM) maps that would then turn together. This could be easily achieved by 'set independent' in the original Chimera, and is much missed by our group of structural biologists. Kudos otherwise on a wonderful upgrade to the program. Many thanks, Taha

3 3

Re: [chimerax-users] saving multiple .obj files from a morph
by Elaine Meng 09 Jun '21

09 Jun '21

On Jun 9, 2021, at 3:38 AM, Brett Murrah <murrahx5(a)att.net> wrote: > I’m trying my best to use the perframe command to save each frame / model out from a morph and slider animation after morphing some pdbs. It is exporting something.. but only 1k files. I’m not sure what I’m doing wrong. Any help? My command is this: > > perframe "save D:/Projects/OBJs/model$1.obj model #3.$1" frames 10 > > PS, I put model #3 because the ID’s for 1 and 2 are the models I used for the morphs. The final morph is #3. If I export each slider frame by hand.. that seems to work. Trying to automate it best I can. > > Thanks you for any help! > Brett Hi Brett, I'm guessing you meant to send this to chimerax-users(a)cgl.ucsf.edu (CC'd here, the recommended address for questions). The morph #3 is a trajectory model. It does not have the frames as submodels #3.1, 3.2, ... so your save command doesn't make sense. I don't know what you mean by "1k files" either... do you mean it makes 10 files but they are too small? You would use "perframe" in combination with "coordset" to replay the existing morph trajectory. E.g. put something like this into a command file (plain text named something.cxc) and then open it in ChimeraX: perframe "save D:/Projects/OBJs/model$1.obj models #3" coordset #3 1,10; wait 10 ~perframe <https://rbvi.ucsf.edu/chimerax/docs/user/commands/coordset.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/perframe.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html> The reason I say to put it in a command file is to make the commands execute instantly one afer the other. I expected it to work when I entered them all as one long line in the command line (with semicolon separators) but then I got a parsing error, possibly due to a bug. E.g. I tried entering this as one long line (the mail tool may choose to break it up): perframe "save D:/Projects/OBJs/model$1.obj models #3"; coordset #3 1,10; wait 10; ~perframe ... but that gave an "incomplete quoted text" error which I will report as a bug. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

2 2

Change default volume display settings?
by Oliver Clarke 08 Jun '21

08 Jun '21

Hi, Is there any way in ChimeraX to change default volume display settings? For example, I would like to set all volumes to "step 1" by default - in Chimera I can set these defaults in the Volume Viewer menu but I can't see an equivalent in ChimeraX. Sort of related - I wonder if it would be possible to have the option to set default display preferences for molecules or maps? Or more generally, have a script that executes when a file of a particular type is loaded - similar to how the startup commands are executed when ChimeraX is started, but triggered by the opening of a particular filetype and applied to that particular model? Cheers Oli

4 6

Surface Coloring
by Juliana Glavina 07 Jun '21

07 Jun '21

Dear All, I am moving from Chimera to ChimeraX and I am trying to reproduce some of things that I used to do in Chimera. I managed to colour the surface by the kdHydrophobicity scale. However, the coloring is discrete with sharp edges between the residues. I was wondering if it was possible to smooth the edge between two different colors on the surface - similar to mlp but with customized attributes. Thank you very much in advance UCSF ChimeraX version: 1.2.3 (2021-05-13) Ubuntu 20.04 Juliana

2 2

Re: [chimerax-users] Unit cell orientations
by Elaine Meng 04 Jun '21

04 Jun '21

> On Jun 4, 2021, at 10:39 AM, Silva, Chinthaka Mahesh <silva228(a)llnl.gov> wrote: > > Hi Elaine, > Is it possible to orient a unit cell along different axes in ChimeraX? I tried using ‘Unit cell’ option, but not sure if this is the correct place to do it. > Thanks! > -chinthaka Hi Chinthaka, (CC to chimerax-users(a)cgl.ucsf.edu ... please use that address for ChimeraX questions) Sorry, I don't understand the question. You can build the unit cell or a block of multiple unit cells with the Unit Cell tool: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/unitcell.html> The axes of the unit cell are defined in the data... it is not something that you control. Of course, you can rotate it after you build it. Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

4 10

Consultation about developing plug-ins in ChimeraX
by Chen, Xiang 28 May '21

28 May '21

Dear Sir or Madam, I am a graduate student in the Department of Computer Science at the Memorial University of Newfoundland. I am currently engaged in developing and researching VR applications to visualize biological microstructures. I learned that Chimerax is a relatively mature piece of software, containing many excellent functions and features. So I'd like to know: 1. Is ChimeraX completely open-source and free? I will only use it for research and non-profit purposes. 2. If ChimeraX is open source, is there a description or summary of the structure/principles of the source code? (In order to learn what features are implemented by each code file.) 3. May I develop new plug-ins/bundles/modules based on ChimeraX's VR mode to implement one or more new features/functions? Could you please briefly describe the feasibility of developing it? Best regards, Xiang Chen --- Xiang Chen, M.Sc. # 201992538 Department of Computer Science Memorial University of Newfoundland St. John's, NL, Canada T (709) 219-2960 / E xiangc(a)mun.ca

2 1

Structure move
by Silva, Chinthaka Mahesh 28 May '21

28 May '21

Hello, If I have more than one structure opened in ChimeraX and want to move them apart, can I do that? I see that I can move a structure model using 'right mouse' option, but not the structures. Chimera had the option to do this by deactivating a structure. Thanks! -chinthaka

2 3

Pair-fitting in ChimeraX
by Rachael Coleman 28 May '21

28 May '21

Hello again, You guys were so helpful last time I figured I'd just ask for help again! I'm trying to do something that I know is a feature in PyMol but I'm not sure if it is a feature in ChimeraX (yet). In PyMol, there is a function to pair fit over specific atoms between two different structures. I have tried using the Matchmaker tool in ChimeraX to do this, but I think the dilemma is I'm trying to align the protein relative to the position of specific atoms in a heme cofactor across two different structures and that isn't something in the primary sequence of the protein. I also could just be doing something wrong in the matchmaker process. Do you know if there is an easy way to accomplish this in ChimeraX? Best regards, Rachael Coleman -- *Rachael E. Coleman* PhD Candidate, Lancaster Group Department of Chemistry and Chemical Biology Cornell University Ithaca, NY 14853 Pronouns: She, her, hers

2 1

ChimeraX version 1.2 released!
by Elaine Meng 28 May '21

28 May '21

UCSF ChimeraX version 1.2 has been released! Major changes since v1.1 (Aug 2020) include: - Surface Color tool - Unit Cell tool - Color Key tool and command - Crystal Contacts tool and command - volume tools: Hide Dust, Color Zone, Surface Zone - Meeting panel for multiperson VR - "fly" command for smooth motion along multiple saved views - "rmsd" command for calculating RMSD in current positions (w/o fitting) - nucleic-acid building - bond deletion/addition - UniProt fetch includes sequence feature annotations (domains, mutations, modification sites, etc.) - support for Amber netCDF trajectories - smaller session files - faster saving of sessions with maps - mouse mode for moving a clicked model without having to select it For more details, see the ChimeraX change log: https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog Downloads: https://www.rbvi.ucsf.edu/chimerax/download.html

1 0

Downloading Daily builds
by Moradkhan, Tiglath A 27 May '21

27 May '21

Hi, I don't know why the Fetch Additional Scores button is not returning these scores. I get the message that scores have been initiated but then nothing happens. It's annoying that I keep have to download newly released daily builds on my computer, so I can use it. Thank you Tiglath

2 2

Web services down
by Eric Pettersen 25 May '21

25 May '21

Hi all, Due to computing cluster maintenance starting this evening (5/25) through tomorrow evening (5/26), the web services in Chimera and ChimeraX that use our cluster will be down. The frequently used web services are BLAST and Modeller for both programs, and for Chimera only: sequence realignment via Clustal Omega or MUSCLE; SAXS2; and 2D ligand depiction. --Eric Eric Pettersen UCSF Computer Graphics Lab

1 0

Fwd: Wireframe option
by Eric Pettersen 24 May '21

24 May '21

> Begin forwarded message: > > From: "Silva, Chinthaka Mahesh" <silva228(a)llnl.gov> > Subject: Wireframe option > Date: May 24, 2021 at 12:38:13 PM PDT > To: "chimerax-bugs(a)cgl.ucsf.edu" <chimerax-bugs(a)cgl.ucsf.edu> > > Hello, > > Can you tell me how to draw pdb models using the ‘wireframe’ mode? > > Thanks! > -chinthaka

3 4

moving map with model in chimerax
by Fabian Glaser 20 May '21

20 May '21

Dear experts, I am preparing figures for a paper, and I would like to color several structures using apbs dx maps. I manage todo that, but I need to move or align the coordinates of the pdb in order to map several different maps, and when I save the chimerax session and reopen, the map is not aligned with the new coordinates of the pdb, so the colouring fails. So is there a way to move or associate the map with a certain model, and move it together with it? Tahnks a lot, Fabian ---------------------------------------------------------------------------- Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ <https://lokey.technion.ac.il/bioinformatic-knowledge-unit/> Tel +972 (0) 4 8293701

2 2

Questions:how to clean the dashed lines in chimeraX?
by 段泽林 20 May '21

20 May '21

Dear ChimeraX developers, When I opened my structure in chimeraX, I see dashed lines inside my model,those dashed lines represent the gap inside the model because I cannot model these gaps due to bad density. Now I want to clean these dashed lines, I can use the inspect selection panel to clean these dashed lines in chimera, but I cannot do that in chimeraX, would you please tell me how to do that? either in command line or GUI many thanks Zelin

2 1

Colour residues by local resolution estimation map
by Ioannis Skalidis 20 May '21

20 May '21

Dear all, I am trying to color a protein model based on the local resolution of the corresponding map. I can color the overall surface of the model, but not the residues themselves. Is there a way to do this, e.g, color the model backbone somehow? Thanks a lot for your help! Cheers, Yiannis -- Skalidis Ioannis, MSc Biochemistry & Cryo-EM Scientist PhD Candidate Kastritis Laboratory for Biomolecular Research Cryo-Electron Microscopy & Computational Structural Biology ________________________________________________ Martin-Luther-Universität Halle-Wittenberg Biozentrum, Room A.2.21 IWE ZIK HALOmem NWG III "Kryo-Elektronenmikroskopie an Membranproteinkomplexen" Weinbergweg 22, 06120 Halle tel: +49 345 5524986 web (Lab): https://blogs.urz.uni-halle.de/kastritislab/ web (HALOmem): https://www.halomem.de/en/

4 6

Measuring surface area of a colored portion of the map
by Y. Mutum 19 May '21

19 May '21

Hi This problem relates to surface area of a low-resolution EM map using ChimeraX I have opened the following map and the corresponding model using the following commands in ChimeraX. >>> open 4uq8; open 2676 from emdb >>> color #1 green; color zone #2 near #1 dist 4 As many parts of the map are unmodelled, I am interested 'how much of the map is unmodelled' in terms of surface area. This is mainly because the model is not accurate and I am trying to only use the raw-data (map) to estimate the surface area and avoid using the model. Is there a way to figure out how much of the map is unmodelled in terms of surface area? In this case, count the number of 'outer pixels of a map' that are colored green or gray, at a given map contour? Could you please help with a way to measure this without using the 'volume splitbyzone' command? Thanks Yaikhomba [cid:71184965-9ba5-4374-82b3-bd2b264b4b0c]

4 6

Re: [chimerax-users] How to change the palette of hydrophobicity in ChimeraX
by Le Han 19 May '21

19 May '21

Hi Elaine, Thank you so much for your help. I managed to change it. Have a nice day! Han From: Elaine Meng<mailto:meng@cgl.ucsf.edu> Sent: Tuesday, 18 May 2021 18.12 To: Le Han<mailto:han.le@aalto.fi> Cc: chimerax-users(a)cgl.ucsf.edu<mailto:chimerax-users@cgl.ucsf.edu> Subject: Re: [chimerax-users] How to change the palette of hydrophobicity in ChimeraX Hi Han, Although the icon just uses the "mlp" command with the default palette, you can use the "mlp" command with any palette that you want. The "palette" option specifies palette and "range" specifies value range. Instructions on "mlp" command and how to specify palettes: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/mlp.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#palette-options> The hydrophobic coloring icon in the Toolbar "Molecule Display" tab uses command: mlp ...which is same as: mlp palette lipophilicity range -20,20 To use the same value range but get blue for hydrophilic and red for hydrophobic, you could use, for example, command: mlp palette blue-white-red range -20,20 Since red-white-blue is traditionally used for electrostatic coloring, however, you will have to be sure to explain the image so that people understand it is showing hydrophobicity instead. In the "mlp" instructions linked above, you can see there are several other options of the command that may interest you. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 18, 2021, at 6:55 AM, Le Han <han.le(a)aalto.fi> wrote: > > Hi, > I’d like to change the colour palette of hydrophobicity to red (most hydrophobic) – white – blue (most hydrophilic). Is it possible to do so in ChimeraX and how can I change? > Thank you in advance, > Han

1 0

Proxy setting with user authentication
by fukamitka＠chugai-pharm.co.jp 18 May '21

18 May '21

Dear ChimeraX developers, I’m a new user of ChimeraX. How can I set username/password for HTTP/HTTPS proxy settings? Our firewall is strict and requires username/password authentication. I’d like to install ISOLDE (we purchased the license), but I can’t install it via Tools > More Tools... I downloaded the .whl file for ISOLDE from the ChimeraX Toolshed page (https://cxtoolshed.rbvi.ucsf.edu/apps/chimeraxisolde) and tried the command below in ChimeraX windows, toolshed install /path/to/the/ChimeraX_ISOLDE-1.2.0-cp38-cp38-manylinux_2_17_x86_64.whl but failed during pip install (by SSLError, which means proxy was not set correctly). Enviroment variables http_proxy and https_proxy were set when ChimeraX executed, but not worked. Best regards, Takaaki ----- Dr. Takaaki Fukami (mailto:fukamitka@chugai-pharm.co.jp) Protein Science Dept. (Protein Science 2 Gr.) Chugai Pharmaceutical Co.,Ltd. 200 Kajiwara, Kamakura, 247-8530 Japan Tel: +81-467-47-6178

3 4

How to change the palette of hydrophobicity in ChimeraX
by Le Han 18 May '21

18 May '21

Hi, I’d like to change the colour palette of hydrophobicity to red (most hydrophobic) – white – blue (most hydrophilic). Is it possible to do so in ChimeraX and how can I change? Thank you in advance, Han

2 1

Pseudobond in Metalloproteins
by Rachael Coleman 17 May '21

17 May '21

Hello! I have recently switched over to using ChimeraX from PyMol and I'm really enjoying it a lot! My one question that I haven't been able to figure out is how to deal with pseudobonds in a heme-containing protein. I want ChimeraX to treat the bond between the porphyrin N atoms and the Fe atoms like a bond and not a pseudobond (so I want it to be half blue and half orange to correspond to the colors of those atoms). Is there an easy way to tell the program that a pseudobond is a bond? Best, Rachael Coleman -- *Rachael E. Coleman* PhD Candidate, Lancaster Group Department of Chemistry and Chemical Biology Cornell University Ithaca, NY 14853 Pronouns: She, her, hers

2 3

How to Color Each Atom (TAD) According to Its Gene Expression Level
by Cardiff Jiang 15 May '21

15 May '21

Dear ChimeraX Users Help, I want to color each atom, which is a TAD, according to its genes’ expression value. My code writes a Chimera marker file because it has RGB variables (shown below, the lower the gene expression, the lighter the shade of green). However, ChimeraX shows the entire model in the same color. How should I color each atom (TAD) according to its gene expression level? [image: image.png] Thank you. Best regards, Zichen “Cardiff” Jiang -- Best regards, Zichen “Cardiff” Jiang

2 2

where is my saved image
by Kang, Yanyong 13 May '21

13 May '21

Hello, I am saving image using the command below. Do you know where the saved image is? Thanks save a.png transparentBackground true Yanyong The content of this email and of any files transmitted may contain confidential, proprietary or legally privileged information and is intended solely for the use of the person/s or entity/ies to whom it is addressed. If you have received this email in error you have no permission whatsoever to use, copy, disclose or forward all or any of its contents. Please immediately notify the sender and thereafter delete this email and any attachments.

3 5

Release of ISOLDE 1.2
by Tristan Croll 13 May '21

13 May '21

Hi all, I'm very happy to announce the release of ISOLDE 1.2, now available for installation into the ChimeraX 1.2 release. To get it, first download and install ChimeraX 1.2 from https://www.rbvi.ucsf.edu/chimerax/download.html, then go to "Tools/More Tools..." in the menu and follow the links to install ISOLDE. Key new features include: * The ability to add residues to the ends of protein chains (see https://twitter.com/CrollTristan/status/1391747032579289089?s=20; support for nucleic acid chain extension still in development) * Lower-fidelity simulation modes for greatly improved performance on lower-end GPUs (see https://twitter.com/CrollTristan/status/1390709520876331009?s=20) * Commands to write input files for phenix.refine and phenix.real_space_refine with recommended settings for refining models from ISOLDE * Command to write a ProSMART-like restraint definition file to softly restrain the model to its current geometry in Refmac * Improvements to stability and performance of bulk solvent/scaling in crystallographic datasets * Short aliases for commonly-used commands to make life easier for power users. Please enjoy! Best regards, Tristan

1 0

BLAST fix
by Eric Pettersen 12 May '21

12 May '21

Hi all, The RCSB switching off http access and only allowing https (which had been announced) unfortunately broke the fetching of PDB info associated with BLAST results, basically breaking the BLAST tools in both Chimera and ChimeraX. Fixes have been applied and will be available in tomorrow's daily builds. For ChimeraX, also available in the 1.2.3 release candidate -- hopefully also out tomorrow. --Eric Eric Pettersen UCSF Computer Graphics Lab

1 0

Generating map from structure
by Eric Pettersen 11 May '21

11 May '21

> Begin forwarded message: > > From: "Azad, Roksana" <razad(a)gc.cuny.edu> > Subject: Re: [ChimeraX] #4622: save dialog: 'SaveModelOptionWidget' object has no attribute '_name' > Date: May 11, 2021 at 9:00:00 AM PDT > To: "ChimeraX-bugs(a)cgl.ucsf.edu" <ChimeraX-bugs(a)cgl.ucsf.edu> > > Dear Eric, > Thank you so much for your reply. > > I have a model of my protein in pdb format, which I am trying to save as .mrc or any sort of volume file on chimera. However, since its a model and do not have any coordinate in the file like xtal or NMR structure, it won’t save it as .mrc or volume file and was giving me the error. > > I want to create a volume file from the model to load on cryoSPARC or relion and create 2D projections to help me pick better 2D classes from my raw data. Do you think there is an option to do something like this on chimera? > > Thank you again for your time and help in advance – very much appreciated. > > Sincerely, > Roksana > >> On May 11, 2021, at 11:50 AM, ChimeraX <ChimeraX-bugs-admin(a)cgl.ucsf.edu> wrote: >> >> #4622: save dialog: 'SaveModelOptionWidget' object has no attribute '_name' >> -----------------------------------+---------------------------- >> Reporter: razad@… | Owner: Eric Pettersen >> Type: defect | Status: closed >> Priority: normal | Milestone: >> Component: Input/Output | Version: >> Resolution: duplicate | Keywords: >> Blocked By: | Blocking: >> Notify when closed: | Platform: all >> Project: ChimeraX | >> -----------------------------------+---------------------------- >> Changes (by Eric Pettersen): >> >> * status: accepted => closed >> * resolution: => duplicate >> >> >> Comment: >> >> Hi Roksana, >> Thanks for reporting this problem. ChimeraX was trying to tell >> you that you hadn't selected anything to save in the save dialog, but >> there was an error in the code that generates that message, which is what >> you saw. So the error is easy to avoid. Nonetheless, if you want to >> always avoid it in the future you could use the current daily build or the >> 1.2.2 release candidate, both of which have this problem fixed. >> >> --Eric >> >> Eric Pettersen >> UCSF Computer Graphics Lab >> >> -- >> Ticket URL: <https://urldefense.proofpoint.com/v2/url?u=https-3A__plato.cgl.ucsf.edu_tra… > >> ChimeraX <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.rbvi.ucsf.edu_chime… > >> ChimeraX Issue Tracker > >

3 6

job opening for ChimeraX developer
by Elaine Meng 06 May '21

06 May '21

Hello everybody, We're looking for somebody to join the ChimeraX development team! Please see this posting for details: <https://sjobs.brassring.com/TGnewUI/Search/Home/Home?partnerid=6495&siteid=…> On behalf of the team, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

DAE format
by Giorgio Luciano 06 May '21

06 May '21

Hello to all, I'm writing for a feature request. The old chimera had the option to export models (surfaces, ball and stickers etc) in DAE format which is the most "trustful" for importing the model in 3D software (blender for me now). Will it be possible to "revamp" it or include format as .abc ? (I don't know if .usd can be an idea also since I think its specifications are open). Thanks

2 4

ChimeraX not starting up using win10
by Bernd M. Schmidt 05 May '21

05 May '21

Dear ChimeraX users and coders, Thanks for the hard work and for providing the community with such great program. I cannot run Chimera on my desktop PC. After clicking in win10, the cursor indicates something is happening for three seconds, then nothing happens and also no error message or anything appeares Before that, I ran Chimera 1.14rc successfully, since installation of ChimeraX and also with ChimeraX 1.2, this happens. I deinstalled everything and installed first the latest python release (3.9.5), then ChimeraX 1.2. But no change, nothing. Reading the newsgroup suggested running debug mode, finally giving some error message, as seen below. C:\Program Files\ChimeraX 1.2\bin\lib\site-packages\win32\lib\pywintypes.py:2: DeprecationWarning: the imp module is deprecated in favour of importlib; see the module's documentation for alternative uses import imp, sys, os Windows fatal exception: access violation Current thread 0x000023f8 (most recent call first): File "C:\Program Files\ChimeraX 1.2\bin\lib\site-packages\chimerax\ui\gui.py", line 157 in __init__ File "C:\Program Files\ChimeraX 1.2\bin\lib\site-packages\ChimeraX_main.py", line 577 in init File "C:\Program Files\ChimeraX 1.2\bin\lib\site-packages\ChimeraX_main.py", line 1015 in <module> File "C:\Program Files\ChimeraX 1.2\bin\lib\runpy.py", line 87 in _run_code File "C:\Program Files\ChimeraX 1.2\bin\lib\runpy.py", line 194 in _run_module_as_main C:\Program Files\ChimeraX 1.2\bin> Happy for some help. Many greetings bernd

2 1

Saving name attribute
by David Leeming 04 May '21

04 May '21

Hi, I'm attempting to use a python script to save the names of each residue in a protein The code I have is as follows: import chimerax, sys from chimerax.core.commands import run cwd = (str(sys.argv[0][:-17])) prot = "/A" run(session, "open 3GDM") run(session, "save " + str(cwd) + "/script_content/sasa/name.defattr " + str(prot) + " & protein attrName r:name format defattr") The command being input into the command line of ChimeraX by the script is as follows: "save [file path]/name.defattr /A & protein attrName r:name format defattr" I've also tried using: "save [file path]/name.defattr attrName r:name format defattr models /A & protein" However, both commands give me a file with all the residues and all the names contained within the model rather than just the chain I'm interested in. Could you advise on how I can better use this command to save a file with the residue positions and corresponding amino acid for each residue from a single chain only? I've attached the resultant file to this email. Kind regards, David

2 3

assigning 3.10 helices to a pdb
by Sheena Vasquez 03 May '21

03 May '21

Hi everyone, I was wondering if there's a way to reassign alpha-helices to 3.10 helices in chimeraX? I've been using the setattr /A:###-### res ss_type 1 command, but it seems as if there's only the option to assign alpha helices (ss_type 1). If I try ss_type 5 (5 is the assigned number for 3.10 helices in the pdb), the helix is lost. Any help with this is greatly appreciated! Take care, Sheena

2 1

ChimeraX Cheat Sheet/List
by André Graça 30 Apr '21

30 Apr '21

Hi everyone, There is no doubt that we have a very good documentation on the different functions of ChimeraX as well as for Chimera. Nevertheless, sometimes it is easy to have a summarized sheet with the most used functions and options. I plan to start doing a cheat sheet for me, and it would be great to make it open source. However I might not be aware of the existence of one already. Does anyone know/have one and would be willing to share with the community, or point me to one available online? Or has the ChimeraX team any plans to do one in the near future? Thank you, André

3 2

Re: [chimerax-users] ChimeraX-Deeplearning plugin
by Yongcheng MU 29 Apr '21

29 Apr '21

Hello Tom, Hope you are doing well. I am creating a GUI, and I have some problems. At the right bottom DL Struct window, I want to click the browse button and select a file, but it holds this error. I wonder if you know what's the problem? (My goal is let users find or input the path of a file, and use this path to submit jobs) Best regards, Yongcheng [image: Screen Shot 2021-04-29 at 1.24.02 PM.png] On Fri, Apr 23, 2021 at 7:20 PM Yongcheng MU <ymu004(a)odu.edu> wrote: > Hello Tom, > > Thank you for the information. I will check these documents you have > provided. > > Best regards, > Yongcheng > > On Fri, Apr 23, 2021 at 7:01 PM Tom Goddard <goddard(a)sonic.net> wrote: > >> Hi Jing, Yongcheng, >> >> ChimeraX requires all different code from Chimera so I suggest not >> looking at a Chimera example, that will only confuse you as none of it is >> right for ChimeraX. There are simple examples of Python scripts for >> ChimeraX at the ChimeraX recipes site >> >> https://rbvi.github.io/chimerax-recipes/ >> >> For packaging up a plugin there are examples in the ChimeraX programming >> manual >> >> https://www.rbvi.ucsf.edu/chimerax/docs/devel/index.html >> >> And it can also the packaging for plugins using a bundle_info.xml is used >> by each of the tools in ChimeraX and you can look at any of those as >> examples at the ChimeraX GitHub code repository >> >> https://github.com/RBVI/ChimeraX/tree/develop/src/bundles >> >> Let me know if you run into trouble. >> >> Tom >> >> >> >> >> On Apr 23, 2021, at 2:53 PM, He, Jing <jhe(a)cs.odu.edu> wrote: >> >> Hi Tom, >> >> Yongcheng has been setting up the bundle of a PyTorch-based deep learning >> method to detect secondary structures from medium-resolution density maps. >> He is able to install the bundle on Mac and PC and it looks like working. >> He started to create a GUI. I passed him our previous code for a Chimera >> plugin. Below he shows a few snapshots for that code. We are wondering if >> ChimeraX has similar functions to be called. Previously our code uses >> Chimera's functions to do input, output, and any display of some calculated >> results. How do we do this in ChimeraX? >> >> Jing >> >> ------------------------------ >> *From:* Yongcheng MU <ymu004(a)odu.edu> >> *Sent:* Friday, April 23, 2021 2:04 PM >> *To:* He, Jing <jhe(a)cs.odu.edu> >> *Subject:* ChimeraX-Deeplearning plugin >> >> Dear Dr. He, >> >> I am trying to create a GUI for the bundle. When I check the previous >> work, I find some codes were called such as chimera.extension. I wonder if >> ChimeraX needs this kind of code or package as well, and where I can search >> and find this useful information. >> >> Best regards, >> Yongcheng >> >> [image: Screen Shot 2021-04-23 at 1.55.24 PM.png] >> [image: Screen Shot 2021-04-23 at 1.55.40 PM.png] >> [image: Screen Shot 2021-04-23 at 1.56.01 PM.png] >> >> >>

2 3

Display chain annotations w/o having to reopen files
by Alexander Julian 28 Apr '21

28 Apr '21

Good afternoon, I was wondering if there was any built-in functionality to show the chain annotations that are shown when the file is first open? When I save a session (.cxs) and reopen it later, this information is missing. Best, Alexander -- *Alexander T. Julian* PhD Student, Department of Biology, Microbiology Bachelor of Science, Biomedical Engineering, Cell and Tissue Specialization 2021 Master of Advanced Study, Chemical Engineering 2021 Illinois Institute of Technology Chicago, IL 60616 *Phone (727)-735-7104*

2 9

Hide dashed lines (chain breaks)
by Gabriele Cerutti 28 Apr '21

28 Apr '21

Hello, I am displaying a protein molecule in cartoon representation and chimeraX automatically shows dashed lines for chain breaks (see attached). Is there a way to hide these dashed lines? Best, Gabriele [image: Screen Shot 2021-04-28 at 9.50.54 AM.png]

2 2

Scale bar in ChimeraX
by Sen, Anindito 27 Apr '21

27 Apr '21

Dear All, How to put a scale bar in a ChimeraX session depicting a density map ( as in Chimera Tools - High-Order structure -Scale Bar). Stay safe & Regards Anindito Sen. Ph.D Microscopy and Imaging Center Texas A&M University 301 Old Main Dr College Station, TX 77843-2257 Office: ILSB Room 1133 <http://microscopy.tamu.edu/>Tel. 979-458-9881 fax: 979-847-8933 http://microscopy.tamu.edu<http://microscopy.tamu.edu/>

3 4

Adding amino acids to end of chain
by Tom Goddard 26 Apr '21

26 Apr '21

Alexis Rohou asked on Twitter In @UCSFChimeraX <https://twitter.com/UCSFChimeraX> 1.1.1 and #Isolde <https://twitter.com/hashtag/Isolde?src=hashtag_click> by @CrollTristan <https://twitter.com/CrollTristan> is there an easy way to add aa residues to the end of a chain? https://twitter.com/AlexisRohou/status/1386171500604977152 <https://twitter.com/AlexisRohou/status/1386171500604977152> Elaine says: There isn't an "add amino acid" yet in ChimeraX, only Chimera.... unless ISOLDE can do it (I don't know). So maybe it's an ISOLDE question. ChimeraX itself has building peptides from scratch but not sticking them on to the end of an existing peptide. Build Structure, Start Structure: peptide <https://rbvi.ucsf.edu/chimerax/docs/user/tools/buildstructure.html#start <https://rbvi.ucsf.edu/chimerax/docs/user/tools/buildstructure.html#start>> or command "build start peptide" <https://rbvi.ucsf.edu/chimerax/docs/user/commands/build.html#start <https://rbvi.ucsf.edu/chimerax/docs/user/commands/build.html#start>> Elaine

3 2

Re: [chimerax-users] Cannot install
by Tom Goddard 26 Apr '21

26 Apr '21

Volodymyr says it is necessary to choose "save" when downloading the Linux ChimeraX, not "open". > On Apr 25, 2021, at 5:30 AM, Volodymyr Dvornyk wrote: > > Dear Tom, <> > > Fixed. That was my error: I selected “open” when downloading instead of “save”. > > Best, > > Volodymyr >

1 0

z-slice movie making
by Stapleton kevin2017/4/3 26 Apr '21

26 Apr '21

Greeting everyone in the ChiX community. Long time listener first time caller :-) I was wondering if anyone could help me with making a movie that is essentially slicing (clipping) through a given volume. I am pretty comfortable with the movie making movie parameters and I have read through the sections 1) help:user/movies.html 2) help:user/commands/clip.html However the command parameters explanation is juuuuust a smidgen beyond my limits (almost there...damn!) and cant seems to get this into a working movie (if possible at all). So, using the emdb entry: 22910 for example case, how can I make a movie that is 10 seconds long and extends through the clipping plane of a given volume, moving front to back (from the "view orient" perspective; the clipping plane will extend forward through the volume, and back again) Thanks for all your help in this specific case, and for all of the efforts put into to this mailing list. It has been a well spring of fun learning for me over the years. SO many cool tips and tricks to make macro-molecular structures look top notch and cool. THANKS CHIMERA TEAM!! All the best and well wishes from Japan, Kako PS. apologies if this was covered in a previous thread. I must have missed it.

4 7

rmsd no fitting
by Fabian Glaser 26 Apr '21

26 Apr '21

Dear all, I want to perform rmsd calculation but without fitting to compare docking poses results. In chimera I used rmsd, but in chimeraX no rmsd and no align works for me. Can you please advice? thanks! Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ Tel +972 (0) 4 8293701

2 1

rmsd with no fitting
by Fabian Glaser 26 Apr '21

26 Apr '21

ear all, I want to perform rmsd calculation but without fitting to compare docking poses results. In chimera I used rmsd, but in chimeraX no rmsd and no align works for me. Can you please advice? thanks! Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ <https://lokey.technion.ac.il/bioinformatic-knowledge-unit/> Tel +972 (0) 4 8293701 Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ Tel +972 (0) 4 8293701

1 0

Errors hold when Plugin a bundle into ChimeraX toolshed
by Yongcheng MU 23 Apr '21

23 Apr '21

Hello, Hope this email finds you well. I'm trying to Plugin a bundle into ChimeraX. I have successfully installed a bundle on macOS, now I'm trying to install the bundle on a Window Desktop. It holds some errors, I searched a lot and I failed to fix this issue. I wonder if you have any suggestions? Best regards, Yongcheng [toolshed install Z:/Plugin_dl\dist\ChimeraX_DLStruct-0.1-py3-none- any.whl](cxcmd:toolshed install Z:/Plugin_dl\\dist\\ChimeraX_DLStruct-0.1-py3-none-any.whl) Traceback (most recent call last): File "C:\Program Files\ChimeraX 1.1\bin\lib\site-packages\chimerax\toolshed_utils\__init__.py", line 489, in _pip_install results = _run_pip(command, logger) File "C:\Program Files\ChimeraX 1.1\bin\lib\site-packages\chimerax\toolshed_utils\__init__.py", line 540, in _run_pip *raise RuntimeError(s)RuntimeError: Looking in indexes: https://pypi.org/simple <https://pypi.org/simple>, https://cxtoolshed.rbvi.ucsf.edu/pypi/ <https://cxtoolshed.rbvi.ucsf.edu/pypi/> * Processing z:\plugin_dl\dist\chimerax_dlstruct-0.1-py3-none-any.whl Requirement already satisfied: ChimeraX-Core~=1.0 in c:\program files\chimerax 1.1\bin\lib\site-packages (from ChimeraX-DLStruct==0.1) (1.1) Requirement already satisfied: numpy~=1.16.4 in c:\users\ymu\appdata\local\ucsf\chimerax\1.1\site-packages (from ChimeraX-DLStruct==0.1) (1.16.6) Requirement already satisfied: torch~=1.7.1 in c:\users\ymu\appdata\local\ucsf\chimerax\1.1\site-packages (from ChimeraX-DLStruct==0.1) (1.7.1) Requirement already satisfied: numpy~=1.16.4 in c:\users\ymu\appdata\local\ucsf\chimerax\1.1\site-packages (from ChimeraX-DLStruct==0.1) (1.16.6) Requirement already satisfied: typing-extensions in c:\users\ymu\appdata\local\ucsf\chimerax\1.1\site-packages (from torch~=1.7.1->ChimeraX-DLStruct==0.1) (3.7.4.3) Collecting quadprog~=0.1.7 Using cached quadprog-0.1.8.tar.gz (269 kB) Requirement already satisfied: Cython in c:\program files\chimerax 1.1\bin\lib\site-packages (from quadprog~=0.1.7->ChimeraX-DLStruct==0.1) (0.29.20) Collecting importlib-metadata~=0.17 Using cached importlib_metadata-0.23-py2.py3-none-any.whl (28 kB) Requirement already satisfied: zipp>=0.5 in c:\users\ymu\appdata\local\ucsf\chimerax\1.1\site-packages (from importlib-metadata~=0.17->ChimeraX-DLStruct==0.1) (3.4.1) *Building wheels for collected packages: quadprog Building wheel for quadprog (setup.py): started Building wheel for quadprog (setup.py): finished with status 'error' Running setup.py clean for quadprog Failed to build quadprog * Installing collected packages: quadprog, importlib-metadata, ChimeraX-DLStruct Running setup.py install for quadprog: started Running setup.py install for quadprog: finished with status 'error' *ERROR: Command errored out with exit status 1: * command: 'C:\Program Files\ChimeraX 1.1\bin\ChimeraX.exe' -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\\Users\\ymu\\AppData\\Local\\Temp\\pip-install-xakoctiw\\quadprog_7cb25d8bb3904ea3b64643e58389ec80\\setup.py'"'"'; __file__='"'"'C:\\Users\\ymu\\AppData\\Local\\Temp\\pip-install-xakoctiw\\quadprog_7cb25d8bb3904ea3b64643e58389ec80\\setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' bdist_wheel -d 'C:\Users\ymu\AppData\Local\Temp\pip-wheel-gloxcthl' cwd: C:\Users\ymu\AppData\Local\Temp\pip-install-xakoctiw\quadprog_7cb25d8bb3904ea3b64643e58389ec80\ Complete output (6 lines): running bdist_wheel running build running build_ext *skipping 'quadprog\quadprog.cpp' Cython extension (up-to-date) building 'quadprog' extension error: Microsoft Visual C++ 14.0 is required. Get it with "Build Tools for Visual Studio": https://visualstudio.microsoft.com/downloads/ <https://visualstudio.microsoft.com/downloads/> * ---------------------------------------- *ERROR: Failed building wheel for quadprog DEPRECATION: Could not build wheels for quadprog which do not use PEP 517. pip will fall back to legacy 'setup.py install' for these. pip 21.0 will remove support for this functionality. A possible replacement is to fix the wheel build issue reported above. You can find discussion regarding this at https://github.com/pypa/pip/issues/8368 <https://github.com/pypa/pip/issues/8368>. ERROR: Command errored out with exit status 1: * command: 'C:\Program Files\ChimeraX 1.1\bin\ChimeraX.exe' -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\\Users\\ymu\\AppData\\Local\\Temp\\pip-install-xakoctiw\\quadprog_7cb25d8bb3904ea3b64643e58389ec80\\setup.py'"'"'; __file__='"'"'C:\\Users\\ymu\\AppData\\Local\\Temp\\pip-install-xakoctiw\\quadprog_7cb25d8bb3904ea3b64643e58389ec80\\setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record 'C:\Users\ymu\AppData\Local\Temp\pip-record-gcrsp7lk\install-record.txt' --single-version-externally-managed --user --prefix= --compile --install-headers 'C:\Users\ymu\AppData\Local\UCSF\ChimeraX\Python37\Include\quadprog' cwd: C:\Users\ymu\AppData\Local\Temp\pip-install-xakoctiw\quadprog_7cb25d8bb3904ea3b64643e58389ec80\ Complete output (6 lines): running install running build running build_ext skipping 'quadprog\quadprog.cpp' Cython extension (up-to-date) building 'quadprog' extension error: Microsoft Visual C++ 14.0 is required. Get it with "Build Tools for Visual Studio": https://visualstudio.microsoft.com/downloads/ ---------------------------------------- ERROR: Command errored out with exit status 1: 'C:\Program Files\ChimeraX 1.1\bin\ChimeraX.exe' -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\\Users\\ymu\\AppData\\Local\\Temp\\pip-install-xakoctiw\\quadprog_7cb25d8bb3904ea3b64643e58389ec80\\setup.py'"'"'; __file__='"'"'C:\\Users\\ymu\\AppData\\Local\\Temp\\pip-install-xakoctiw\\quadprog_7cb25d8bb3904ea3b64643e58389ec80\\setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record 'C:\Users\ymu\AppData\Local\Temp\pip-record-gcrsp7lk\install-record.txt' --single-version-externally-managed --user --prefix= --compile --install-headers 'C:\Users\ymu\AppData\Local\UCSF\ChimeraX\Python37\Include\quadprog' Check the logs for full command output. WARNING: You are using pip version 20.2.2; however, version 21.0.1 is available. You should consider upgrading via the 'C:\Program Files\ChimeraX 1.1\bin\ChimeraX.exe -m pip install --upgrade pip' command.

3 5

Fwd: [Ext] Session Initiation Error
by Tom Goddard 22 Apr '21

22 Apr '21

> From: Alexander Julian > > That did the trick. > > Thank you so much. > > On Thu, Apr 22, 2021 at 11:37 AM Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: > Hi Alexander, > > Your error says it can't import libpython3.7m.so <http://libpython3.7m.so/> the Python language system library. That suggests that you ran your test.py script in a strange way. A few ways to run your Python script are > > $ chimerax test.py > > Don't start a graphical user interface. > > $ chimerax --nogui.py > > Start ChimeraX and after it starts use a ChimeraX command to open the script > > $ chimerax > ChimeraX command "open test.py" > > Tom > > > >> On Apr 22, 2021, at 8:34 AM, Alexander Julian <ajulian(a)hawk.iit.edu <mailto:ajulian@hawk.iit.edu>> wrote: >> >> Good morning, >> >> I am currently trying to create a python script that hides atoms and shows ribbons in a .pdb file. >> >> However, I am getting an error while trying to initialize a session. I've been trying to debug the problem to the best of my ability, but I am unable to figure out the issue. >> >> My code: >> ``` >> import chimerax.core.session as cxsession >> session = cxsession.Session('name') >> ``` >> >> My error: >> ``` >> File "./test.py", line 15, in <module> >> session = cxsession.Session('name') >> File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/session.py", line 437, in __init__ >> self.app_name = app_name >> File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/session.py", line 508, in __setattr__ >> if not name.startswith('_') and self.snapshot_methods(value, base_type=StateManager) is not None: >> File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/session.py", line 535, in snapshot_methods >> from .serialize import PRIMITIVE_TYPES >> File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/serialize.py", line 42, in <module> >> from ._serialize import msgpack_serialize_stream, msgpack_deserialize_stream, PRIMITIVE_TYPES >> ImportError: libpython3.7m.so.1.0: cannot open shared object file: No such file or directory >> ``` >> >> I look forward to your assistance. >> >> Best, >> Alexander >> >> -- >> Alexander T. Julian >> PhD Student, Department of Biology, Microbiology >> Bachelor of Science, Biomedical Engineering, Cell and Tissue Specialization 2021 >> Master of Advanced Study, Chemical Engineering 2021 >> Illinois Institute of Technology >> Chicago, IL 60616 >> Phone (727)-735-7104 >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> >

1 0

Cannot install
by Volodymyr Dvornyk 22 Apr '21

22 Apr '21

Hi, Downloaded and tried to install the package for Ubuntu 20.04 (Linux) 64-bit from your site following the recommendations. My system is Ubuntu 20.04.2 LTS. The system generates an error: "unsupported file ... given on commandLine". Any ideas how to fix this? ________________________________ DISCLAIMER: This electronic mail transmission contains confidential information intended only for the person(s) named. Any use, distribution, copying or disclosure by any other person is strictly prohibited. If you received this transmission in error, please notify the sender by reply e-mail and then destroy the message. Opinions, conclusions, and other information in this message that do not relate to the official business of Alfaisal University shall understand to be neither given nor endorsed by Alfaisal University. The contents of any attachment to this e-mail may contain software viruses, which could damage your own computer system. While "Alfaisal University" has taken every reasonable precaution to minimize this risk, we cannot accept liability for any damage which you sustain as a result of software viruses. You should carry out your own virus checks before opening the attachment.

2 1

Session Initiation Error
by Alexander Julian 22 Apr '21

22 Apr '21

Good morning, I am currently trying to create a python script that hides atoms and shows ribbons in a .pdb file. However, I am getting an error while trying to initialize a session. I've been trying to debug the problem to the best of my ability, but I am unable to figure out the issue. My code: ``` import chimerax.core.session as cxsession session = cxsession.Session('name') ``` My error: ``` File "./test.py", line 15, in <module> session = cxsession.Session('name') File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/session.py", line 437, in __init__ self.app_name = app_name File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/session.py", line 508, in __setattr__ if not name.startswith('_') and self.snapshot_methods(value, base_type=StateManager) is not None: File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/session.py", line 535, in snapshot_methods from .serialize import PRIMITIVE_TYPES File "/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/serialize.py", line 42, in <module> from ._serialize import msgpack_serialize_stream, msgpack_deserialize_stream, PRIMITIVE_TYPES ImportError: libpython3.7m.so.1.0: cannot open shared object file: No such file or directory ``` I look forward to your assistance. Best, Alexander -- *Alexander T. Julian* PhD Student, Department of Biology, Microbiology Bachelor of Science, Biomedical Engineering, Cell and Tissue Specialization 2021 Master of Advanced Study, Chemical Engineering 2021 Illinois Institute of Technology Chicago, IL 60616 *Phone (727)-735-7104*

2 1

specify pseudobonds
by Ruchika Bajaj 17 Apr '21

17 Apr '21

Hi Elaine I am using the contact tool from the structure analysis tool. It is giving me a few pseudobonds and I want to delete a few of them for the picture I am working on. I also tried checking the pseudobond command. So, could you please help me in specifying pseudo bonds and how to delete or hide specified pseudobonds in the figure, instead of all of them. Thanks a lot !! Regards Ruchika

2 3

Exporting DNA Molecules from Chimera X
by AQUILINA Matthew 15 Apr '21

15 Apr '21

Dear ChimeraX users, I’ve recently started using ChimeraX to produce rendered 3D models of DNA nanostructures. I do this through the following process: * Prepare nanostructure as a PDB file. * Import this into ChimeraX. * Arrange visualization settings such as nucleotide representation shape, width etc. * Export .x3d file into Blender for downstream processing. However, there is one issue - the 3D models exported by ChimeraX aren’t grouped into individual objects per nucleotide, so I am not able to easily select nucleotides and colour them in according to their type (A, T, G or C). With the older version of Chimera, these nucleotides are exported as individual objects, but then are given identical names with randomized IDs. This means that setting the nucleotide types is a long manual process of clicking on each resulting nucleotide and naming them individually. Does anyone know of a way to export a 3D model of a DNA structure which also exports the IDs of each nucleotide? This would greatly speed up the process for me to produce and render a DNA structure. Many thanks for your help! Best wishes, Matthew Aquilina -- Matthew Aquilina Precision Medicine PhD Student College of Medicine and Veterinary Medicine & School of Engineering | University of Edinburgh Profile<https://www.ed.ac.uk/profile/matthew-aquilina> | LinkedIn<https://www.linkedin.com/in/matthewaq/> | Twitter<https://twitter.com/matt_aqui> [cid:3C793866-9668-486C-B3DC-D0346CD79675@Home] Mary Brück Building | Colin Maclaurin Rd | EH9 3DW | Scotland | UK The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. Is e buidheann carthannais a th’ ann an Oilthigh Dhùn Èideann, clàraichte an Alba, àireamh clàraidh SC005336.

2 1

MCCOY - coloring a map by local resolution - Rnd 2
by McCoy, William 14 Apr '21

14 Apr '21

Dear Elaine and other Chimera support staff, Thank you for your explanation. Unfortunately, my problem is that I cannot find the tool "Surface Color" in ChimeraX-1.1.1. Here is a screenshot of what I see when I look for it with both .mrc files loaded. From the hyperlink that you provided (https://rbvi.ucsf.edu/chimerax/docs/user/tools/surfacecolor.html) it appears that I could also access "Surface Color" from "Depiction" within tools, but I also cannot find "Depiction" as an option. Is there somewhere else that I should be looking for the "Surface Color" tool? Thanks ahead of time for the help. Sincerely, Bill McCoy William H. McCoy IV, MD, PhD Research Instructor in Medicine Department of Medicine, Division of Dermatology Washington University School of Medicine Saint Louis, MO 63110 The materials in this email are private and may contain Protected Health Information. If you are not the intended recipient, be advised that any unauthorized use, disclosure, copying, distribution or the taking of any action in reliance on the contents of this information is strictly prohibited. If you have received this email in error, please immediately notify the sender via telephone at (314) 540-1512 or by return email. ________________________________ From: Elaine Meng <meng(a)cgl.ucsf.edu> Sent: Tuesday, April 13, 2021 6:47 PM To: McCoy, William <mccoyw(a)wustl.edu> Cc: Elaine Meng <meng(a)cgl.ucsf.edu> Subject: Re: [chimerax-users] coloring a map by local resolution * External Email - Caution * I just sent the question to the whole list already, right above my response (below), so you didn't need to do it.... the reason I gave the address is for your future reference and future correspondence. The moderator is deleting the duplicate question so that people don't have to read the same exact question again. Elaine > On Apr 13, 2021, at 4:40 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > >> On Apr 13, 2021, at 4:17 PM, William.H.McCOy.IV(a)cgl.ucsf.edu wrote: >> >> I can't get the following from relion 3.1 to work: The output is a file called LocalRes/polished/relion_locres.mrc that may be used in UCSF chimera to color the Postprocess/polished/postprocess.mrc map according to local resolution. # This is done using Tools -> Volume data -> Surface color, and then select by volume data value and browse to the resmap file. > > Dear William, > We have a mailing list that is recommended for asking questions, chimerax-users(a)cgl.ucsf.edu (CC'd on this message). > <https://www.rbvi.ucsf.edu/chimerax/docs/contact.html> > > Coloring by local resolution is a fairly common task and I don't know of any reason it wouldn't work. It is not clear what you mean by not working. If you are more specific with your question, we can give more targeted answers. > > First you have to open both mrc files in ChimeraX. Say you opened the map that you want to show as a surface as model #1 and the map with locres values for coloring as model #2. Then in Volume Viewer, you can adjust the isosurface level of map #1 and hide the isosurface of map #2 (or you can hide it using Model Panel, same thing). In Surface Color you would choose the (already open) models: the surface to color is model #1, you want to color it by "volume data value," and the map with values to use for coloring is #2. You can see the help for the tool by clicking its Help button, or view the copy on our website here: > > <https://rbvi.ucsf.edu/chimerax/docs/user/tools/surfacecolor.html> > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > > > > _______________________________________________ > ChimeraX-users mailing list > ChimeraX-users(a)cgl.ucsf.edu > Manage subscription: > https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users ________________________________ The materials in this message are private and may contain Protected Healthcare Information or other information of a sensitive nature. If you are not the intended recipient, be advised that any unauthorized use, disclosure, copying or the taking of any action in reliance on the contents of this information is strictly prohibited. If you have received this email in error, please immediately notify the sender via telephone or return mail.

3 3

coloring a map by local resolution
by Elaine Meng 13 Apr '21

13 Apr '21

> On Apr 13, 2021, at 4:17 PM, William.H.McCOy.IV(a)cgl.ucsf.edu wrote: > > I can't get the following from relion 3.1 to work: The output is a file called LocalRes/polished/relion_locres.mrc that may be used in UCSF chimera to color the Postprocess/polished/postprocess.mrc map according to local resolution. # This is done using Tools -> Volume data -> Surface color, and then select by volume data value and browse to the resmap file. Dear William, We have a mailing list that is recommended for asking questions, chimerax-users(a)cgl.ucsf.edu (CC'd on this message). <https://www.rbvi.ucsf.edu/chimerax/docs/contact.html> Coloring by local resolution is a fairly common task and I don't know of any reason it wouldn't work. It is not clear what you mean by not working. If you are more specific with your question, we can give more targeted answers. First you have to open both mrc files in ChimeraX. Say you opened the map that you want to show as a surface as model #1 and the map with locres values for coloring as model #2. Then in Volume Viewer, you can adjust the isosurface level of map #1 and hide the isosurface of map #2 (or you can hide it using Model Panel, same thing). In Surface Color you would choose the (already open) models: the surface to color is model #1, you want to color it by "volume data value," and the map with values to use for coloring is #2. You can see the help for the tool by clicking its Help button, or view the copy on our website here: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/surfacecolor.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

Re: [chimerax-users] ChimeraX reading cube files
by Elaine Meng 10 Apr '21

10 Apr '21

> On Apr 10, 2021, at 7:54 AM, Carles Serrat Jurado <carles.serrat-jurado(a)upc.edu> wrote: > > Dear Elaine, > Thank you very much for your help. These instructions will certainly be very important for my work. > > There is still something that is not clear to me. My cube files, produced by the NWChem package, include information about the differential density. This appears by default when I open one of these files with the VESTA visualization software (https://jp-minerals.org/vesta/en/) Here I attach the 10 cube files I sent to you just converted to tif images after opening them with VESTA. As you can see, it is not the position of the atoms what evolves, as you already observed, but the differential charge density. > > I don’t know why ChimeraX does not produce the differential densities. If it would do it, then following your kind indications I could make now a movie to see that evolution (I have thousands of cube files to see a quite long time evolution - 5 femtoseconds, actually :-), which is what I am looking for. > > Again, I sincerely thank you for your answers and indications. I understand that probably ChimeraX is not able to read this information from my cube files. > > Best regards, > Carles > > PS: Please no worries about the data I am sending, it is not private so to say, these are tests I am doing at the moment. > PS2: I subscribed to the ChimeraX mailing list, but I don’t manage yet to answer there and attach files, please be free to share my mails however. Dear Carles, From your first message, I mistakenly thought you only wanted to see the atomic coordinates, so I ignored the density part. The instructions I sent before were how to make an atomic trajectory. If the atoms don't change position, then you can ignore most of those long instructions and just make one atomic model and keep showing it at the same time you show the changing density. For example, just open the attached PDB file, carles1.pdb. By default, ChimeraX does show the density from the cube files... that is the blob you see as soon as you open the file. If you mean that you want to see the densities as a series that changes over time, you just need to use the "open" command "vseries" option to tell ChimeraX that it is a volume series. For example, you previously sent a folder containing 10 files named density_subgs.0000030000.cube .... density_subgs.0000039000.cube (numbering increments of 1000). In ChimeraX, the following command opens the 10 files as a single volume series (time series): open [folder location]/density*cube vseries true Now you have a slider to play the series, or you can use the "vseries" command. Screen shot below. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/vseries.html> More about atomic trajectories and volume series: <https://rbvi.ucsf.edu/chimerax/docs/user/trajectories.html> The blob is probably bigger than what you are used to seeing in Vesta. This is just the contour level. To change contour level, you can move the vertical bar on the volume viewer (density map) histogram that automatically appears when you open the data in ChimeraX. <https://rbvi.ucsf.edu/chimerax/docs/user/tools/volumeviewer.html> Your cube files are signed data, so there are two vertical bars, one for the positive contour level and one for the negative contour level. You can drag either bar, and change the color by then clicking on the small color square above the histogram. In the attached screenshot I made the negative one greenish and the positive one magenta. I only see a very small change in these densities as I play the 10 frames. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > > >> On Apr 10, 2021, at 3:10 AM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >> >> Hi Carles, >> Attached is the PDB file from step #3 that you can open as a trajectory as described in step #4. >> Best, >> Elaine >> >> <carles-atomic.pdb> >> >> >> >>> On Apr 9, 2021, at 6:07 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >>> >>> Dear Carles, >>> It took me a couple of days to try that recipe script on your data, sorry about the slow reply. Now I realize there are a few extra steps to convert your data to a trajectory (e.g. with slider to play as movie), so I thought I should share the details with the list: >>> >>> (1) In ChimeraX, I opened your 10 cube files, and then I used the python file in the ChimeraX recipe to create 10 atomic models. >>> <https://rbvi.github.io/chimerax-recipes/gaussian_cube_atoms/gcatoms.html> >>> >>> (2) Then I saved the 10 atomic models as a single PDB file (using ChimeraX menu: File... Save), File type PDB, relative to the first atomic model. Doesn't matter which one you choose as the "relative to" model, however. >>> >>> (3) Then I was going to open that single PDB file as a trajectory. However, there is a bug in the saving that currently prevents it. The bug puts "END" after each atomic structure in the file. So I first needed to text-edit the PDB file to remove all of the "END" lines (but not "ENDMDL"). >>> >>> **I will send you the resulting PDB file in a separate message in case it is private data.** >>> >>> (4) In ChimeraX, I closed all the other models and then opened the new edited multi-model PDB file with the "coordsets" option to make it into a trajectory, for example, command: >>> >>> open carles-atomic.pdb coordsets true >>> >>> However, 10 frames of the trajectory all look exactly the same to me, but far as I know that is a correct conversion of the data from the 10 cube files you sent me. >>> >>> When the bug is fixed (#4487 <https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/4487>), step #3 would not be necessary. >>> >>> I hope this helps, >>> Elaine >>> ----- >>> Elaine C. Meng, Ph.D. >>> UCSF Chimera(X) team >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>> >>>> On Apr 7, 2021, at 9:33 AM, Anthony James Schaefer <tony.schaefer(a)uga.edu> wrote: >>>> >>>> ChimeraX does actually store the atom info in the cube file. Someone asked about this a while ago, and it was mentioned that there's some limitation where the stuff for opening volume data can't load atomic structures or something. I can't find the thread, but Tom Goddard wrote a script to load those atoms into ChimeraX: https://rbvi.github.io/chimerax-recipes/gaussian_cube_atoms/gcatoms.html >>>> >>>>> >>>>>> On Apr 7, 2021, at 7:25 AM, Carles Serrat Jurado <carles.serrat-jurado(a)upc.edu> wrote: >>>>>> >>>>>> Dear Elaine, >>>>>> >>>>>> I am writing because I have problems to plot a cube file with ChimeraX. I would greatly appreciate your assistance. Here I send the only figure I get when I open the cube file with ChimeraX. Also I attach what I would more expect, which is obtained with the software VESTA. >>>>>> >>>>>> My ultimate goal is to make a movie with using different frames. I also send a zipped file with the frames, so that you can see the kind of cube files I am working on. >>>>>> >>>>>> Thank you very much in advance for your support. >>>>>> >>>>>> Best regards, >>>>>> >>>>>> Carles >>>>>> >>>>>> <ChimeraX.png> >>>>>> >>>>>> <VESTA.png> >>>>>> <cube_files.zip> >>>>>> —————————-————————— >>>>>> Prof. Carles Serrat (PhD) >>>>>> Department of Physics >>>>>> UPC - Polytechnic University of Catalonia >>>>>> Colom 11, 08222 - Terrassa >>>>>> Phone: +34 93 739 8137 >>>>>> Mobile: +34 696 738 728 >>>>>> https://donll.upc.edu >>>>>> ——————————————————- >>>>> >>>>> >>>>> _______________________________________________ >>>>> ChimeraX-users mailing list >>>>> ChimeraX-users(a)cgl.ucsf.edu >>>>> Manage subscription: >>>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>>>> >>>> >>>> >>>> _______________________________________________ >>>> ChimeraX-users mailing list >>>> ChimeraX-users(a)cgl.ucsf.edu >>>> Manage subscription: >>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>>> _______________________________________________ >>>> ChimeraX-users mailing list >>>> ChimeraX-users(a)cgl.ucsf.edu >>>> Manage subscription: >>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>> >>> >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu >>> Manage subscription: >>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>> >> > > —————————-————————— > Prof. Carles Serrat (PhD) > Department of Physics > UPC - Polytechnic University of Catalonia > Colom 11, 08222 - Terrassa > Phone: +34 93 739 8137 > Mobile: +34 696 738 728 > https://donll.upc.edu > ——————————————————- > > > > > > > > > > > > > > > > >

2 1

ChimeraX reading cube files
by Elaine Meng 09 Apr '21

09 Apr '21

Hi Carles, We recommend using the chimerax-users(a)cgl.ucsf.edu address (CC'd here) for questions about ChimeraX, unless you have attached data that needs to stay private. ChimeraX reads cube format but only as maps (e.g. density maps, electron localization functions, ...) with values on a grid. It does not read atomic coordinates from the cube format. This is a list of the atomic formats ChimeraX can read -- can you output any of those atomic formats instead of cube? (pdb, mol2, mol, sdf) <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#formats> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#atomic> You can see that "cube" is in the list for volume (map) formats, but not as an atomic format. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#volume> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Apr 7, 2021, at 7:25 AM, Carles Serrat Jurado <carles.serrat-jurado(a)upc.edu> wrote: > > Dear Elaine, > > I am writing because I have problems to plot a cube file with ChimeraX. I would greatly appreciate your assistance. Here I send the only figure I get when I open the cube file with ChimeraX. Also I attach what I would more expect, which is obtained with the software VESTA. > > My ultimate goal is to make a movie with using different frames. I also send a zipped file with the frames, so that you can see the kind of cube files I am working on. > > Thank you very much in advance for your support. > > Best regards, > > Carles > > <ChimeraX.png> > > <VESTA.png> > <cube_files.zip> > —————————-————————— > Prof. Carles Serrat (PhD) > Department of Physics > UPC - Polytechnic University of Catalonia > Colom 11, 08222 - Terrassa > Phone: +34 93 739 8137 > Mobile: +34 696 738 728 > https://donll.upc.edu > ——————————————————-

5 5

Surface caps only colored interactively
by Daniel Asarnow 09 Apr '21

09 Apr '21

Hi, I'm trying to generate a figure using several surfaces colored by map values. If I clip a surface, and then color it, the caps have the correct colors. However, when I do the same thing non-interactively, the caps are uncolored. Am I doing something wrong? view front.cut color sample #1.1 map #1.2 palette cyanmaroon range 2.25,7.0 #surface dust #1.1 size 100 save front_cut.png pixelSize 0.1 transparentBackground true Best, -da

2 5

chimerax python module - LigParGen tutorial
by mdigennaro＠uliege.be 07 Apr '21

07 Apr '21

Dear ChimeraX users, I am trying to follow this tutorial to get the proper residues: http://zarbi.chem.yale.edu/ligpargen/gmx_tutorial.html I have found chimera (0.4.7) as pip module, but it's written in python2 and therefore no longer maintained. Is there a chimerax module I can import? Pychimera is also available and could install it with python2, but it also show compatibility problems with python3 Is DockPrep a separate module? I have found this thread on the chimera forum which doesn't really answer the question: http://plato.cgl.ucsf.edu/pipermail/chimera-users/2014-July/010115.html Generally, how do I get unknown/custom residues (from LigParGen in this case) for Gromacs input files. Thank you for your support Marco ------------------- Marco Di Gennaro University of Liege

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Use symmetry information in Isolde
by Sean Connell 06 Apr '21

06 Apr '21

Hello I have a naive question about using Isolde to build a model into a cryoEM map generated with symmetry (ie. D4). Basically I don't understand how to rebuild a chain and have the changes reflected in the symmetry related chains when using a cryoEM map. Is it possible to use, for example, a NCS file (like symmetry_from_map.ncs_spec) generated by phenix in order to get Isolde to build simultaneously the NCS related chains? Or is there another way build symmetry related chains into a symmetrical cryoEM map? Thanks for any tips you have.

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An issue about chimeraX
by 祗俊生 02 Apr '21

02 Apr '21

Dear expert： I used "chimeraX 1.1 for windows 10 64-bit" to make animation. As can be seen in the figure provided in the attachment, the labels of hydrogen bonding distance overlapped when I played the animation. However, when I used "Tools-Structure Analysis-Contacts" to show the labels of "Contacts", these labels did not exhibit the above-mentioned problem when I played the animation. I wonder how to solve the problem of the label overlap regarding hydrogen bonds because I want to make a movie to show all of the hydrogen bonds. Moreover, I want to download "chimeraX 1.0 for windows 10 64-bit", but I can't find the download address of the old version. Many thanks!

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Re: [chimerax-users] Displaying silhouette around specific visual elements
by Tom Goddard 31 Mar '21

31 Mar '21

Hi Gustavo, Glad you noticed the smoothness of the surface. I made it smoother than the default. The surface came from the molmap command which computes a density map from the atomic model. That command uses a density map grid spacing of 1/3 the requested resolution by default, but I specified an extra option that used a grid spacing 1/8 of the resolution: open 2gbp molmap #1 8 gridSpacing 1 Also if you are doing this with a big molecule (100,000 atoms) the density map created may be very large and may be shown subsampled so the surface looks coarser. Make sure to set the "step" to 1 in the Volume Viewer panel so that it uses the full resolution of the computed map instead of step 2 which would use only every other grid point. One more pro tip about that image composition example. It only worked nicely because the atomic structure was completely behind the surface, so I could layer the surface on top. If part of the atomic model was behind and part in front (for example with a cryoEM map surface), then the layering would not work well -- the composite image would have the surface in front everywhere. Elaine's selection highlight approach can handle that situation with correct occlusions but the edging is not as nice as silhouettes. Tom > On Mar 31, 2021, at 1:00 PM, de Miranda Seabra, Gustavo <seabra(a)cop.ufl.edu> wrote: > > Hi Tom, > > This looks beautiful! Just one tangential question: How do you get such a smooth surface? Can you share the exact commands you gave? > > Thanks! > > -- > Gustavo Seabra > Assistant Scientist > Center for Natural Products, Drug Discovery and Development (CNPD3) > Department of Medicinal Chemistry > College of Pharmacy > University of Florida, Gainesville, FL, USA > From: ChimeraX-users <chimerax-users-bounces(a)cgl.ucsf.edu <mailto:chimerax-users-bounces@cgl.ucsf.edu>> on behalf of Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Tuesday, March 30, 2021 8:55 PM > To: Andre LB Ambrosio <andre(a)ifsc.usp.br <mailto:andre@ifsc.usp.br>> > Cc: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>> > Subject: Re: [chimerax-users] Displaying silhouette around specific visual elements > > [External Email] > Hi Andre, > > If you are willing to go to a little trouble you can get silhouettes on an atomic model beneath a transparent surface that has no silhouettes. You first save an image of the atomic model with silhouettes with no surface, then save an image of the transparent surface with no atomic model and no silhouettes, then overlay the second image on the first in a photo editor like Gimp. Below is Elaine's example done this way. The command to save the surface image with transparency for overlaying is "save transpsurf.png transparentBackground true". > > Tom > > Overlay of two images. > > > Atomic model image > > > Transparent surface image > > >> On Mar 30, 2021, at 3:11 PM, Andre LB Ambrosio <andre(a)ifsc.usp.br <mailto:andre@ifsc.usp.br>> wrote: >> >> Dear Elaine, that is excellent! It is the visual effect I was looking for indeed. >> Thank you very much for this and thank you Tom for the very detailed response and for the feature request ticket. >> Andre. >> >> Em ter., 30 de mar. de 2021 às 15:59, Elaine Meng <meng(a)cgl.ucsf.edu <mailto:meng@cgl.ucsf.edu>> escreveu: >> Hi Andre, >> Sometimes you can approximately "fake" this effect by using the selection outline. It is not the same, however, as silhouettes; it will only go around the outside perimeter of the selected item(s). For example, if I have a molecule inside a map surface, I can make the surface transparent, select the atomic structure, and make the selection outline color black etc. as in these commands, resulting in the appearance in the attached image. >> >> open 2gbp >> molmap protein 8 >> trans 70 >> view >> set bgColor white >> select @* >> graphics selection color black >> >> 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 25, 2021, at 8:23 PM, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >>> >>> Hi Andre, >>> >>> It is not currently possible to display silhouettes on some models and not others. >>> >>> Several people have wanted this but I think it is complex to achieve. The silhouettes show boundaries where the depth in the entire scene changes abruptly. In order to have per-model silhouettes the ChimeraX GPU shader programs would need to compute an additional depth buffer separately for each model. Also the silhouette edges are not currently drawn at a specific depth. If per-model silhouettes were supported a stick model with silhouettes beneath a transparent surface needs to draw the silhouettes under the transparent surface so knowing the depth of the silhouette edge becomes important. When not using silhouettes the shader programs need to not compute the extra per-model depth buffers otherwise it would slow down rendering even when not being used. Adding these additional complexities to already complex graphics rendering shader programs have so far made this feature out of reach for our one graphics rendering developer (me). >>> >>> I made a feature request for per-model silhouette edges and perhaps in the future we will find a simpler way to implement it that makes it feasible. >>> >>> https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/4420 <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.rbvi.ucsf.edu_trac…> >>> >>> Tom >>> >>>> On Mar 25, 2021, at 10:09 PM, Andre LB Ambrosio <andre(a)ifsc.usp.br <mailto:andre@ifsc.usp.br>> wrote: >>>> >>>> Dear all, >>>> >>>> I wonder if it's possible to display silhouettes selectively in the same figure; for instance, displaying silhouettes only on structure representation (around sticks, spheres, cartoons and so on), but not around the maps or volumes that surround them. >>>> Many thanks in advance, >>>> >>>> Andre >>>> _ >> >> >> -- >> Andre LB Ambrosio >> Associate Professor, IFSC/USP - Brazil >> www.ifsc.usp.br/alba <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ifsc.usp.br_alba&d=…> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://urldefense.proofpoint.com/v2/url?u=https-3A__plato.cgl.ucsf.edu_mai…>

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Displaying silhouette around specific visual elements
by Andre LB Ambrosio 30 Mar '21

30 Mar '21

Dear all, I wonder if it's possible to display silhouettes selectively in the same figure; for instance, displaying silhouettes only on structure representation (around sticks, spheres, cartoons and so on), but not around the maps or volumes that surround them. Many thanks in advance, Andre

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Re: [chimerax-users] [Chimera-users] Debug
by 안예림 30 Mar '21

30 Mar '21

As soon as I start Chimera, the error message appears. I don't know how to report a bug to you. help me -----Original Message----- From: "Eric Pettersen"<pett(a)cgl.ucsf.edu> To: "안예림"<cp7617(a)naver.com>; Cc: <chimera-users(a)cgl.ucsf.edu>; Sent: 2021-03-30 (화) 03:36:23 (GMT+09:00) Subject: Re: [Chimera-users] Debug You should start Chimera and immediately use Help→Report A Bug to send a bug report to us, with a short description of the problem like you provided here. That will automatically provide us with many details about the machine you are using and the version of Chimera you are running. We can carry on from there, since I imagine this problem is only affecting you and therefore other people on this mailing list wouldn't want to get mail about all the details of this problem. --Eric Eric Pettersen UCSF Computer Graphics Lab On Mar 28, 2021, at 10:28 PM, 안예림 <cp7617(a)naver.com> wrote: Hi I have tried to make a movie of MD simulation by Chimera. I could be done one time, then for other MD’s it exits abnormally with the code -1073741819. Even I have decreased the size of .xtc file, it exits abnormally yet. Please check my capture picture. I have reinstalled chimera, but the problem did not resolve.What should I have to do ? I need your assistant. Thanksbe <20210329_142325.png>_______________________________________________ Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users

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xchimera multiscale model
by Ana Sofia Ramos 29 Mar '21

29 Mar '21

Hi, I am having some difficulties in using xchimera, and I would like to ask you if you could help me. I want to make a representation of a virus-like nanoparticle using the pdb 1HQK. I have searched in the tutorial of xchimera but I could not find the general instructions, but I found them in the tutorial of chimera (multiscale model), however, the options are not present in my installation xchimera (and also in my installation of chimera). Then, I thought that maybe you could tell me how to make it in xchimera. Thank you very much for your attention. Kind regards, Ana

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Rotate PDB file around euler angles in ChimeraX
by Vorländer,Matthias Kopano 26 Mar '21

26 Mar '21

Dear all, So, I am working with a tomogram and refined subtomogram average and would like fit all copies of the molecule, represented as a pdb file, back into the tomogram at all positions where it was found. In practice this means to translate the pdb file to specific coordinates of a reference volume (tomogram) and then rotate it around 3 euler angles defined in a relion star file. I figured out the translation part (thanks to your help), but for the rotation I could only find this script (https://plato.cgl.ucsf.edu/trac/chimera/attachment/wiki/Scripts/eulermove.py) for chimera which allows to rotate a volume around the euler angles and then resample the transformed volume and save it. While a workaround would be to do the operation with the volume in chimera, then fit the pdb file in the transformed volume, and then save the transformed pdb file, and then load everything back in chimera, the manual fitting of the pdb would become very laborious for several hundred copies. So ideally, I would like to adapt the eulermove.py script that I linked to i) work in ChimeraX and ii) work with pdbs instead of volumes. Unfortunately I have zero coding experience… Any help would be much appreciated! Best, Matthias

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RR distance maps
by William S Wang 26 Mar '21

26 Mar '21

Is there implementation of RR distance maps from chimera?

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generating icosahedron from pentamer
by Moustafa, Ibrahim M. 25 Mar '21

25 Mar '21

Dear all, I want to generate icosahedral structure from a pentamer (chains A-E). When I use the command: sym #1 i,222 coordinateSystem #2 center #2 It generated 5 copies, icosahedron for each chain. What I'd like to build is just 12 copies of the pentamer in an icosahedral sym. How to do that in ChimeraX? Thanks, Ibrahim

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Custom Palette
by Abhilash Padvannil 25 Mar '21

25 Mar '21

Hi, I am wondering if there is a way to create custom palettes for use in ChimeraX. Please suggest. Thanks Regards Abhilash.

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Making New Bonds between two molecules in ChimeraX
by Steven Truong 25 Mar '21

25 Mar '21

Dear ChimeraX Admins and Elaine, Hello, I was wondering if ChimeraX now has a “bond” command. I saw an inquiry like this in the mailing list archives (https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2020-April/001029.html) but it seems like bond is still not an official functionality. When I switched over to Chimera and tried using the “bond” command, I get the error “Cannot form covalent bond joining two molecules,” even though I’ve saved all of the molecules into one PDB file. Is it because Chimera still sees these two sub-models as un-joinable? My command looks something like: "bond #0:61.A@ND2 #0.1:1222.X@C1”. For further context, we are trying to script orienting/bonding residues to glycans. We’ve been able to figure out aligning and orienting the glycans quite well with the scripts alone (.py scripts), but it seems like we’ll have to find another way to make bonds between the proteins/glycans. Do you have any suggestions? Ideally, we’d also keep as much of the pipeline in ChimeraX, but if it’s necessary, we could further pursue the ChimeraX+Chimera route. Thank you for your help! Many thanks, Steven Truong sdt45(a)cam.ac.uk<mailto:sdt45@cam.ac.uk> Cambridge University

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SwissSidechain equivalent for ChimeraX
by Madeline Grace Rollins 24 Mar '21

24 Mar '21

Hi all, I would like to mutate a serine residue to phosphoserine for one of the proteins I am working with. I have used SwissSidechain in Chimera to do this in the past, but I was wondering if there is an equivalent module like SwissSidechain but for ChimeraX? I tried downloading the SEQCROW bundle for structure editing, but I couldn't find the same range of sidechain derivatives. If not, can you use SwissSidechain in ChimeraX? I apologize in advance if this question has been asked already. Thank you, Madeline

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Questions about focal length of camera in ChimeraX
by Bin Shi 24 Mar '21

24 Mar '21

Thanks very much for your software so that I can specify the camera position and then take a snapshot. However, I can't find the information on the focal length of the virtual camera. I am using mono (default) – monoscopic with perspective (apparent size decreasing with distance from the viewer), and I didn't see any details about the camera intrinsics. Regards, Bin ----------------------------------------------------------------------------------------------- Department of Materials Science and Engineering, University of Toronto Email: binmse.shi(a)mail.utoronto.ca

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Re: [chimerax-users] VR Support
by Tom Goddard 24 Mar '21

24 Mar '21

Hi Gökhan, Your Nvidia RTX 3090 should give the best performance possible with current GPUs. There was a shortage of high-end graphics card in 2020 and supply continues to far outpace demand with popular cards priced 2 to 3 times their suggested retail price. For instance your RTX 3090 has a suggested price of $1500 but currently is priced over $3000. This may not improve until 2022 according to news reports. This may be the biggest problem in getting a new molecular visualization computer setup for VR. https://www.theverge.com/2021/3/23/22345891/nvidia-amd-rtx-gpus-price-scalp… <https://www.theverge.com/2021/3/23/22345891/nvidia-amd-rtx-gpus-price-scalp…> I have not tried the HP Reverb G2 virtual reality headset. I know people were excited about the 2160 by 2160 pixels per eye resolution -- for comparison a Valve Index headset has 1440 by 1600 pixels. But reports said the hand-controller tracking with the Reverb G2 was below current VR standards. ChimeraX and any SteamVR application will work with any hand controllers. I have used ChimeraX VR with other Windows Mixed Reality controllers with a Samsung Odyssey headset with no problems. I've also used it with various other controllers with no problem: Vive Pro, Vive, Oculus Rift S, Oculus Rift, Oculus Quest. ChimeraX won't take advantage of the many extra inputs on Valve Index hand controllers. Nanome is a VR molecular visualization application funded by venture capital -- so they of course will need to charge plenty of money once that VC money runs out. I expect they will mostly be aiming their features at pharmaceutical company needs. I don't know if Nanome has any atomic model refinement capabilities. Tom > On Mar 23, 2021, at 12:11 AM, <tolung.bio(a)gmail.com> <tolung.bio(a)gmail.com> wrote: > > Hi Tom, > > Thanks for the prompt response. > > My responses are below. > > Cheers, > > Gökhan > > > > From: Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> > Sent: Tuesday, 23 March 2021 5:49 PM > To: tolung.bio(a)gmail.com <mailto:tolung.bio@gmail.com> > Cc: Tristan Croll <tic20(a)cam.ac.uk <mailto:tic20@cam.ac.uk>>; ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu <mailto:chimerax-users@cgl.ucsf.edu>>; Simon Brown <simonb(a)uow.edu.au <mailto:simonb@uow.edu.au>>; James Bouwer <jbouwer(a)uow.edu.au <mailto:jbouwer@uow.edu.au>> > Subject: Re: [chimerax-users] VR Support > > Hi Gökhan, > > ISOLDE works in VR in a minimal way -- you can tug on atoms. Here's a little video showing that in ChimeraX 1.1. > > https://www.rbvi.ucsf.edu/chimerax/data/isolde-vr-mar2021/isolde_vr.mp4 <https://www.rbvi.ucsf.edu/chimerax/data/isolde-vr-mar2021/isolde_vr.mp4> > > I turned off depth cue and clipping with commands "light depthcue off" and "clip off" otherwise it clips to a slab which keeps moving as I move my head. I click a VR button on the ISOLDE panel tug atoms mouse mode icon to assign the VR button. I wouldn't say this makes ISOLDE usable in VR. For instance I don't have a way to move the roaming contour mesh region which normally stays in the middle of the screen. But it is enough to play around a bit. I was using a GTX 1080 Ti graphics card. Both the VR and ISOLDE molecular dynamics are running on the graphics card so this puts heavy demand on the card. For simulating just a region around a residue it was reasonably smooth. > > Thanks for the tips to get it to work with ISOLDE. I have a 3090 to play with (which recently replaced my trusty 1080) that should have significantly better performance than the 1080 Ti. Let’s see how it goes… > > I would like to make ISOLDE work well in VR. I think it is the perfect VR application where you really benefit from the best 3D perception possible and the 6-degree-of-freedom hand controllers for moving atoms around is much better suited than a mouse. > > ABSOLUTELY, and I cannot wait for that day that I’ve been waiting for since I started working on structures, to come… > > VR resolution has not been a major issue for use in molecular visualization. We have been using Vive Pro headsets that have adequate resolution for a few years now. A Valve Index headset is probably the best choice for molecular visualization right now. People also use Quest 2 with link cable. > > I have an HP Reverb G2 that recently replated my original HTC Vive. I am quite disappointed with it so far, and was wondering whether I should’ve gone for an Index. However, Index is not sold in Australia (and therefore would have required having one shipped from the US, which means no warranty here and expensive shipping). That was one of the reasons for going for the G2, and I have already used that warranty, since the first unit they sent died after minutes of first use! > > Do you think ChimeraX+ISOLDE should work with the WMR controllers that come with the G2, or is the current code specific to the Vive controllers? > > The big problem is it would take many developer years of effort to have decent user interfaces in VR. The furthest along on this for molecular visualization is Nanome -- you should check out their molecular VR. We continued to develop ChimeraX VR including multi-person VR. > > I have used Nanome’s one of the earliest versions, but it looks like they’re locking more and more of its features for free users based on my most recent try. ☹ Does it work as well as ChimeraX+ISOLDE in refining models? > > Tom > > > > >> On Mar 22, 2021, at 9:18 PM, <tolung.bio(a)gmail.com <mailto:tolung.bio@gmail.com>> <tolung.bio(a)gmail.com <mailto:tolung.bio@gmail.com>> wrote: >> >> Hello Tristan and the Chimera team, >> >> I have been using ChimeraX in VR: fantastic! >> >> However, ISOLDE was not working in VR, unfortunately. >> >> Is there a fix/workaround currently available to get ISOLDE running in VR? >> >> Is there ongoing work on making ISOLDE VR compatible? >> >> Also: 1) are there any advantages of using a Quadro card over a consumer-line card for ChimeraX VR? and 2) is there a recommended minimum system spec for getting high-enough frame rates in VR with large models? We are planning to put together a new system soon for molecular visualization and modelling, hence the questions. >> >> Now that there are VR headsets with high-enough resolution (such as the HP Reverb G2) that allow reading smaller text and finer details in VR, I am hoping that the molecular visualization and modelling software will start providing built-in easy-to-use support for these devices. I applaud ChimeraX team for leading in this space (no pun intended 😊). >> >> Best, >> >> Gökhan >> >> _______________________________________________ >> ChimeraX-users mailing list >> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >> Manage subscription: >> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users> >

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Re: [chimerax-users] movie in ChimeraX
by Elaine Meng 24 Mar '21

24 Mar '21

> On Mar 23, 2021, at 5:04 AM, Ruchika Bajaj <phd.ruchika(a)gmail.com> wrote: > > Hi Elaine > I am trying to figure out two things. Could you please help me with this? I would appreciate your help. > 1. I have two structures. The first one doesn't have a ligand and the second one has two ligands. I am trying to make a movie with these steps. 1) first structure, 2) two ligands are coming or flying in the picture, 3) then the 2nd structure with two ligands. However, when I am trying to make the morph between the first and second structure, it doesn't show any ligand. I did check the following link, where it discusses that both structures should have ligands to include it in the morph. So, my question is how should I include the ligand ? Could you please explain me with command usage? Thanks !! > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#pairing> > 2. I heard that frames/sec rate could be increased to smoothen steps in movies. I checked the maxFrameRate command. However, I don't know the usage. Could you please help me with that ? > Thanks a lot for your help !! Your prompt response would help me to proceed further. > Regards > Ruchika Hi Ruchika, Please send questions to chimerax-users(a)cgl.ucsf.edu (if you are using ChimeraX) or chimera-users(a)cgl.ucsf.edu (if using Chimera) rather than my individual address, or else they may not get answered. (1) as explained here <https://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#pairing> morph only contains the atoms that are the same in both start and end structures. You can show ligands but because they are not included in the morph model, you have to display the ligand(s) from the original model (or an additional copy of the original model) along with the protein in the morph model. Moving them to different positions is even more complicated than showing/hiding. There is a Chimera tutorial that covers this, and what you would do with ChimeraX is similar except that ChimeraX "view" is used to save and restore positions instead of the Chimera commands "savepos" and "reset": <https://www.rbvi.ucsf.edu/chimera/data/tutorials/movies08/moviemaking.html> (2) if you mean you want more steps in the morph (more gradual change) then you would use the "frames" option in the morph command. Probably that is what you want. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html#top> However, if you really mean you wanted movie framerate, then it is the "framerate" option of the "movie encode" command. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/movie.html#encode> 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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VR Support
by tolung.bio＠gmail.com 22 Mar '21

22 Mar '21

Hello Tristan and the Chimera team, I have been using ChimeraX in VR: fantastic! However, ISOLDE was not working in VR, unfortunately. Is there a fix/workaround currently available to get ISOLDE running in VR? Is there ongoing work on making ISOLDE VR compatible? Also: 1) are there any advantages of using a Quadro card over a consumer-line card for ChimeraX VR? and 2) is there a recommended minimum system spec for getting high-enough frame rates in VR with large models? We are planning to put together a new system soon for molecular visualization and modelling, hence the questions. Now that there are VR headsets with high-enough resolution (such as the HP Reverb G2) that allow reading smaller text and finer details in VR, I am hoping that the molecular visualization and modelling software will start providing built-in easy-to-use support for these devices. I applaud ChimeraX team for leading in this space (no pun intended 😊). Best, Gökhan

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Move model to specific coordinates of reference model
by Vorländer,Matthias Kopano 19 Mar '21

19 Mar '21

Hi there, I am trying to place a model (volume) at specific coordinates of a second volume (the first model is a map and the second model is a tomogram). I have managed to place a sphere at the desired position, but I can’t figure out how do this with a volume file. Example for placing the sphere: shape sphere radius 100 center 5243.80,3103.88,1086.01 coordinateSystem #1 How can I achieve the same but placing a volume at the desired location? Thanks a lot, Best, Matthias

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building peptides in Chimera/ChimeraX
by Elaine Meng 18 Mar '21

18 Mar '21

Hello Ishita, Your question was forwarded. I'm CC'ing chimerax-users(a)cgl.ucsf.edu (which is the recommended address for asking ChimeraX questions, for future reference). Peptide-building in ChimeraX (and Chimera) does not predict the structure, it simply uses whatever angles you choose in the Build Structure tool. So the reason it looks like a helix is that you told it to use the helix phi,psi angles. ChimeraX build structure: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/buildstructure.html#start> In the paper figure, it says that the indolicin structure is PDB 1g89 ... so if you want it to look like that, just open 1g89. In the legend it says structures generated by Chimera, but apparently they just mean that images of the structures (from the PDB) were generated by Chimera. 1g89 is an NMR ensemble of 16 structures, so they apparently just chose one of the structures to show and hid the others. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > -------- Forwarded Message -------- > Subject: Request regarding ChimeraX (From UC Davis) > Date: Wed, 17 Mar 2021 02:04:17 +0000 > From: Ishita M Shah <imshah(a)ucdavis.edu> > > Dear Dr. Ferrin, > I’m a Project Scientist at UC Davis and the newest user of ChimeraX. > I have a few questions regarding peptide secondary structure generation using ChimeraX. Would you please connect me to someone who could spare a few minutes to walk me through? > > Specifically, when I look up the secondary structure of Indolicidin (generated using Chimera) _ image attached from publication (it shows an extended structure), whereas, using Tools -> Structure editing -> Build Structure -> Start Structure -> Peptide/ Input sequence, the image I get is completely different (attached .bmp file). I really have basic requirements of prediction of secondary structures of peptides (and was using Indolicidin as an control) prior to exploring more. > > I apologize if this information regarding the use of ChimeraX for this purpose is readily available and that I could just be unaware of it. Any advice you can offer is highly appreciated. > > Best, > ishita. > > Ishita M. Shah, PhD > Associate Project Scientist > Associate Director, Microbial Programs > Foods for Health Institute > Department of Food Science and Technology > University of California Davis > 1221 Robert Mondavi Institute, South > Davis, CA 95616 > Phone: (530) 754-7962 > > https://ffhi.ucdavis.edu/people/ishita-shah > https://www.linkedin.com/in/ishita-m-shah-ph-d-a6a9664/ >

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Re: [chimerax-users] Global Diffusion Tensor Models
by Tom Goddard 17 Mar '21

17 Mar '21

Hi Arun, I see from the image you sent that the diffusion ellipsoid script I sent you gave the wrong ellipsoid orientation -- it was using the inverse of the rotation. Here is the correct ChimeraX script which I have also put on the ChimeraX Recipes web site: https://rbvi.github.io/chimerax-recipes/ellipsoid/ellipsoid.html <https://rbvi.github.io/chimerax-recipes/ellipsoid/ellipsoid.html> Tom > On Mar 17, 2021, at 12:23 PM, Gupta, Arun <Arun.Gupta(a)warwick.ac.uk> wrote: > > Dear Tom, > > I think this is what you referring w.r.t to orientation. I have also overlaid the ROTDIF generated output " Tensor axes " on the protein PDB in the attached pic. Although, the ellipsoid shape model representation doesn't looks great. > > Best Regards > > Arun >

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How to produce a multiple sequence alignment
by Luca Pellegrini 17 Mar '21

17 Mar '21

Hello, I have superposed several similar structures with Matchmaker, and now would like to obtain a structure-based multiple sequence alignment. In Chimera, Matchmaker has a nice button ‘After superposition, compute structure-based multiple sequence alignment’. ChimeraX produces all pairwise alignments with the reference structure, but how do I obtain a single alignment with all my sequences? Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA UK

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Global Diffusion Tensor Models
by Gupta, Arun 16 Mar '21

16 Mar '21

Dear ChimeraX team, I am interested in generating Global diffusion tensor geometry models such as Prolate, Ellipsoid, Oblate or Sphere with overlaid protein PDB or structure of my interest. (As shown in attached pic). I am using diffusion tensor prediction module provided in ROTDIF software (http://gandalf.umd.edu/FushmanLab/pdsw.html) to generate an ellipsoid diffusion tensor of a protein molecule of my interest. Is it possible that I can use ROTDIF generated output (Which is in Pymol output format, please find attached ) to open in ChimeraX with my protein PDB, to render such representative figure ? Thanks!!! Arun Arun Gupta PhD, MRSC Research Fellow Challis & Lewandowski Group Chemistry Department University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

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Blast Protein not working
by Moradkhan, Tiglath A 16 Mar '21

16 Mar '21

Hi I found what the problem is. I forgot to blast my sequence. But when I run the blastprotein tool I get the following error: ValueError: not enough values to unpack (expected 2, got 1) File "C:\Program Files\ChimeraX 1.1\bin\lib\site-packages\chimerax\blastprotein\pdbinfo.py", line 206, in fetch_info entry, auth_cid = pcid.split('_') See log for complete Python traceback. I would be very grateful for your help. Thank you Tiglath

2 1

Question about modelling
by Moradkhan, Tiglath A 15 Mar '21

15 Mar '21

Hi For some reason when I try to model using ChimeraX it cuts off the first two amino acid residues of the N-terminus. I'm trying to model dimeric sea otter Apo A-I using the pdb structure of 3R2P as a template. The sea otter sequence is: DEPQSPWDRVKDLATVYVDVVKDGGRDYVAQFEASA LGKQLNLKLLDNWDSLSSTVTKLREQIGPVTQEFWDNLEKETEALRQEMSKDLEEVKQKV QPYLDEFQKKWHEEVELYRQKVAPLGAELREGARQKLQELQEKLTPLGEELRDRARTHVD ALRAQLAPYSDQLRERLASRLQALK But the template does not contain the first two amino acid residues. When I model the sea otter protein, it doesn't include the first two amino acids. I'm not sure why it's doing that. I would be very grateful for your help. Thanks Tiglath

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radial coloring cryo map
by Moustafa, Ibrahim M. 15 Mar '21

15 Mar '21

Dear all, I am trying to color a cryoem map radially in ChimeraX (to get something similar to surface color by radius in chimera). I used the following comand: color radial #model However, the map is colored from one side to the other instead of radial coloring starting from the center. I tried to specify the center of the screen as 0,0,0 but that did not help. What is the correct command/options to do radial coloring in ChimeraX? Thanks for help, Ibrahim

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pause/wait read user input in chimerax script
by andrew 13 Mar '21

13 Mar '21

Greetings, I would be grateful for help with a script. I made a .cxc script. Now, I would like to show somebody the steps, one by one as in I download this [return] I select that [return] colour these [return] but I cannot see how to insert a pause/wait or something that waits on keyboard input. I did try to insert a "runscript" and put some lines in a python script that reads from the keyboard, but it looks as if chimerax has redirected the script's stdin. I have a feeling, that if I knew what I was doing, I could put another line in the python script "import chimerax.core" and read until the next newline from the command line. Is there a way to pause after each line in a script ? Many thanks for any advice.

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Placement of markers after translation
by Helge Paternoga 09 Mar '21

09 Mar '21

Dear ChimeraX team, I have a question regarding the placement of markers. I am currently trying to extract densities from cryo-EM maps for figure preparation. Therefore, I am using markers to colour any density that is not part of what I want to extract and then split the map accordingly. I noticed that when I translate a markerset, e. g. by using "view position" with "sameAsModels", new markers are not placed at the cursor position, but instead are transformed according to the translation of the whole markerset. Therefore, to move markers, I have to use the "move marker" command on each marker separately. I would like to know if this behaviour is intented and if it can be switched somehow to place markers at the cursorposition even after translation of the markerset. Ultimately, I would like to re-use defined markersets for extracting (or "cleaning") the same invariant components of my maps. But the current behaviour makes it nearly impossible to add new markers for touch-ups after opening and aligning a markerset. Best, Helge

2 1

Volumes
by Colton Carlson 09 Mar '21

09 Mar '21

Hello, I am just wondering if ChimeraX has added the ability to colour surfaces based on the values of a different surface? That is, input 2 cube files, then colour one cube file based on the values of the other. It is available in the other version of chimera, but the only information I could find on this was from 2018 and said it was not yet implemented in ChimeraX. Thanks a bunch! Colton

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Re: [chimerax-users] ChimeraX - defattr Problems
by Elaine Meng 08 Mar '21

08 Mar '21

Hi Harsh, Sorry, I don't know the answer, so I'm CC'ing the chimerax-users(a)cgl.ucsf.edu list. In general, please use the chimerax-users(a)cgl.ucsf.edu address to ask us questions unless your message contains private data. It allows others to answer or to learn from the answers, serves as a record of our service, and is searchable later. Also, when you get a traceback, it is sometimes better (than sending mail directly) to use the menu: Help... Report a Bug and attach any files needed to reproduce the problem, as well as including a short description of what you did and your e-mail address if you want feedback. That will automatically send us information about platform, version, etc. Thanks, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Mar 6, 2021, at 7:25 PM, Harsh Srivastava <hrs4853(a)rit.edu> wrote: > > Hello Dr. Meng, > > I hope this message finds you well. I am receiving the following error when attempting to load an external attribute file into ChimeraX using the defattr command as follows: > > defattr /Users/harsh/Downloads/attfile.defattr > > 1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/atomic/attr_registration.py", line 90, in register > type_str(prev_attr_type), type_str(attr_type))) > chimerax.atomic.attr_registration.RegistrationConflict: Registration of attr 'deltaKL' with Residue by defattr command conflicts with previous registration by defattr command due to differing value types (int vs. float) > > chimerax.atomic.attr_registration.RegistrationConflict: Registration of attr 'deltaKL' with Residue by defattr command conflicts with previous registration by defattr command due to differing value types (int vs. float) > > File "/Applications/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/atomic/attr_registration.py", line 90, in register > type_str(prev_attr_type), type_str(attr_type))) > > Below is an excerpt of the attribute file following the rules outlined on the web documentation. It might not be apparent on email, but the format of the values is (tab)(residue)(tab)(value). > > attribute: deltaKL > recipient: residues > :1 0.23 > :2 0.23 > :3 0.23 > :4 0.27 > :5 0.19 > :6 0.06 > :7 0.1 > :8 0.46 > :9 -0.44 > :10 0.15 > :11 0.32 > :12 0.05 > :13 -0.6 > :14 -0.4 > :15 -0.35 > :16 0.2 > :17 0.14 > > I receive the same error consistently where ChimeraX tells me there is a conflict when registering the attribute despite having never registered a deltaKL attribute to the structure. > > Would you kindly be able to advise? > > Kindly, > Harsh > -- > Harsh Srivastava > Rochester Institute of Technology > Bioinformatics and Computational Biology > hrs4853(a)rit.edu > >

2 1

Getting rid of a gap in a helix ribbon
by Luca Pellegrini 08 Mar '21

08 Mar '21

Hi, The cartoon drawing of one helix in my structure has a gap in the middle, where it is drawn as a coil. I would like to draw the whole helix as a continuous ribbon. If I select the two consecutive residues at the gap and type: 'setattr sel res ss_type 1' the gap remains. So it looks like the residues at the gap are already helical, as the C-end and N-end residues of two consecutive helices. This looks trivial to fix but I can’t figure it out at the moment… Thanks for your help. Best wishes, Luca Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA UK

2 3

Displaying multiple sequences during alignment
by Y. Mutum 08 Mar '21

08 Mar '21

Hi I have a very quick query. I opened up 3 models - 3cx5, 2qjp and 1zrt in ChimeraX. I was thinking of aligning on one of the chains and looking at the global-sequence-alignment. >>> match #3/C #2/A to #1/C showAlignment true The sequence alignment opens up as pairwise sequence alignement, in 2 separate windows for each of the 2 pairs. Picture attached. Rather, is there a way to get all 3 sequences aligned together, not separately? I tried looking up at other options, but I think I am missing out something somewhere. Thanks Yaikhomba

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Re: [chimerax-users] Map Coloring in ChimeraX
by Tom Goddard 05 Mar '21

05 Mar '21

Hi Jagannath, Here's a video showing how to use the ChimeraX color zone tool to color a cryoEM so each protein has a different color. https://youtu.be/zU3Xb6LRFco <https://youtu.be/zU3Xb6LRFco> Tom > On Mar 5, 2021, at 11:09 AM, Jagannath Maharana <jmbhu7(a)gmail.com> wrote: > > Dear Tom, > Greetings of the Day. I'm Jagannath, a PhD student, IIT Kanpur, India. I'm truly a fan of your program and it's amazing potential in creating beautiful illustrations. Specially the CryoEm maps. I had a query regarding that. I wanted to colour different domains differently in a single map. I've been trying hard for this but unable to figure it out. I'd really appreciate if you could extend your help regarding this. For your reference I've provided a picture. > > Looking forward to hearing from you > Best Regards > Jags. > PhD Student > GPCR biology lab > IIT kanpur, India > > > <Screenshot_2021-03-06-00-37-33-325_com.android.chrome.jpg>

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Re: [chimerax-users] trouble with importing chimerax module
by Tom Goddard 05 Mar '21

05 Mar '21

Hi Greg, ChimeraX like Chimera includes Python within the application. So the normal way to run a ChimeraX Python script is to just open it in ChimeraX for example with the open command "open myscript.py" or you can run ChimeraX from a shell without a graphical user interface and have it run the script chimerax --nogui myscript.py With Chimera there is a pychimera PyPi module (https://pypi.org/project/pychimera/ <https://pypi.org/project/pychimera/>) created by Jaime Rodriguez-Guerra outside our lab to use Chimera with your own Python 2 installation. There currently is not a PyPi module to use ChimeraX in your own Python 3. I made a ChimeraX PyPi module (a "wheel") a few months ago as a test but it only partly works and we have not released it. Various initializations in the ChimeraX code need to be fixed to work outside the ChimeraX application. We proposed doing that work in a grant application to Chan-Zuckerberg Initiative last month, their Visual Proteomics call for proposals (https://chanzuckerberg.com/rfa/visual-proteomics/ <https://chanzuckerberg.com/rfa/visual-proteomics/>). We will not know whether we get funding to pursue that until at least May 2021. Is it essential to your use of ChimeraX that you run Python scripts in your own Python? If so we could try to get something rigged up that would work for you. If the main issue is you need other PyPi packages that are not in ChimeraX for your Python scripts, you can install those packages easily into ChimeraX using chimerax -m pip install <NameOfPyPiPackage> Tom > >> On Mar 5, 2021, at 12:49 PM, Gregory Babbitt <gabsbi(a)rit.edu> wrote: >> >> Hi Dr. Meng >> >> Some of us at RIT are having trouble importing chimerax.core.commands to python3 so we can write a script to run things in chimerax. >> >> Does debian have it? I also noticed my pip list does not show the older chimera module even though we call it alot in python. Does it have a different name like midas or pychimera? >> >> What is chimeraX equivalent...how do we install it via pip/pip3? >> >> thx >> >> Greg B >> >> Dr. Gregory A Babbitt >> Associate Professor >> T.H. Gosnell School of Life Sciences >> Rochester Institute of Technology >> Rochester NY USA >> website: http://people.rit.edu/gabsbi >> >> > >

1 0

chimera X troubles
by Dorian Armando Acevedo Castro 05 Mar '21

05 Mar '21

Good morning, I tried to install chimera X for Ubuntu 16 but I have the following problem. (base) da.acevedo10@colab14:~$ sudo apt-get install /home/UANDES/da.acevedo10/chimerax-daily.deb Reading package lists... Done Building dependency tree Reading state information... Done Note, selecting 'ucsf-chimerax-daily' instead of '/home/UANDES/da.acevedo10/chimerax-daily.deb' Some packages could not be installed. This may mean that you have requested an impossible situation or if you are using the unstable distribution that some required packages have not yet been created or been moved out of Incoming. The following information may help to resolve the situation: The following packages have unmet dependencies: ucsf-chimerax-daily : Depends: ffmpeg but it is not installable E: Unable to correct problems, you have held broken packages. I really appreciate if you can tell me why I can't install chimera x Cordialmente, Dorian Armando Acevedo Castro COBO - Computational Bio- Organic Chemistry Bogotá cobo.uniandes.edu.co<http://cobo.uniandes.edu.co/> Estudiante Doctorado Ciencias-Química. M. Sc. Química, U. de los Andes. Químico, U. Nacional. <mailto:daacevedoc@bt.unal.edu.co> <mailto:dorian.acevedo@gmail.com>

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An urgent question about Chimera (need help)
by 陆萌 05 Mar '21

05 Mar '21

Dear developers: I have always failed to minimize my structure in Chimera, even if I reinstalled my Chimera or tried another version of Chimera. I can not fix this bug by myself, so I have to ask for help to you. I'll appreciate very much if you can help me solve the problem. Thank you very much! Sincerely! Meng Lu 2021.3.5

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Attribute files in ChimeraX
by David Leeming 04 Mar '21

04 Mar '21

Dear ChimeraX users, I'm trying to write a script that will export an attribute file in ChimeraX, (specifically the attribute sasa) I'm looking for a similar output to that of the attribute calculator function in Chimera (see image below) [cid:9fd01eec-1765-4ec9-8172-dec4315fa1d6] I'm currently trying to run the command below to export the attribute file: [cid:6e286ca4-a133-49bc-a34e-1a2f39bb7243] However, when I run this script, it produces the error: "No known data format for file suffix '.defattr'" Any advice on how I can better go about producing this file or how I can modify my script to prevent this error would be greatly appreciated. Thank you for your time. Kind regards, David

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Re: [chimerax-users] How to expand the RAN in ChimeraX?
by Tom Goddard 03 Mar '21

03 Mar '21

Hi Andrea, The volume command dataCacheSize option will do this. For example for 32 Gbytes of memory cache for volume data use command volume dataCacheSize 32000 The default is to set it to half the physical memory of the computer. https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#sampling <https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#sampling> I would not suggest changing it because surface and image rendering typically use an amount memory for the graphics similar to the data size. The cache is only for the volume data, so with graphics, the current setting can utilize all your memory. Increasing it can cause data to be paged out to disk with horrible performance. The above setting is not saved. If you did want to change it for every ChimeraX session you would use Preferences / Startup / Execute these commands at startup. Tom > On Mar 3, 2021, at 9:04 AM, Andrea Fera <andrea.fera(a)revealgc.com> wrote: > > Dear Mr. Goddard, > > This is Andrea. I am not sure that you remember me, but we met in 2013 or so in S. Francisco and Berkeley. > > I am a strenuous fan of your software! Especially for volume rendering of cryo-type tomograms. > I do have a tomogram pf a few Gb that I would like to render with your software. I use a Lynux server with LOTS of RAM. How can I increase the RAM allocated by ChimeraX? > > Thank you and all best… > Andrea Fera > > -- > Andrea Fera, PhD > Senior Data Scientist > <image003.jpg>

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Accessing shapes created through a .BLD script
by Tanmoy Sanyal 03 Mar '21

03 Mar '21

Hi, I have a bunch of shapes (spheres and cylinders) created through a .bld script. I'd like to load this script once, and then be able to change the colors of said shapes in successive operations. It is possible to set the colors directly in the .bld script, but I need to make an animation out of this. E.g: if my .bld script contains lines that draws shapes like so: .sphere 0 0 -1 5.0 .cylinder 0 0 0 1 1 1 1.0 I want to be able to later have a bunch of scripts called 1.cxc, 2.cxc, 3.cxc, .... each of which change the color of the sphere and cylinder. This way, I can load these scripts in the per-frame mode, to create an animation out of the color changes. Alternatively, I tried doing this with just the shape command and without a .bld script, but I have over ~10000 shapes; the shape command interprets each as a different model, and my computer hangs. ----- Thanks, Tanmoy Tanmoy Sanyal Postdoctoral scholar, Sali lab <https://salilab.org/>, Department of Bioengineering and Therapeutic Sciences <https://bts.ucsf.edu/>, University of California San Francisco Phone:- (+1) 805-637-0375

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Help with surfaces
by Eoin Winston 02 Mar '21

02 Mar '21

Hello, I create molecular animations and use ChimeraX to import PDB files and convert them to surfaces which I then export for use in Autodesk 3dsmax. I have a very limited understanding of this fantastic software however I am wondering if there is a quick way to solve my problem. I have a PDB file I was sent containing a trimer. When I use a command such as: *molmap #13,1 20 *(I found this on a YouTube video BTW) It creates a surface model of the entire PDB file. How do I create separate surface models for each of the trimers? So the PDB exports with three meshes as opposed to a single mesh. Hope that makes sense. Best regards, Eoin *Eoin Winston, *Head of Design *Phone:* +353 877991603 | Email <eoin(a)nexucreative.com> | Web <http://www.nexucreative.com/> | Instagram <https://www.instagram.com/NEXU.creative/> | Twitter <https://twitter.com/NEXU_Science> Raptech Ltd. t/a *NEXU* Science Communication is registered in Ireland as a private company limited by shares. Registration No. 610585. Registered business address: 3 Mruigtuaithe, Ratoath, County Meath, Ireland. A85 Y883

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Re: [chimerax-users] [Chimera-users] calculating % exposed surface area
by Tom Goddard 25 Feb '21

25 Feb '21

Hi Elaine, Good point. Forgot ChimeraX computes SAS area and not SES area. It makes more sense from a science perspective to use SAS I think -- the functionally relevant quantity is how much room there is for a ligand to be in contact and I think SAS will better reflect that than SES, although the correlation is no doubt very high between SES and SAS areas. Tom > On Feb 25, 2021, at 10:40 AM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Currently it is not possible to use ChimeraX for this specific workflow, however, because it does not calculate residue solvent-excluded surface (SES) area values. The values supplied for normalization in that page (to calculate % exposed) are SES calculated with the Chimera parameters. These were kindly supplied by another group, as cited in that page. > <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfnorm.html > > > The ChimeraX command "measure sasa" measures solvent-accessible surface (SAS) area and can assign the per-residue and per-atom values as attributes. > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#sasa> > > Theoretically somebody could generate the GXG tripeptides as proxy for the fully exposed state and measure SAS for each X in ChimeraX to compile a list of suitable values for normalization to calculate % exposed, but as far as I know, it hasn't been done. > > Here's diagram showing the difference between SES and SAS for those who may not be familiar with these terms: > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html#surfdefs> > > Elaine > > >> On Feb 25, 2021, at 9:54 AM, Tom Goddard <goddard(a)sonic.net> wrote: >> >> Hi David, >> >> Maybe your structure has ligands, ions, or solvent atoms -- no surface is computed for those and so they don't get an areaSES attribute. You could put in a check >> >> if hasattr(r, 'areaSES'): >> r.relSESA = r.areaSES/ r.areaSESgxg >> else: >> print 'Residue has no areaSES', r, 'type', r.type >> >> You might be interested instead using our newer program ChimeraX. Chimera often fails to compute molecular surfaces and SES areas for large structures. ChimeraX uses new code that always works. >> >> Tom >> >> >>> On Feb 25, 2021, at 5:53 AM, David Leeming <david.leeming(a)student.manchester.ac.uk> wrote: >>> >>> 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: >>> <Outlook-1he3xhiv.png> >>> 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 >>> _______________________________________________ >>> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >>> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >

1 0

Save a new map with trimmed zones (vop zone command)
by Steven Truong 24 Feb '21

24 Feb '21

Dear ChimeraX Admin., Hello, I was hoping for some help on the save function for an electron-density map (.mrc file). I have a density map (#0) that I trim using: vop zone #0 nearAtoms #1 range 6 Essentially, I want to remove all the electron density that is not close to my structure (.pdb) #1. Anything farther than 6 angstroms disappears, as expected. However, when I proceed to do: save newmap.mrc #0 I get the original map with the electron density I don’t want anymore. It doesn’t seem like I can save the changes to the map, even though I see the changes in the interface. It seems to want to save everything, ignoring the vop command. Is there something else I’m missing here? Thank you for your help, Steven Truong Cambridge University sdt45(a)cam.ac.uk<mailto:sdt45@cam.ac.uk>

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Generate the .dssp file in ChimeraX ?
by Gupta, Arun 24 Feb '21

24 Feb '21

Hi, Can we generate the .dssp file output using ChimeraX based on my PDB structure as an Input.. Thanks!!! Arun Arun Gupta PhD, MRSC Research Fellow Challis & Lewandowski Group Chemistry Department University of Warwick Gibbet Hill Road Coventry CV4 7AL United Kingdom

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.chimerax and PhosphoSitePlus
by Daniel Gurnon 24 Feb '21

24 Feb '21

Hi all, I'm interested in visualizing post translational modified positions in Chimera or ChimeraX, using the script generated by PhosphoSitePlus (PSP). I'm not able to get it working though, so I hope you can help: Here's an example of a page with an available Chimera script. <https://www.phosphosite.org/proteinAction.action?id=4103&showAllSites=true> >From what I read in the documentation <https://www.rbvi.ucsf.edu/chimera/1.10/docs/webservices.html> about web services, I should be able to click the script, and it will open in a locally running instance of Chimera. However, in Chrome, my only option is to download the script. When I download and then try to open the script in ChimeraX (v 1.1), it tells me the ".chimerax" file type is not recognized. When I try to open it in the original Chimera (v1.15), I get the infinite spinning wheel of rainbows. These things occur whether or not I have the reference PDB structure loaded. Just to see what would happen, I also tried pasting the first command from the .chimerax file (*setattr a label Ser-89 :88.A@OG*) into Chimera and ChimeraX. The command executed successfully in Chimera, but in ChimeraX, I get the error setattr a label Ser-89 :88.A@OG Expected a keyword Thanks in advance for the assistance, Dan ____________________________ Daniel Gurnon, Ph. D. Associate Professor of Chemistry and Biochemistry DePauw University Greencastle, IN 46135

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"No known/registered attribute seq_conservation" in conservation tutorial
by Etowah Adams 23 Feb '21

23 Feb '21

Hi all, I am following the coloring sequence by conservation tutorial <https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/conservation-…> but ran into some unexpected behavior. I used the the exact commands, but when I ran the "color byattribute seq_conservation" command, I got an error, "No known/registered attribute seq_conservation." The association was successful so I don't know why the seq_conservation attribute is not being set. See below for the log of my commands. I also tried using my own structure and msa but ran into the same "No known / registered attribute seq_conservation" issue, despite associating with 0 mismatches. Am I somehow missing something, or is something wrong? I am using a version of ChimeraX downloaded in November 2020, running on Windows 10. > *open 121p* *121p title:* > Struktur und guanosintriphosphat-hydrolysemechanismus des C-terminal > verkuerzten menschlichen krebsproteins P21-H-ras [more info...] > > Chain information for 121p #1 > Chain Description > A H-ras P21 protein > Non-standard residues in 121p #1 > GCP — phosphomethylphosphonic acid guanylate ester > MG — magnesium ion > 121p mmCIF Assemblies > 1 author_defined_assembly > > *hide solvent* > *style ligand ball* Changed 32 atom styles > *open > https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.… > <https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.…>* > Summary of feedback from opening // > www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.aln fetched from https > notes Fetching 121p-consurf(1).aln from > https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/121p-consurf.… > Downloaded 121p-consurf.aln to C:\Users\selua\Downloads\121p-consurf(1).aln > Alignment identifier is 121p-consurf(1).aln > Associated 121p chain A to Input_pdb_SEQRES_A with 0 mismatches > Opened 150 sequences from 121p-consurf(1).aln > *color byattribute seq_conservation* No known/registered attribute seq_conservation > [image: image.png] Thanks for any help, Etowah

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Fwd: Help with new user to ChimeraX training
by Elaine Meng 23 Feb '21

23 Feb '21

> Begin forwarded message: > > From: Dale Calleja <calleja.d(a)wehi.edu.au> > Subject: Help with new user to ChimeraX training > Date: February 22, 2021 at 7:46:56 PM PST > To: "chimerax(a)cgl.ucsf.edu" <chimerax(a)cgl.ucsf.edu> > > Hi there, > > My name is Dale and I’m new to using ChimeraX. Currently I’m trying to use the ‘getting started’ guide for Chimera but a lot of the commands don’t seem to work in my version of ChimeraX (0.93). The most recent example was trying to use the example commands for labelling all lys residues in the hot pink colour. From the ‘Working with commands – Part 1’ part of the guide, the command is color hot pink :lys. I always get the error Expected a color or one of 'byatom', 'bychain', 'byelement', 'byhetero', 'bymodel', 'bynucleotide', 'bypolymer', 'fromatoms', or 'random' or a keyword. > > Can you please explain why this is? Am I copying the command wrong from the ChimeraX user guide? > > Thanks in advance! > > Dale. Hi Dale, (For future reference, the correct e-mail address for asking ChimeraX questions is chimerax-users(a)cgl.ucsf.edu, CC'd on this reply.) Chimera and ChimeraX are two different programs. You cannot just use Chimera commands in ChimeraX. See the ChimeraX User Guide: <https://rbvi.ucsf.edu/chimerax/docs/user/index.html> ... and ChimeraX tutorials: <https://www.rbvi.ucsf.edu/chimerax/tutorials.html> 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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Re: [chimerax-users] Move atoms
by Elaine Meng 22 Feb '21

22 Feb '21

> On Feb 21, 2021, at 11:40 PM, Ruben Meerman <rubenmeerman(a)me.com> wrote: > > I am trying to use the move command to move all the atoms of a single DNA nucleotide, but the whole model moves: > > move x 3 5 model #1 atoms #1/a:44 > > The PDB model I’m testing the command on is 6BY7 (a DNA nano barrel) > > Am I doing something wrong, or just dopey? > Kind regards, > Ruben > > ps my ultimate aim is to a set of commands to untwist and unzip DNA using the move and roll commands… not sure if that’s a bit too ambitious Hi Ruben, I'm CC-ing the list, but yes in general please do send the question to the list in the first place unless it includes data that you have to keep private. The "model #1" option says to move all of model #1. Omit that if you only want to move the atoms. Also it looks like you have an extra number in there (3 or the 5). Maybe something like: move x 5 atoms #1/A:44 "move" manual page: <https://rbvi.ucsf.edu/chimerax/docs/user/commands/move.html> Structure 6by7 does not have a chain A, so you'd need a different command than the above for that specific structure. However, it sounds very difficult to untwist DNA using rigid-body movements of sets of atoms. Here are a couple of other ideas, but they are just ideas (don't know whether either one would work well) and would also take some effort to try. (1) use "torsion" command instead <https://rbvi.ucsf.edu/chimerax/docs/user/commands/torsion.html> (2) build a separate completely untwisted version (not available in ChimeraX, maybe via other programs, or in ChimeraX by using "torsion") and then use "morph" to morph between the twisted and untwisted <https://rbvi.ucsf.edu/chimerax/docs/user/commands/morph.html> 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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ChimeraX Python Scripting for EM Maps
by Steven Truong 22 Feb '21

22 Feb '21

To whom it may concern, Hello! I was hoping to ask for some help in Python Scripting in ChimeraX. Specifically, I am trying to fit structure files (.PDB) to electron density maps (.MAP). Is there a way to do this in .PY scripts in ChimeraX? I can’t seem to find such a command like “fitmap” in the documentation here (https://www.cgl.ucsf.edu/chimerax/docs/devel/modules.html) Additionally, it seems like the “Read and Write PDB Files” page (https://www.cgl.ucsf.edu/chimerax/docs/devel/bundles/atomic/src/pdbio.html) of the documentation page hasn’t been updated. Is there another place that outlines how to save structures? Thank you, Steven Truong sdt45(a)cam.ac.uk Cambridge University

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Re: [chimerax-users] Issue with ChimeraX
by Tom Goddard 19 Feb '21

19 Feb '21

Hi Anas, Thanks for submitting the bug report https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/4273 Your 13 inch MacBook Pro (model 16,2) uses Intel graphics. The fix for wrong (noisy) silhouette edges and selection highlights I put in a while ago only applies to Radeon graphics so it is not surpising that the daily build does not fix it. I have not seen this problem on Intel graphics before, but it may be new in macOS 11.2.1 (Big Sur). Try this ChimeraX command and see if it fixes the silhouettes graphics quality colordepth 16 This will force ChimeraX to render the silhouettes entirely off-screen which may fix the issue which I believe is an incompatibility between the framebuffer fomats between the on-screen and off-screen rendering. Tom > On Feb 19, 2021, at 10:10 AM, Anas Khawaja <anas.khawaja(a)ki.se> wrote: > > Thank you Tom for the reply. I have reported the bug as you mentioned with said description. Previously, I did try ChimeraX daily build but the same problem persisted. I installed it again just now, but I am having the same issue. Kindly let me know what I need to change to resolve the problem. Thanks > > Anas. > >> On 19 Feb 2021, at 18:50, Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>> wrote: >> >> Hi Anas, >> >> I think I fixed this in the ChimeraX daily build some time ago. Please get the daily build from the Downloads page and try that. On Mac laptops, a few graphics cards AMD Radeon Pro Vega and AMD Radeon Pro 5500M are doing something weird causing ChimeraX outlines not to be correct. I think it is a mismatch between either the onscreen and offscreen depth buffer formats or multisampling. >> >> In any case, can you use ChimeraX 1.1.1 menu Help / Report a Bug and just say "silhouettes look wrong" and attach the image you just sent. This will tell me exactly what Mac model and what graphics you are using, which will let me know if I have to improve my fix for the problem. >> >> Tom >> >> >>> On Feb 19, 2021, at 7:12 AM, Anas Khawaja <anas.khawaja(a)ki.se <mailto:anas.khawaja@ki.se>> wrote: >>> >>> Hello, >>> >>> I am a postdoc research fellow at Karolinska Institute, Stockholm, Sweden. I have been using ChimeraX for quite sometime. I recently updated my MacBook (macOS Big Sur, version 11.2.1) and installed the latest version of Chimera X (version: 1.1.1). I am having an issue with the ChimeraX. Whenever I use graphics silhouettes on a model protein structure, it gives me tiny boxes all over the whole structure. Apparently, without graphics silhouettes the image is fine. It does the same when I use graphics silhouettes with the density map (surface representation with opacity). I am sending an image in attachment so you know how it is. I have tried reinstalling but the problem persists. Kindly let me know asap what is needed to make the software run normally. Thanks a lot for the help. >>> >>> Best regards, >>> Anas. >>> <chimeraX.png> >>> >>> >>> När du skickar e-post till Karolinska Institutet (KI) innebär detta att KI kommer att behandla dina personuppgifter. Här finns information om hur KI behandlar personuppgifter <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fki.se%2Fm…>. >>> >>> Sending email to Karolinska Institutet (KI) will result in KI processing your personal data. You can read more about KI’s processing of personal data here <https://ki.se/en/staff/data-protection-policy>. >>> _______________________________________________ >>> ChimeraX-users mailing list >>> ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> >>> Manage subscription: >>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fplato.cgl…> >

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Issue with ChimeraX
by Anas Khawaja 19 Feb '21

19 Feb '21

Hello, I am a postdoc research fellow at Karolinska Institute, Stockholm, Sweden. I have been using ChimeraX for quite sometime. I recently updated my MacBook (macOS Big Sur, version 11.2.1) and installed the latest version of Chimera X (version: 1.1.1). I am having an issue with the ChimeraX. Whenever I use graphics silhouettes on a model protein structure, it gives me tiny boxes all over the whole structure. Apparently, without graphics silhouettes the image is fine. It does the same when I use graphics silhouettes with the density map (surface representation with opacity). I am sending an image in attachment so you know how it is. I have tried reinstalling but the problem persists. Kindly let me know asap what is needed to make the software run normally. Thanks a lot for the help. Best regards, Anas. [cid:EA8EC179-1591-4C3B-AE48-AEE81A4FC329] N?r du skickar e-post till Karolinska Institutet (KI) inneb?r detta att KI kommer att behandla dina personuppgifter. H?r finns information om hur KI behandlar personuppgifter<https://ki.se/medarbetare/integritetsskyddspolicy>. Sending email to Karolinska Institutet (KI) will result in KI processing your personal data. You can read more about KI's processing of personal data here<https://ki.se/en/staff/data-protection-policy>.

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install on debian
by Francesco Pietra 18 Feb '21

18 Feb '21

Regrettably, even here ubuntu is implicitly taken as the standard for .deb packages, while ubuntu is not compatible with debian. Therefore, which ubuntu deb package, if any, is suitable to install chimerax on debian 10? thanks francesco pietra

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Re: [chimerax-users] [Chimera-users] Installing chimerax linux
by Greg Couch 18 Feb '21

18 Feb '21

This question is better answered on the chimerax-users mailing list. Debian 10's codename is Buster. The Ubuntu versions that are based on Buster are 18.04, 18.10, 19.04, and 19.10. So I'd recommend trying the ChimeraX release for Ubuntu 18.04. If you were using Debian 9, aka Stretch, try the Ubuntu 16.04 release, and if you are using Debian 11, aka Bullseye, try the Ubuntu 20.04 release. And please let us know if it works or not. The most likely problem is a dependency on a package that is only in Ubuntu. And it would be good to know if that is the case or not. -- Greg On 2/18/2021 8:15 AM, Francesco Pietra wrote: > Hello > I would like to change to chimerax, installing it on Debian (10 Buster) > > Regrettably, it has become practice to refer to ubuntu when .deb > packages are concerned. I would appreciate being informed which u. > version, if any, is suitable for Debian 10 > > thanks > francesco pietra > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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volume flip
by Boyer, Joshua A 18 Feb '21

18 Feb '21

Hello, I am new to chimera and trying to flip the handedness of a cryo density map. I have opened the *.mrc file in chimera and its current ID # is 1. It seems I should use the command 'vop zflip #1' based on the online documentation I could find. The error output says: "Expected a density maps specifier or a keyword". I am running the current ChimeraX (daily). Apologies if I am missing something simple, but I could use some assistance. Thank you in advance. ~J

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Sequence specification for comparative modelling
by Haselbach,David 17 Feb '21

17 Feb '21

Hi, I am trying to make a comparative model using modeler. I downloaded my sequence from uniprot and a homolog protein from the pdb. I associated the sequence with the homologe and the alignment is okay however there are definitely regions where there is no match at all. So when I run modeler it fails with the following output: get_ran_648E> Alignment sequence does not match that in PDB file: 1 ./6opc_1.pdb (You didn't specify the starting and ending residue numbers and chain IDs in the alignment, so Modeller tried to guess these from the PDB file.) Suggestion: put in the residue numbers and chain IDs (see the manual) and run again for more detailed diagnostics. You could also try running with allow_alternates=True to accept alternate one-letter code matches (e.g. B to N, Z to Q). I have been trying to figure out how exactly to specify the chain IDs and residue numbers but I really didn’t get it. May I ask you to provide an example please? Best, David

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Save image error
by Zhe Wang 17 Feb '21

17 Feb '21

Hi, I am trying to generate an image for a tomogram (1.6G). It can run through if I use a value that produces 33651412 triangles. But if I use my target level value, it will need 825273846 triangles and it threw the following error: (I am wondering if this is an edge case and how should that be dealt with if I want the image at my target level value?) Many thanks, Zhe PS: MacOS 11.01.1 with ChimeraX 0.9 Executing: save image test.map_z.jpeg supersample 3 width 1200 height 1200 Traceback (most recent call last): File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/ChimeraX_main.py", line 734, in init commands.run(sess, 'open %s' % arg) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/run.py", line 31, in run results = command.run(text, log=log) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2632, in run result = ci.function(session, **kw_args) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/open.py", line 64, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/models.py", line 604, in open session, filenames, format=format, name=name, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/io.py", line 477, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/io.py", line 431, in open_data models, status = open_func(*args, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/scripting.py", line 115, in open_command_script run(session, text) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/run.py", line 31, in run results = command.run(text, log=log) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2632, in run result = ci.function(session, **kw_args) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/commands/save.py", line 61, in save fmt.export(session, filename, fmt.nicknames[0], **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/io.py", line 213, in export result = self.export_func(session, path, **kw) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/image.py", line 150, in save_image transparent_background=transparent_background) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 434, in image self.draw(c, drawings, swap_buffers = False) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 162, in draw self._draw_scene(camera, drawings) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 192, in _draw_scene shadow, multishadow = self._compute_shadowmaps(opaque_drawings + transparent_drawings, camera) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/view.py", line 541, in _compute_shadowmaps shadow_enabled = r.shadow.use_shadow_map(camera, drawings, self._shadow_bounds) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/opengl.py", line 1272, in use_shadow_map draw_depth(r, sdrawings, opaque_only = not r.material.transparent_cast_shadows) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1413, in draw_depth draw_opaque(r, drawings) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1394, in draw_opaque _draw_multiple(drawings, renderer, Drawing.OPAQUE_DRAW_PASS) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1405, in _draw_multiple d.draw(renderer, draw_pass) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 698, in draw self.draw_self(renderer, draw_pass) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 705, in draw_self self._draw_geometry(renderer, opaque_only = any_transp) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 770, in _draw_geometry ds.draw(self.display_style) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/drawing.py", line 1575, in draw eb.draw_elements(etype, ni) File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/chimerax/core/graphics/opengl.py", line 2483, in draw_elements GL.glDrawElementsInstanced(element_type, ne, GL.GL_UNSIGNED_INT, eo, ninst) File "src/latebind.pyx", line 32, in OpenGL_accelerate.latebind.LateBind.__call__ File "src/wrapper.pyx", line 318, in OpenGL_accelerate.wrapper.Wrapper.__call__ File "src/wrapper.pyx", line 311, in OpenGL_accelerate.wrapper.Wrapper.__call__ File "/nfs/public/rw/pdbe/httpd-em/software/chimerax/opt/UCSF/ChimeraX/lib/python3.7/site-packages/PyOpenGL-3.1.3b2-py3.7.egg/OpenGL/platform/baseplatform.py", line 409, in __call__ return self( *args, **named ) File "src/errorchecker.pyx", line 53, in OpenGL_accelerate.errorchecker._ErrorChecker.glCheckError OpenGL.error.GLError: GLError( err = 1281, description = b'invalid value', baseOperation = glDrawElementsInstanced, pyArgs = ( GL_TRIANGLES, 2475821538, GL_UNSIGNED_INT, None, 1, ), cArgs = ( GL_TRIANGLES, 2475821538, GL_UNSIGNED_INT, None, 1, ), cArguments = ( GL_TRIANGLES, 2475821538, GL_UNSIGNED_INT, None, 1, ) ) ReplyForward

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Coloring Atoms by Hydrohpobicity and Electrostatic potential
by Y. Mutum 16 Feb '21

16 Feb '21

Hi I tried looking up on colouring atoms by hydrophobicity/ electrostatic potential, but couldn't find a way to work in my current model. So, please excuse me if this is redundant. I am working with a pdb: 6j5k and was thinking of a way to color the atoms by hydrophobicity. From this, the idea is to also use this atomic model to color a map (a cryoEM map MRC format) based on hydrophobicity, using the command 'color zone'. First, I tried to generate a 'mlp' using the command: >>> mlp #1 map true color true Even after saving the volumes in .mrc format, I am not sure how to load them up to 'color the atoms by hydrophobicity'; the command 'color sample' only seems to accept the surfaces for colouring. I also looked up coloring by attribute - but the hydrophobicity/ electrostatic doesn't seem to be a part of it. Also, there are lots of subunits/ chains, so is there a more straightforward way to load these hydrophobic-potential-maps later and color the atoms by hydrophobicity? In this particular case, I am trying to color the 'whole' pdb model and the cryo-EM map by hydrophobicity EMD-0667<https://www.emdataresource.org/EMD-0667>. Any workaround suggestions would be helpful for electrostatic too. Thanks Yaikhomba

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Double and triple bond sticks
by Ruben Meerman 16 Feb '21

16 Feb '21

Dear ChimeraX, Greetings from Australia. I use ChimeraX animations to teach elementary school children how food is converted into the CO₂ we exhale, so: A) thank you for this invaluable resource B) is there any way to display double and triple bonds? And, if not, are you planning to add this feature in future versions? C) apologies for repeating this question - originally asked by Chase Smith (28 November 2019) - but I couldn’t find a response Many thanks in advance, Ruben ______________________ Ruben Meerman M: 0414 680 271 E: rubenmeerman(a)me.com

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win10 chimeraX1.1 cannot open after adding a RAM to computer
by Jianping Wu 14 Feb '21

14 Feb '21

Hi all, I cannot open chimeraX1.1 in my PC after I adding a memory to the computer (Win10 system). All other programs in my PC are not affected. The GUI just did not show up after I click the icon. There was no error message. The wired thing was even after I removed the added memory, I still cannot open it. Re-installation of chimeraX was also not helpful. Can anyone help me with it? Thanks a lot! Jianping

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Replacing regular residues with unusual ones
by anaa2 14 Feb '21

14 Feb '21

Hi, In ChimeraX can a regular residue be replaced with an unusual one using the swapaa function(pdb code 2MR)? Best wishes, Noor

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Refreshing ChimeraX - ChimeraX slows down after surface generation
by Y. Mutum 13 Feb '21

13 Feb '21

Hi I am currently using the ChimeraX Daily version - UCSF ChimeraX version: 1.2.dev202102050202 (2021-02-05). I am working with the pdb: 6j5k - a slightly large protein. If I 'hide atoms' and only 'show cartoons', I can navigate the protein visualisation using my mouse quite well - rotations, translations, zooming etc. However, once I generate the surface and then adjust the slider-side-view to adjust the views to visualise certain aspects of the protein, I have noticed that the computer becomes exceedingly slow to render even small rotations using the mouse - I can understand that this might be because the protein is big. However, the next part - if the surfaces were now deleted and only cartoons are shown in the same session (as in the beginning), the computer is exceedingly slow for mouse work - rotations, translations, slider-view etc. Is there some way to refresh and regain back this agility and remove this hysteresis? The only workaround seems to be to close ChimeraX and then reopen it again, but this is not slightly more tedious if we have to close and reopen every time I make a surface. The commands I have used are: open 6j5k; hide atoms; show cartoons surface #1 enclose #1 Then try to navigate... ~surface; show cartoons And then navigating again.... If there could be some work-around, or a new fix in the ChimeraX_version, it would be really helpful for working with large proteins seamlessly. Thanks Yaikhomba

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Re: [chimerax-users] [Chimera-users] how to color an model by an attribute in chimerax
by sunyeping 10 Feb '21

10 Feb '21

------------------------------------------------------------------ From:孙业平 <sunyeping(a)aliyun.com> Send Time:2021年2月3日(星期三) 16:09 To:ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject:Re: [chimerax-users] [Chimera-users] how to color an model by an attribute in chimerax Hi Elaine, Thank you for you help. I will send chimerax questions to chimerax mail list next time. By changing the match mode from "1-to-1" to 'any', I can also color the protein according to the entropy.txt file. If you recheck the entropy.txt file you will find that there are quite a few residues have an entropy vavle around 0.3, in addition to the 0.788 residue. Could you tell me how to generate a color gradient bar base on the entropy values in the entropy.txt file in chimerax? Best regards, Yeping ------------------------------------------------------------------ From:Elaine Meng <meng(a)cgl.ucsf.edu> Send Time:2021年1月28日(星期四) 00:44 To:孙业平 <sunyeping(a)aliyun.com> Cc:ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> Subject:Re: [Chimera-users] how to color an model by an attribute in chimerax Hi Yeping, **Please send ChimeraX questions to the chimerax-users(a)cgl.ucsf.edu address, *not* to chimera-users(a)cgl.ucsf.edu, because that makes people confused about which program we are talking about. Two more thoughts about your file: (1) you need to make sure the residue numbers in the file all match to your structure. I don't know which structure you are using so when I test it on some other structure that doesn't have all the same residue numbers, it does not work unless I change the match mode from "1-to-1" to "any". You might want to try using match mode "any". (2) looks like one residue has a high value 0.788 and all the others are very close to zero, so when I color the whole range the structure is all the same color (used for the low end) except for the one high-value residue. E.g. coloring by attribute entropy using palette blue-white-red makes the whole structure blue except for one residue red. Elaine > On Jan 27, 2021, at 8:25 AM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Hi Sun Yeping, > To use the "open" command to open defattr format you need ChimeraX daily build from Oct 30, 2020 or newer. Or if you are using ChimeraX 1.1, you can use the "defattr" command to open the file. Older ChimeraX than version 1.1 cannot read this file type at all. Changes and approximate dates are given in the Change Log: > > <https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog> > > The format is described here: > <https://rbvi.ucsf.edu/chimerax/docs/user/formats/defattr.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 Jan 27, 2021, at 1:04 AM, sunyeping <sunyeping(a)aliyun.com> wrote: >> >> Dear Elaine, >> >> Thank you for your reply. The attribute file entropy.txt is available at >> >> https://drive.google.com/file/d/1oG0O4zKqw-uD5SeLTrAu16c3Jh8m3LG5/view?usp=… >> >> Could you please help check whether the format is correct"? >> >> I cannot figure out how to open this attribure file in chimera. When I input "open entropy.txt format defattr" in chimerax, I get the following error message: >> >> Invalid "format" argument: Should be one of 'aln', 'amira', 'apbs', 'bild', 'brix', 'ccd', 'ccp4', 'cellpack', 'cmap', 'cmd', 'collada', 'compiled python', 'cube', 'dcd', 'delphi', 'dicom', 'dock', 'dsn6', 'dv', 'emanhdf', 'fasta', 'fsc', 'gltf', 'gopenmol', 'hdf', 'hssp', 'html', 'ihm', 'images', 'imagic', 'imod', 'imodmap', 'ims', 'macmolplt', 'markers', 'mmcif', 'mmtf', 'mol2', 'mrc', 'msf', 'netcdf', 'obj', 'pdb', 'pdbqt', 'pfam', 'pif', 'pir', 'positions', 'priism', 'profec', 'pseudobonds', 'python', 'rsf', 'sdf', 'segger', 'session', 'sff', 'situs', 'smiles', 'spider', 'stl', 'stockholm', 'storm', 'swc', 'tom_em', 'trr', 'uhbd', 'uniprot', 'vtk', 'web fetch', 'xplor', or 'xtc' >> >> Could you tell me what is the correct way to open the file? >> >> Thank you, >> Best, >> Yeping >> ------------------------------------------------------------------ >> From:孙业平 <sunyeping(a)aliyun.com> >> Send Time:2021年1月26日(星期二) 11:53 >> To:chimera-users <chimera-users(a)cgl.ucsf.edu> >> Subject:[Chimera-users] how to color an model by an attribute in chimerax >> >> Dear all, >> >> I wish to color an model by an attribute in chimerax. The attribute is the entropy which is calculted by an external software. I wrote the entropy values of each residue in a text file (attr.txt) like the following: >> >> attribute: entropy >> match mode: 1-to-1 >> recipient: residues >> :1 0.0 >> :2 0.0014948 >> :3 0.0090952 >> :4 0.0004805 >> :5 0.1102497 >> :6 0.0095258 >> :7 0.0008226 >> :8 0.0042205 >> :9 0.0037255 >> :10 0.0006678 >> :11 0.0027988 >> :12 0.0193925 >> :13 0.0153925 >> :14 0.0052115 >> :15 0.0020136 >> .......... >> >> However, when I input the command "color byattr attr.txt", I get the following error information: >> "No known/Registered attribute attr.txt" >> >> Could anyone tell me what is the correct way to do this? >> >> With many thanks. >> >> Best regards >> > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

2 2

How to view SwissDock output in ViewDockX
by Tom Goddard 10 Feb '21

10 Feb '21

On Feb 9, 2021, at 3:56 AM, Michael Weber wrote: Hi, ... I use SwissDock for molecular docking experiments and there is an explanation on how to examine the output results in Chimera. Unfortunately all those workflows appear not to work in ChimeraX - are there any plans (or even already existing documentation which very well might have escaped my attention) to get these working in ChimeraX as well? Invoking ViewDockX from either the menu >tools>general>ViewDockX or by typing the command after having loaded a PDB structure plus the docked ligands just results in the message "No suitable models found for ViewDockX".

3 3

clear gallery of previous pdb files?
by Elghobashi-Meinhardt, Nadia 08 Feb '21

08 Feb '21

Dear ChimeraX help, Is there any way to clear the gallery view of all previous pdb files if it is getting too cluttered? Thank you! Nadia ----------------------------------------------- Dr. Nadia Elghobashi-Meinhardt Biomolecular Modeling Institute of Chemistry Technical University Berlin Straße 17. Juni 135 10623 Berlin

2 1

Identifying symmetry of a model
by Y. Mutum 06 Feb '21

06 Feb '21

Hi I am working with pdb id: 3cx5. This model is roughly C2 symmetric. Is there a way to identify the symmetry (or rough symmetry of a not-so symmetric model) of a pdb/ mmcif model and orient the symmetry axis to the axis perpendicular to the screen? On a similar note, say we select a 4 somewhat symmetry-related residues in this model and make 2 intersecting lines, is there a way to align these lines perpendicular to the perpendicular screen axis? Thanks Yaikhomba

2 6

error when using Blast Protein
by Elghobashi-Meinhardt, Nadia 05 Feb '21

05 Feb '21

Dear ChimeraX forum, I am trying to do a sequence search with the Blast Protein tool (MacOS). I have tried using various pdb structures/chains but am repeatedly getting the following error: "ValueError: not enough values to unpack (expected 2, got 1)" from ".../blastprotein/pdbinfo.py", line 206, in fetch_info entry, auth_cid = pcid.split('_') What is the correct usage of Blast Protein? Thank you! Nadia

2 3

ChimeraX tool installationg
by Yongcheng MU 04 Feb '21

04 Feb '21

Hello, Hope you are doing well. This is Yongcheng. I am writing this email because I am trying to install a Deep learning tool in ChimeraX, but I have some issues about it. I built and installed my code following the steps on the Chimera Guide website. I installed my code successfully, but when I run using command that I created, it hold some errors: *"RuntimeError: delayed command registration for 'CL_Tensorflow' failed (register_command() failed for command CL_Tensorflow in bundle ChimeraX-CL-Tensorflow:* *cannot import name 'cmd' from 'chimerax.CL_Tensorflow' (/Users/jackmu/Library/Application Support/ChimeraX/1.1/site-packages/chimerax/CL_Tensorflow/__init__.py))File "/Users/jackmu/Desktop/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2142, in lazy_register* *raise RuntimeError("delayed command registration for %r failed (%s)" % (cmd_name, e))"* *"During handling of the above exception, another exception occurred:* *Traceback (most recent call last): File "/Users/jackmu/Desktop/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/cmd_line/tool.py", line 275, in execute cmd.run(cmd_text) File "/Users/jackmu/Desktop/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2746, in run self._find_command_name(final, used_aliases=_used_aliases) File "/Users/jackmu/Desktop/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2489, in _find_command_name what.lazy_register(cmd_name) File "/Users/jackmu/Desktop/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2142, in lazy_register raise RuntimeError("delayed command registration for %r failed (%s)" % (cmd_name, e))RuntimeError: delayed command registration for 'CL_Tensorflow' failed (register_command() failed for command CL_Tensorflow in bundle ChimeraX-CL-Tensorflow:cannot import name 'cmd' from 'chimerax.CL_Tensorflow' (/Users/jackmu/Library/Application Support/ChimeraX/1.1/site-packages/chimerax/CL_Tensorflow/__init__.py))RuntimeError: delayed command registration for 'CL_Tensorflow' failed (register_command() failed for command CL_Tensorflow in bundle ChimeraX-CL-Tensorflow:cannot import name 'cmd' from 'chimerax.CL_Tensorflow' (/Users/jackmu/Library/Application Support/ChimeraX/1.1/site-packages/chimerax/CL_Tensorflow/__init__.py))File "/Users/jackmu/Desktop/ChimeraX-1.1.1.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2142, in lazy_register* *raise RuntimeError("delayed command registration for %r failed (%s)" % (cmd_name, e))"* I wonder if you know what's going on here, and how to fix it. Thank you so much for your time. Best regards, Yongcheng

3 7

Re: [chimerax-users] [Chimera-users] how to color an model by an attribute in chimerax
by Elaine Meng 03 Feb '21

03 Feb '21

Hi Yeping, **Please send ChimeraX questions to the chimerax-users(a)cgl.ucsf.edu address, *not* to chimera-users(a)cgl.ucsf.edu, because that makes people confused about which program we are talking about. Two more thoughts about your file: (1) you need to make sure the residue numbers in the file all match to your structure. I don't know which structure you are using so when I test it on some other structure that doesn't have all the same residue numbers, it does not work unless I change the match mode from "1-to-1" to "any". You might want to try using match mode "any". (2) looks like one residue has a high value 0.788 and all the others are very close to zero, so when I color the whole range the structure is all the same color (used for the low end) except for the one high-value residue. E.g. coloring by attribute entropy using palette blue-white-red makes the whole structure blue except for one residue red. Elaine > On Jan 27, 2021, at 8:25 AM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Hi Sun Yeping, > To use the "open" command to open defattr format you need ChimeraX daily build from Oct 30, 2020 or newer. Or if you are using ChimeraX 1.1, you can use the "defattr" command to open the file. Older ChimeraX than version 1.1 cannot read this file type at all. Changes and approximate dates are given in the Change Log: > > <https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog> > > The format is described here: > <https://rbvi.ucsf.edu/chimerax/docs/user/formats/defattr.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 Jan 27, 2021, at 1:04 AM, sunyeping <sunyeping(a)aliyun.com> wrote: >> >> Dear Elaine, >> >> Thank you for your reply. The attribute file entropy.txt is available at >> >> https://drive.google.com/file/d/1oG0O4zKqw-uD5SeLTrAu16c3Jh8m3LG5/view?usp=… >> >> Could you please help check whether the format is correct"? >> >> I cannot figure out how to open this attribure file in chimera. When I input "open entropy.txt format defattr" in chimerax, I get the following error message: >> >> Invalid "format" argument: Should be one of 'aln', 'amira', 'apbs', 'bild', 'brix', 'ccd', 'ccp4', 'cellpack', 'cmap', 'cmd', 'collada', 'compiled python', 'cube', 'dcd', 'delphi', 'dicom', 'dock', 'dsn6', 'dv', 'emanhdf', 'fasta', 'fsc', 'gltf', 'gopenmol', 'hdf', 'hssp', 'html', 'ihm', 'images', 'imagic', 'imod', 'imodmap', 'ims', 'macmolplt', 'markers', 'mmcif', 'mmtf', 'mol2', 'mrc', 'msf', 'netcdf', 'obj', 'pdb', 'pdbqt', 'pfam', 'pif', 'pir', 'positions', 'priism', 'profec', 'pseudobonds', 'python', 'rsf', 'sdf', 'segger', 'session', 'sff', 'situs', 'smiles', 'spider', 'stl', 'stockholm', 'storm', 'swc', 'tom_em', 'trr', 'uhbd', 'uniprot', 'vtk', 'web fetch', 'xplor', or 'xtc' >> >> Could you tell me what is the correct way to open the file? >> >> Thank you, >> Best, >> Yeping >> ------------------------------------------------------------------ >> From:孙业平 <sunyeping(a)aliyun.com> >> Send Time:2021年1月26日(星期二) 11:53 >> To:chimera-users <chimera-users(a)cgl.ucsf.edu> >> Subject:[Chimera-users] how to color an model by an attribute in chimerax >> >> Dear all, >> >> I wish to color an model by an attribute in chimerax. The attribute is the entropy which is calculted by an external software. I wrote the entropy values of each residue in a text file (attr.txt) like the following: >> >> attribute: entropy >> match mode: 1-to-1 >> recipient: residues >> :1 0.0 >> :2 0.0014948 >> :3 0.0090952 >> :4 0.0004805 >> :5 0.1102497 >> :6 0.0095258 >> :7 0.0008226 >> :8 0.0042205 >> :9 0.0037255 >> :10 0.0006678 >> :11 0.0027988 >> :12 0.0193925 >> :13 0.0153925 >> :14 0.0052115 >> :15 0.0020136 >> .......... >> >> However, when I input the command "color byattr attr.txt", I get the following error information: >> "No known/Registered attribute attr.txt" >> >> Could anyone tell me what is the correct way to do this? >> >> With many thanks. >> >> Best regards >> > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users > ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

2 4

Reading cube file from Quantum Espresso pp.x
by Zack Gainsforth 02 Feb '21

02 Feb '21

Hi, I produced some projected wavefunctions in a crystal that I'm working with using Quantum Espresso (DFT). I output these projections to a gaussian cube file using the pp.x program (built into Quantum Espresso). I'm able to read these into ChimeraX but I'm unable to see the atoms -- only the volumetric data. I tried Actions - Atoms/Bonds - Show, but I still don't see the atoms. Is there another step I should take to make them visible? I see something like this: (very nice!) I'm attaching a link to the cube file below -- I can't include it because it is 600 MB. Thanks, Zack https://www.dropbox.com/s/ehhli8h3qr7vd4y/wfc_k001_b329wfc.cube?dl=0

3 5

mapping out water channels in chimerax
by Noor Agip 29 Jan '21

29 Jan '21

Hi, I am working on a membrane protein, and I am trying to map out water channels (responsible for proton conduction from one side of the membrane to another). I am currently doing this manually from one connecting water molecule to the next using the structural analysis/H-bond function. Is there an easier way to do this with 14 linked water/residues? Best wishes, Noor

2 3

Labeling canine Apolipoprotein A-I
by Moradkhan, Tiglath A 29 Jan '21

29 Jan '21

Hi I'm trying to model the N-terminus of mature canine Apolipoprotein A-I using Chimera. However the actual sequence in uniprot is not that of the mature protein. Here is the sequence: MKAALLTLAVLFLTGSQARHFWQQDEPQSPWDRVKDLATVYVDAVKDSGRDYVAQFEASA LGKQLNLKLLDNWDSLSSTVTKLREQIGPVTQEFWDNLEKETEVLRQEMSKDLEEVKQKV QPYLDDFQKKWQEEVELYRQKVAPLGSELREGARQKLQELQEKLSPLAEELRDRARTHVD ALRAQLAPYSDDLRERLAARLEALKEGGGASLAEYHARASEQLSALGEKARPALEDLRQG LLPVLESFKVSLLAAIDEATKKLNAQ The sequence of the mature form is: DEPQSPWDRVKDLATVYVDAVKDSGRDYVAQFEASA LGKQLNLKLLDNWDSLSSTVTKLREQIGPVTQEFWDNLEKETEVLRQEMSKDLEEVKQKV QPYLDDFQKKWQEEVELYRQKVAPLGSELREGARQKLQELQEKLSPLAEELRDRARTHVD ALRAQLAPYSDDLRERLAARLEALKEGGGASLAEYHARASEQLSALGEKARPALEDLRQG LLPVLESFKVSLLAAIDEATKKLNAQ According to how the sequence is labeled in uniprot the first aspartate residue of mature canine Apolipoprotein A-I starts at position 25, and this what Chimera uses. However, for the mature protein this should start at position 1. How can I change the numbering system so the first aspartate residue starts at position 1? I would be very glad for your advice. Thank you. Tiglath

2 1

Copy/combine function in ChimeraX
by Zhang, Rui 26 Jan '21

26 Jan '21

Hi, Is Copy/combine function still not available in ChimeraX? This is the command that I use on daily basis in Chimera. Thanks! Rui Zhang Washington University in St. Louis

2 1

Re: [chimerax-users] [Chimera-users] how to color an model by an attribute in chimerax
by Elaine Meng 26 Jan '21

26 Jan '21

On Jan 25, 2021, at 7:47 PM, sunyeping <sunyeping(a)aliyun.com> wrote: > > Dear all, > I wish to color an model by an attribute in chimerax. The attribute is the entropy which is calculted by an external software. I wrote the entropy values of each residue in a text file (attr.txt) like the following: > > attribute: entropy > match mode: 1-to-1 > recipient: residues > :1 0.0 > :2 0.0014948 > :3 0.0090952 > :4 0.0004805 > :5 0.1102497 > :6 0.0095258 > :7 0.0008226 > :8 0.0042205 > :9 0.0037255 > :10 0.0006678 > :11 0.0027988 > :12 0.0193925 > :13 0.0153925 > :14 0.0052115 > :15 0.0020136 > .......... > However, when I input the command "color byattr attr.txt", I get the following error information: > "No known/Registered attribute attr.txt" > > Could anyone tell me what is the correct way to do this? > With many thanks. > Best regards Hello, Since this is a ChimeraX question, better to send to the chimerax-users(a)cgl.ucsf.edu address CC'd here instead of the chimera-users list. (1) First you need to make sure the text file is the right format. It should be tabs (not just a space) before the residue number and between the residue number and the value, e.g. as described here: <https://rbvi.ucsf.edu/chimerax/docs/user/formats/defattr.html> (2) Then (after the atomic structure is open), open the attribute file with the "open" command, e.g. with pathname of your file, or if you want use a file browser window to find the file, "open browse". It is easiest to first name the file ending in .defattr so that ChimeraX will know what kind of file it is supposed to be. <https://rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#defattr> (3) then the Log should report that the attribute named entropy is assigned and you are ready to do the coloring. The coloring command could be something like color byattribute entropy palette rainbow ...there are several other options, see <https://rbvi.ucsf.edu/chimerax/docs/user/commands/color.html#byattribute> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

1 0

Re: [chimerax-users] windows 10 GPU acceleration?
by Tom Goddard 24 Jan '21

24 Jan '21

Hi Chuck, Glad you figured it out. I wonder what that graphics scheduling option is doing. Tom > On Jan 24, 2021, at 3:36 PM, Sindelar, Charles <charles.sindelar(a)yale.edu> wrote: > > Hey, I figured it out! There is some kind of new windows option called hardware-accelerated graphics scheduling, in the graphics settings->change default graphics settings control panel. I turned it off, and boom- ChimeraX started using the Nvidia. Thanks for the pointers- definitely helped me guess the solution. Maybe this will help someone else… cheers! > > From: Tom Goddard <goddard(a)sonic.net> > Sent: Sunday, January 24, 2021 2:38 PM > To: Sindelar, Charles <charles.sindelar(a)yale.edu> > Cc: chimerax-users(a)cgl.ucsf.edu > Subject: Re: [chimerax-users] windows 10 GPU acceleration? > > Hi Chuck! > > Yes ChimeraX and Chimera should both be using your laptop Nvidia 2080 GPU and not the Intel graphics. Chimera(X) does not choose the GPU and does not even know that there is more than one -- nothing in the OpenGL graphics library gives that information. It is up to the Windows operating system to decide what GPU used, and it usually makes the right choice. There is in fact a flag in ChimeraX that tells Windows it should use the Nvidia GPU if available. > > You can see for certain which GPU is being used in Chimera with the command > > graphics driver > > Here's what it reports in the log on my laptop > > OpenGL version: 4.1 ATI-3.10.18 > OpenGL renderer: AMD Radeon Pro Vega 20 OpenGL Engine > OpenGL vendor: ATI Technologies Inc. > > Yours should either save Nvidia or Intel in the output. It may say Nvidia but your 2080 GPU use does not seem to get much use. The GPU will only be used when the graphics are changing -- for instance, use the command "roll" to set the models in motion (and command "stop" to halt them). Even when the graphics is constantly changing if your model is small and lighting mode is simple, it will probably show the GPU is hardly working. Use "full" or "soft" lighting to get ambient shadows and that should load the GPU some ("lighting full", or "lighting soft"). > > The high performance graphics mode you set in Windows should certainly make the Nvidia GPU get chosen. > > If ChimeraX "graphics driver" says the Intel GPU is being used then something is clearly messed up. But it must have something to do with your Windows and graphics driver configuration. In fact are you sure you have a working Niovida graphics driver installed? Are there any other apps you use where you see the Nvidia GPU in use? > > Tom > > > > > On Jan 24, 2021, at 10:09 AM, Sindelar, Charles <charles.sindelar(a)yale.edu <mailto:charles.sindelar@yale.edu>> wrote: > > Dear Tom, Elain, Eric et al, happy new year to you and I hope all is well. > > I was wondering how much GPU acceleration I can hope for with my new Dell XPS 17, for either ChimeraX or Chimera? Right now I am noticing that when I use the programs, all the graphics load goes to my integrated Intel graphics GPU, and frame rates are not impressive. The Nvidia 2080, which should be awesome, sits idling. This is on Windows 10. I tried setting the Windows “Graphics Settings” control panel for “high performance”, which should try to make Chimera(X) use the NVidia, as far as I know, but nothing happens. > > Thanks and cheers! - Chuck > _______________________________________________ > ChimeraX-users mailing list > ChimeraX-users(a)cgl.ucsf.edu <mailto:ChimeraX-users@cgl.ucsf.edu> > Manage subscription: > https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users <https://nam12.safelinks.protection.outlook.com/?url=https%3A%2F%2Fplato.cgl…>

1 0

windows 10 GPU acceleration?
by Sindelar, Charles 24 Jan '21

24 Jan '21

Dear Tom, Elain, Eric et al, happy new year to you and I hope all is well. I was wondering how much GPU acceleration I can hope for with my new Dell XPS 17, for either ChimeraX or Chimera? Right now I am noticing that when I use the programs, all the graphics load goes to my integrated Intel graphics GPU, and frame rates are not impressive. The Nvidia 2080, which should be awesome, sits idling. This is on Windows 10. I tried setting the Windows "Graphics Settings" control panel for "high performance", which should try to make Chimera(X) use the NVidia, as far as I know, but nothing happens. Thanks and cheers! - Chuck

2 1

CastP surfaces in ChimeraX/ Chimera
by Y. Mutum 20 Jan '21

20 Jan '21

Hi Is there a way to open the results from CastP results in 'ChimeraX' and visualise the surfaces calculated using CastP? In this case, the pdb is 3cx5, and the surfaces are calculated from CastP webserver. Just on using Chimera (version 1.15c) - I have also tried to open the CastP results using 'Chimera', but the molecular surfaces display are failing (picture attached). I followed up the abberant surface-calculation problems in https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/surfprobs.html. However, the display surfaces are all still failing - I tried the first 2 suggestions relevant to mine, but they are still failing. The first - which involves splitting the chain using the command 'split', shuts down the Castp: surfaces-window in Chimera and I can't see of a way to retrieve this CastP window with the list of surfaces. As, I do not want to split the model, I tried the second suggestion of 'surfcat one' (as CastP server selects atoms from multiple chains to create surfaces). I am not sure if I want to mess up with the Vanderwaal radii (the third suggestion) either, as these surfaces were calculated in CastP with a specific probe radius. Would you have any suggestions of how to use ChimeraX to open and analyse molecular surfaces calculated by CastP? Last, but not the least, if suppose you have to end up using Chimera if ChimeraX doesn't support .poc files, could you please suggest this work-around for opening these problematic CastP-calculated-surfaces in Chimera? Thanks Yaikhomba [cid:8c139fcc-51aa-496c-9f20-9c01badbbe12]

3 17

Re: [chimerax-users] video of digestion kinetics
by Elaine Meng 18 Jan '21

18 Jan '21

Hi Tynan, Besides abruptly hiding atoms and bonds, you could fade them in or out over time (spread hiding across multiple movie frames), or don't hide them but select them (shown as green outline), or color them differently, or show them with different styling like fatter or thinner sticks, etc. These are all things you can do with the commands of either program, normal stuff that people frequently do when making figures or movies. Or instead of (or in addition to) changing how the peptide is shown, you could show a 2D label that is an arrow pointing to the cleavage point (see 2dlabels command of either program). Elaine > On Jan 18, 2021, at 12:04 PM, Tynan A. Becker <tabecker(a)alaska.edu> wrote: > > Hi Elaine, > Thank you for the very quick response. The info does help. I was thinking that I might be able to take this approach. And I don't mind learning the command line > > However, I was also wondering if there was a way to highlight the peptide bonds between residues to show the actual cleavage points and what gets added as time goes on. This would be a more accurate representation of my data because some peptides are "lost" due to limitations in mass spec rather than the digestion (a very short peptide might not have been digested, but also wasn't IDed by the instrument). > Thank you! > Tynan > > -------- Forwarded Message -------- > Subject: Re: [chimerax-users] video of digestion kinetics > Date: Mon, 18 Jan 2021 11:47:07 -0800 > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Reply-To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> > To: Tynan A. Becker <tabecker(a)alaska.edu> > CC: chimerax-users(a)cgl.ucsf.edu > > > Hi Tynan, > I'm not sure if you meant to send this to the chimera-users(a)cgl.ucsf.edu list or the chimerax-users(a)cgl.ucsf.edu list. Anyway, using either program, UCSF Chimera or UCSF ChimeraX, in general you would need to make a command file for what happens during the movie. The command file could include hide successive parts of the peptide, i.e. if residues 10-12 get cut off first, hide them, then several steps (movie frames) later hide the next set of residues to get cut off, etc. > > In either program, making a command script would require learning the commands, so you would need to invest some time. In Chimera, however, there is also a graphical interface to movie recording, so if you are able to use the menus instead of commands to get to various states you want in your movie (e.g. with more and more of the peptide hidden), with this Movie Recorder interface you can save them as scenes and place them on a timeline. Still, however, at a minimum it will require learning how to use the menus of Chimera to do all the coloring, styles, 2D labels etc. that you want in your movie. > ChimeraX "making movies" page: > <https://rbvi.ucsf.edu/chimerax/docs/user/movies.html> > > Chimera "making movies" page: > <https://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/movies.html> > Chimera Movie Recorder tool: > <https://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/recorder/recorde…> > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > >> On Jan 18, 2021, at 10:32 AM, Tynan A. Becker <tabecker(a)alaska.edu> wrote: >> >> Good morning, I have kinetics data from the in vitro digestion of a protein by several enzymes. For each enzyme, I have 8 time points with peptides that remain intact at that point of time (which also gives me the cleavage sites added between adjacent time points). I was trying to figure out to model this in Chimera, including being able to show the protein from multiple sides. Looking online, I see that you have some videos with proteins showing alternate conformations. Do you think it possible for me to show the cleavage sites that develop sequentially over time in a specific protein as it is digested? >> Thanks, Tynan >

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video of digestion kinetics
by Tynan A. Becker 18 Jan '21

18 Jan '21

Good morning, I have kinetics data from the in vitro digestion of a protein by several enzymes. For each enzyme, I have 8 time points with peptides that remain intact at that point of time (which also gives me the cleavage sites added between adjacent time points). I was trying to figure out to model this in Chimera, including being able to show the protein from multiple sides. Looking online, I see that you have some videos with proteins showing alternate conformations. Do you think it possible for me to show the */cleavage sites/* that develop sequentially over time in a specific protein as it is digested? Thanks, Tynan

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Black/Dark Theme
by Petrychenko, Valentyn 13 Jan '21

13 Jan '21

Dear ChimeraX Developers Team, Do you have in your features list an dark or black GUI theme? I understand that stylistic features have lover priority than a really useful ones, but during many hours of work every day in ChimeraX white GUI eyes getting tired especially at late hours and especially when it contrasts with dark interface of the rest of the system and other dark themed software. I really looking forward to see a dark theme feature in future updates. Respectfully yours, Valentyn Petrychenko

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Question about the comparative homology modelling tool
by Moradkhan, Tiglath A 12 Jan '21

12 Jan '21

Hi I have two questions about the homology modelling tool: 1. Why is the default number of models to be built five? Does having five models provide a better choice for choosing the best model? 2. In evaluating a protein model which of the following parameters plays a much more dominating role: zDOPE, predicted RMSD or the predicted native overlap? Or do all three measures contribute the same effect on model evaluation? For instance a model might have a low zDOPE score but have a higher RMSD while another model might have a much more positive zDOPE score but a lower RMSD. Based on this, would the first model be the better one to pick or do both models have equal weight in terms of overall model quality? I would be very glad for advice. Thanks Tiglath

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high results tiff
by Fabian Glaser 10 Jan '21

10 Jan '21

Dear experts, I am sorry to bug with this issue again, but I dont’ find a good tutorial or clear instructions about the right way to prepare figures with high quality for publication with chimeraX, and I find myself again and again making them with chimera, since it seems I am able to produce 300 dpi with chimera on tiff for example using the save image dialogue, but on chimeraX I am only able to produce them with 72 dpi using the save command. I have tried all kind of sizes but… well for me it does not work yet. Again, may this is trivial, but I am not an expert in graphics, and if somebody could guide me would be really thankful. Thanks in advance, Fabian Best, Fabian Fabian Glaser PhD Bioinformatics Knowledge Unit - BKU The Lorry I. Lokey Center for Life Sciences and Engineering Technion - Israel Institute of Technology, Haifa, Israel Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/ Tel +972 (0) 4 8293701

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Re: [chimerax-users] Stereo mode error
by Tom Goddard 07 Jan '21

07 Jan '21

Hi J.C., Since Chimera works in stereo and ChimeraX does not I think the problem is almost surely that ChimeraX requires a "core" OpenGL context (ie using modern OpenGL) while Chimera requires a "legacy" OpenGL context. I assume ChimeraX is working for you not in stereo. So it can get a core context, but apparently not a core stereo context. It looks like the Nvidia driver is not providing a core OpenGL stereo context. But Nvidia has clearly stated that it does support this in their 3D Vision FAQ https://nvidia.custhelp.com/app/answers/detail/a_id/4845 "Without 3D Vision, will NVIDIA Quadro GPUs still support OpenGL Quad-buffered Stereo? Absolutely YES. OpenGL Quad-buffered Stereo is not affected by changes to the 3D Vision driver." ChimeraX is asking for quad-buffered stereo core context and "core" contexts are the standard of current OpenGL. So if we believe Nvidia's statement then their driver will give this kind of context. And that suggests that you have a driver configuration setting that prevents it. It is certainly also possible that the Nvidia driver you are using is simply broken in its ability to provide core stereo contexts. But I think it is more likely you have it configured to not give such a context, possibly your X server "Option "Stereo" "10"" setting is the cause. When the Nvidia driver provides a core OpenGL stereo context this does not mean your 3D Vision glasses will work. In fact the above 3D Vision FAQ very clearly says it will not work with a current Nvidia driver unless a separate 3D Vision USB driver is installed. "NVIDIA announced it is no longer supporting 3D Vision. What does this mean? Hardware: NVIDIA is no longer selling the 3D Vision emitters and glasses. Drivers: R418 graphics drivers will be the last driver to contain the 3D Vision driver package. The R418 branch will be supported until January 2020. In addition, NVIDIA will decouple the 3D Vision USB driver from the graphics driver. NVIDIA will provide the 3D Vision USB driver package as a separate installer on NVIDIA.com moving forward - see Quadro Advance Options <https://www.nvidia.com/object/quadro-advance-options.html>. This will allow users to upgrade the graphics driver while continuing to use the standalone 3D Vision USB driver." If this statement from Nvidia is true then the 3D Vision emitter on your computer can only work if you have installed a separate 3D Vision USB driver. If the emitter does not work the screen will show a double image and stereo software like ChimeraX, Chimera and Coot will not complain but you will not see it in stereo through the glasses because the glasses cannot synchronize to the interleaved in time left and right eye images without the infrared emitter. It is possible that that separate 3D Vision USB driver does not work with a core OpenGL context. Kenneth Satyshur has several legacy Nvidia stereo systems and may know how to make ChimeraX work in stereo with 3D Vision. Ultimately, you are trying to use no longer supported hardware. Honestly Nvidia never supported 3D Vision well, and Windows is much more likely to work than Linux. It probably can be made to work with ChimeraX if enough hours are sunk into it, and will certainly be easier if you use old graphics software such as Chimera or Coot which was written based on the legacy OpenGL that 3D Vision originally worked with. Tom > On Jan 7, 2021, at 5:53 AM, Jean-Christophe HAESSIG <haessigj(a)igbmc.fr> wrote: > > Le mardi 05 janvier 2021 à 10:31 -0800, Tom Goddard a écrit : >> Hi Jean-Christophe, > Hi, > > That was a *very* insightful answer, thank you vey much. But at the > same time it's a bit saddening because it sounds like there will be no > way to use ChimeraX fully on this setup. > > My tests indicate that for the time being, 3D Vision still works with > the latest Nvidia driver on Linux. Despite nvidias decision to retire > 3D Vision, it only means they will stop producing shutter glasses. The > following FAQ entry makes that a little clearer : > https://nvidia.custhelp.com/app/answers/detail/a_id/4845 > Still, that doesn't explain how standard OpenGL calls would not be > supported on a recent driver. Maybe using 'Option "Stereo" "10"' in X > selects an alternate code path where only legacy contexts are > available. On the other hand, it seems this is the only way to get the > glasses to work. In fact, I tried every single stereo mode of the > nvidia driver, and all of them except one gave the same results : the > programs using the legacy contexts worked and ChimeraX crashed. > I also tried Chimera and indeed, it works as you suggested. > > In mode 14 (dubbed "Generic Stereo for DP") however, I couldn't get any > of the programs to work. Stereo is reported as disabled in nvidia- > settings but that could simply be beacuse there is no DP screen > attached. Anyway, it sounds more like this mode could support one of > the more recent GL calls. > > I guess I will keep the older 3D vision sets to run coot and chimera, > and seek more recent hardware for chimeraX. > > J.C. Haessig -- systems administrator, IGBMC > >

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Stereo mode error
by Jean-Christophe HAESSIG 05 Jan '21

05 Jan '21

Hi, I'm in charge of software packaging for our users at IGBMC. I'm trying to make stereo mode work since we still have several 3D vision sets. Even if that hardware has been retired, it seems that there isn't a more practical solution to 3D visualization ATM. We are going to test how it goes with a VR headset, but it already seems that not being able to look at anything else while using it will be a hindrance. I found a message on that subject dating back to June 2017, but I get the same errors even with the 0.1alpha2 version which seems to match what would have been current at that time : An error occurred in drawing the scene. Redrawing graphics is now stopped to avoid a continuous stream of error messages. To restart graphics use the command "graphics restart" after changing the settings that caused the error. Traceback (most recent call last): File "/usr/lib/ucsf-chimerax/lib/python3.7/site- packages/chimerax/core/updateloop.py", line 73, in draw_new_frame view.draw(check_for_changes = False) File "/usr/lib/ucsf-chimerax/lib/python3.7/site- packages/chimerax/graphics/view.py", line 165, in draw self._draw_scene(camera, drawings) File "/usr/lib/ucsf-chimerax/lib/python3.7/site- packages/chimerax/graphics/view.py", line 205, in _draw_scene camera.set_render_target(vnum, r) File "/usr/lib/ucsf-chimerax/lib/python3.7/site- packages/chimerax/graphics/camera.py", line 442, in set_render_target render.set_stereo_buffer(view_num) File "/usr/lib/ucsf-chimerax/lib/python3.7/site- packages/chimerax/graphics/opengl.py", line 1206, in set_stereo_buffer GL.glDrawBuffer(b) File "src/errorchecker.pyx", line 58, in OpenGL_accelerate.errorchecker._ErrorChecker.glCheckError OpenGL.error.GLError: GLError( err = 1282, description = b'invalid operation', baseOperation = glDrawBuffer, cArguments = (GL_BACK_RIGHT,) ) The host computer runs ubuntu 20.04 with the latest nvidia drivers (455). ChimeraX is deployed through a singularity container based on ubuntu 18.04. I got glxgears and coot running on the same setup (in 0.8.2 since latest coot also has a known bug in hardware stereo rendering as of now) Can anyone make sense of the error above ? I have a programming background so I can have a look but I have no idea where to start. Thanks, J.C. Haessig -- systems administrator, IGBMC

2 1

VR for DICOM images
by Tom Goddard 04 Jan '21

04 Jan '21

H Gabriel, I am glad you were able to get ChimeraX to work with the Oculus Rift to look at DICOM images. I think this could be a useful feature but it has a long ways to go. ChimeraX is primarily used for molecular visualization, electron microscopy, and 3d light microscopy. The DICOM medical imaging capabilities have had very little development. As you found out the "volume appearance" settings are almost all useless. That was a first try to borrow some image rendering settings from other software that is designed for medical imaging data, but as you saw it does not look good at all. The trouble is that the ChimeraX volumetric rendering is different than other medical imaging software and I have not had enough time to figure out the differences. I have not looked at Invesalius -- thanks for that suggestion. Although some of the volume appearance presets have the brightness curve as a horizontal line, they use different transparencies and colors along that horizontal line. Still I am not surprised that they don't work right. They probably should not have been added to ChimeraX because they are not working correctly. If you can figure out useful presets in Hounsfield units by manually adjusting the curve in ChimeraX Volume Viewer and setting colors for each node, I could add your specific presets to ChimeraX (and probably take out those old broken presets that were translated from other software). You can add vertices to the brightness curve on the histogram in Volume Viewer by right clicking and choosing menu entry "New Threshold". The color button above the histogram changes the color of the last vertex on the curve that you clicked on. This is easiest not using VR. If you get a useful setting you can use the command "volume settings #1" (if your DICOM model is #1) and it will report all the settings including "image levels" and "image colors" which describe the brightness curve. Those are the values I would need to add a volume appearance preset. Did you see this ChimeraX VR DICOM tutorial? Maybe it has some useful info for understanding the current limited capabilities. https://www.cgl.ucsf.edu/chimerax/docs/user/tutorials/dicom-vr.html <https://www.cgl.ucsf.edu/chimerax/docs/user/tutorials/dicom-vr.html> And this documentation page on ChimeraX DICOM page summarizes the features (not specific to VR). https://www.rbvi.ucsf.edu/chimerax/docs/user/dicom-quickref.html I agree with you that there is great potential for VR for medical imaging. It will take years of software improvement to make it work reasonably well, and since it is far from our primary audience for ChimeraX I cannot promise it will ever get those improvements. Tom > On Jan 4, 2021, at 12:31 PM, Biomodelos 3D <unidadbiomodelos3d(a)gmail.com> wrote: > > Tom, thanks for your answer, I finally was able to use ChimeraX with Oculus Rift and it's absolutely amazing!. (I may have issues with some USB contacts in my notebook, don't know really). > My first concern is about DICOM images, as we produce Biomodels (VR, AR and 3D printed). I've been playing with ChimeraX Volume Viewer and Oculus. I found a lot of advantages to accelerate and improve our workflow for VR Biomodels and online demonstrations, I'd like to share: > -We can enter a VR environment immediately, no need of complex segmentation and post processing. This is really fast! and allows us to face emergency cases (usually our job can't face emergencies). > -We can directly measure in 3D and see those measures in real time. > -Doctors can have a much more realistic sense of the problem, in a much faster way, and relate it to different tissue densities. > -Working in VR over original dicom images, many dimensional errors are avoided (any segmentation process implies dimensional errors). > -Also, interpretation errors (biomodelist's most important problems) are avoided, as doctors can see the study in VR by themselves, over an unaltered set of dicom images. > So I think ChimeraX VR capabilities are a complete game changer for doctors and surgeons. > > Beside, I have some questions: > I created a .txt to load a buttonpanel having Volume Appearances Presets (file attached). It works really fine, but I noticed some issues: > Black & White does not work > Glossy II and Glossy have all points over an horizontal line > High Contrast and Low Contrast have no difference (and have all points over an horizontal line) > Pencil does not work > Soft Skin II and Soft Skin III are the same > Soft on Blue and Soft on White have no difference (and all points over an horizontal line) > Appearances Presets look pretty different in ChimeraX compared to other Dicom Viewer software, can it be improved? > We use Invesalius, an open source brazilian software, as our mainstream workflow to produce volumetric renderings and .stl or .obj surfaces from dicom images. Unfortunately, it has no real time VR or AR tools. But is really good in Volumetric Rendering and segmentation of surfaces based in Hounsfield scale thresholds. So I wonder if some kind of knowledge-interchange may be useful for both developments? Please let me know if you think so. > > Thanks again! > > Gabriel Massano > Biomodelos 3D, Hospital de Ninos, Córdoba, Argentina > www.biomodelos3d.com.ar <http://www.biomodelos3d.com.ar/> > <ChimeraX Volume_Presets.txt>

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Deleting lipid molecules
by Moradkhan, Tiglath A 04 Jan '21

04 Jan '21

Hi Elaine Thank you for the help. I figured out what I was doing wrong. I wasn't using the proper syntax to delete the lipid molecules. Thanks Tiglath

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Bottleneck Large Surfaces
by Anderson, Jacob 04 Jan '21

04 Jan '21

With large colored surfaces of maps ~2.4GB, I experience a lag/delay of several seconds during rotation and translation. Is it obvious where the bottleneck might be that causes the lag? I am running ChimeraX on a 3090 gpu w/ 128gb ram, & 12 core CPU. Might there be ways to change other graphics settings to make the manipulations have a less observable delay? ~jacob

3 7

Sequence viewer Background color
by Y. Mutum 02 Jan '21

02 Jan '21

Hi This is a quick question, which I couldn't find online. I'm using ChimeraX-0.93 and was looking at the sequence of a protein chain. The background of the sequence viewer is black (picture attached) - is there any way to change it to some light color, as I can barely see the letters? I tried background color -but that changes for the molecule in display not the sequence. I also checked settings for the sequence viewer but there doesn't seem to be a setting specifically for the background sequence viewer either. Thanks Yaikhomba

2 2

Computing protein cavities
by Y. Mutum 29 Dec '20

29 Dec '20

Hi This question is on calculating empty cavities of large protein complexes (~2 MDa) For example, the pdb-id: 6J5K. I have tried a few webservers and they are ignoring to calculate such large protein-pdb files as a whole. Does ChimeraX have tools that can be installed from the 'More-Tools' or an inbuilt one to calculate protein cavities in ChimeraX? If you could suggest external programs for computing cavities, that are reliable for such large protein-inputs, it would be also of a great help. The cavities need not be sealed by proteins all around - they can still be open to the bulk solvent. Thanks Yaikhomba

2 2

ChimeraX "color by conservation" tutorial
by Elaine Meng 29 Dec '20

29 Dec '20

In case anyone is interested, there's a new tutorial on coloring by sequence conservation using ChimeraX (requires version 1.1 or newer). It has click-to-execute links if you view it in the ChimeraX built-in browser. <https://www.rbvi.ucsf.edu/chimerax/data/conservation-coloring/conservation-…> Happy holidays! Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

3 3

setting up mousemode - translate z - set pivot
by Helge Paternoga 22 Dec '20

22 Dec '20

Hi Elaine and Tom, Thanks for the explanations, that was very helpful. The build-in shift functionality indeed explains the translate/rotate behaviour! For me the shift button + "reversed" translate/rotate functions work perfectly, so I guess I will keep it that way. Is there anything else that speaks against it? For fitting, I am dealing with ribosomes and I have come to align the map I am fitting into in a way that makes the features clearly distinguishable (i. e. the straight solvent side of the large subunit viewed from the side), then I just move in my new map rotate to align the features and dump it using the z translate until it is in the other map, followed by fit in map. I was contemplating on how much I should stick to my old habits vs. trying new behaviours that might be more effcient in the long run. It is clear that ChimeraX offers many new opportunities for improving the workflow, but for now I like to keep my old logic (which cleary comes from using Chimera for a long time). I like to have three separate keys for rotating - xy translating - z translate that can be modified for the selected model (or dragged, will look into that). Therefore, I came up with the following setup: mousemode shift leftMode 'translate selected models' mousemode shift middleMode 'rotate selected models' mousemode shift wheel contour mousemode setting contour speed 0.1 mousemode control wheel 'translate selected models' mousemode setting zoom speed -1 fun F1 cofr sel camera ortho set bgColor grey lighting soft This actually leaves the right mouse button completely free and I was already wondering what could be a good function to map here! An unrelated observation that I had was that with grey background the selection rectangle while holding control is not visible on the background anymore (It works with white and black). Helge

2 1

setting up mousemode - translate z - set pivot
by Helge Paternoga 21 Dec '20

21 Dec '20

Dear ChimeraX users, I am currently using the homeoffice time to finally get into ChimeraX, coming from Chimera. I just discovered "mousemode" and am trying to set up the controls to my liking. My goal is to make the fitting process of models and volumes into cryo-EM maps as smooth as possible. Currently, I use the following commands which are entered in the "execute these commands at startup" option in the settings => Is this the best way to permanently change the key-mapping? I could not find an .ini file, yet. mousemode shift leftMode 'translate selected models' mousemode shift middleMode 'rotate selected models' mousemode rightMode zoom mousemode shift wheel contour mousemode setting contour speed 0.1 My idea is to have the following set up: left mouse - turn all models (default) middle mouse - translate xy (default) right mouse - zoom shift left mouse - turn selected model shift middle mouse - translate xy selected model shift right mouse - translate z selected model scroll wheel - contour volume control right mouse - set pivot on selected model Turning and translating the models works well, also while holding shift for the selected model. As a side note, 'translate selected models' rotates the selected models in place whereas 'rotate selected models' translates in xy, is this intentional? => I would like to move the selected model in the z direction with the right mouse button while holding shift, is there an option for "translate z" ? => I am often re-setting the pivot point, therefore I would like to bind this function ("Set Pivot") to the mouse as well, does this option exist? I tried "pivot" but it did not work for cryo-EM volumes. Many thanks for reading, Helge

3 2

Showing waters changes lighting
by Daniel Asarnow 18 Dec '20

18 Dec '20

Hi all, I have a few maps and models loaded, which have a couple hundred water molecules. When I display all the waters using 'show :HOH' the lighting changes. It makes "soft" look like "flat" and creates what looks like more ambient reflection in "full" or "simple." I embedded some screenshots below. My guess is something about a depth or lighting calculation is affected by all the waters, does anyone recognize what setting would need to change to correct this? Soft, shadows false: [image: image.png] Same after show :HOH [image: image.png] Full, shadows false [image: image.png] Same after show :HOH [image: image.png] Best, -da

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Holiday greetings from the ChimeraX team!
by Elaine Meng 18 Dec '20

18 Dec '20

The Chimera(X) team at the UCSF RBVI wishes you a safe and happy holiday season! Our holiday card is virtual this year: =-=-=-=-=-= Atoms of Apoferritin At a miraculous 1.22 Å resolution, the electron microscopy map of mouse apoferritin (right, EMDB 11638) can be mistaken for an atomic model (left, PDB 7a4m), with each atom standing out. The map from Nakane et al. (2020 Nature 587:152-156) shows glimpses of the lightest atoms, hydrogen, directly revealing the hydrogen-bonding network. Ferritin stores iron, as many as 4500 ions (Fe3+), as crystallites within its shell of 24 proteins. Apoferritin, ferritin without its iron cargo, has rock-like stability, making it ideal for divining the limits of electron microscope resolution. The images were made with UCSF ChimeraX, using ambient-occlusion lighting, coloring to delineate trimeric subunits within the dodecahedral shell, and curved helix tubes. Best wishes for a happy and healthy 2021! Conrad, Greg, Elaine, Tristan, Tom, Scooter, Eric and Tom =-=-=-=-=-= Full-resolution image: <https://www.rbvi.ucsf.edu/Outreach/card-gallery/2020-apoferritin/2020a.png <https://www.rbvi.ucsf.edu/Outreach/card-gallery/2020-apoferritin/2020a.png>> Gallery of previous cards back to 1985: <https://www.rbvi.ucsf.edu/Outreach/card-gallery/index.html <https://www.rbvi.ucsf.edu/Outreach/card-gallery/index.html>>

1 0

inaccurate color box in the Models panel
by Daniel Larsson 17 Dec '20

17 Dec '20

Hi all, I'm trying to color multiple models in the same color using the color column in the Models panel. When I use the eye-droppper in the macOS colors panel, which pops up when I click on the color box, and then sample the middle of another color box, it gives me a slightly different RGB value. For example, if I start out with (209,35,16), what I get is (206,31,0). Another way of saying it is, if I sample the same color box with the eye-dropper repeatedly, the color changes. I can start out with a bright red color and then repeatedly sample the same box over and over and the color becomes a dark brown. What's up with this? Is it the macOS doing something with the colors of the boxes? Related, is there a way of getting the current RGB color of a model (or all models)? Thanks in advance! Regards, Daniel När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy

3 5

Extract TIFF images from a density map
by Andrea Dallapè 15 Dec '20

15 Dec '20

Hi all, I really hope that you all are healthy and safe. I would like to ask you if there is a method/command script to extract TIFF images from a density map. Basically, I used the "plane" option in Volume Viewer to see all the planes contained in the map. Now I would like to extract all the planes in TIFF images. Is this possible? Could you suggest to me how to deal with it? Thank you for your kind attention. Have a great day, Andrea

2 4

Batch save the image of each chain
by Yong Liu 12 Dec '20

12 Dec '20

Hi All, I would like to save the image of each chain in one command. I have wrote following python code, but it is not working. Is anybody know how to fix it? # save the image of each chain def batchSave(session): chainID_list = info chains for x in chainID_list: chainID = chainID_list.split() ID = chainID[-1] save "Desktop/ID.png" width 4000 height 4000 transparentBackground true def register_command(session): from chimerax.core.commands import CmdDesc, register desc = CmdDesc() register('batchSave', desc, batchSave, logger=session.logger) register_command(session) Best, Yong Liu

2 4

Superimpose overall structure
by Zheng, Fengwei 11 Dec '20

11 Dec '20

Dear ChimeraX developers, Thank a bunch for developing this so gracious and powerful software for our community! May I ask how to superimpose the overall structures of two analogues? e.g., the E. coli sliding clamp beta is a ring-shaped homodimer (two chains), while the yeast sliding clamp PCNA is a ring-shaped homotrimer (three chains), and their overall structures are quite similar, but when I use the matchmaker to superimpose them, it seems always only use the chain A, but not the all chains, pls see figures below~ Stay safe and warm, Many thanks! [cid:d0647b0e-e6db-459b-9f0b-72ee21eb06c7] Best, Fengwei

2 2

Saving models in ChimeraX
by Moradkhan, Tiglath A 10 Dec '20

10 Dec '20

Hi I have a question about saving homology models in ChimeraX. Does the save command allow saving homology models as pdb files? If so then how is it possible to specify which folder to save homology models? Thanks Tiglath

2 1

Handling gltf file
by Suzanne Duce (Staff) 10 Dec '20

10 Dec '20

Hi, When I import a .glb gltf file that I generated in ChimeraX into Blender to reduce its file size. The colouring seems to be lost. Is there a way to reduce the .glb file size in ChimeraX (or using another program)? Or not to lose the colours when importing it into Blender? Regards, Suzanne The University of Dundee is a registered Scottish Charity, No: SC015096

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Change AltGr
by Daniel Esteban Palma Igor 09 Dec '20

09 Dec '20

Hi, pressing AltGr takes the cursor to the command line, is there any way to change this key? I can't write some characters when the ipython shell is docked. Regards, Daniel Palma Igor

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Move model from position
by Lara Koehler 09 Dec '20

09 Dec '20

Dear chimeras users and developers, I would like to translate and rotate a model according to the rotation and translation matrix given by a fitmap. More precisely : I fit model #2 in map #1 and save the corresponding translation and rotation matrix with the save command. Then, I want to turn and move a model #3 so that it has the same position and rotation as model #2 (each correspond to the same pdb file). However, I want to do this automatically, so I need to do it from the matrix that is saved in a .positions file, and not from the (axis, axis point, rotation angle and shift along axis) values given by fitmap, but from the Matrix rotation and translation values. So far, - I compute the axis of rotation and the angle from the rotation matrix given by fitmap models #2 inMap #1 - I turn #3 around this axis and angle, in coordinateSystems #1 - I apply the translation also measured by fitmap models #2 inMap #1 to #3 (with three calls of the move command, for each axis x,y,z) However, there is a small gap between model #2 and model #3, whereas both should be at the exact same position. Maybe this has to do with the rotation center that is used in fitMap, but it cannot be saved in a .positions file, and I don't know how to recover it from the matrix rotation and translation given by fitmap. Do you have any idea of what I'm doing wrong, or how I could place model #3 at the same exact position as model #2 from the .positions file of model #2, and by moving and rotating model #3 ? (What I want to do then is re-apply this same transformation to build a chain of the same protein) Thanks, Lar Lara KOEHLER Laboratoire de Physique Théorique et Modèles Statistiques Bureau L123 - Bâtiment 530 - Rue André Rivière 91400 Orsay [ http://www.universite-paris-saclay.fr/ | www.universite-paris-saclay.fr ]

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multiple isosurfaces for one map
by Daniel Larsson 07 Dec '20

07 Dec '20

Is it possible to visualize two surfaces for the same model? I was thinking for example for the purpose of showing two different levels of a map with the lower one as a semi-transparent surface. The work-around is to load the same map twice into two different models, but that will take up more memory and is more cumbersome. Regards, Daniel När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy

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downtime on Monday, December 7, 2020
by Elaine Meng 03 Dec '20

03 Dec '20

Dear Chimera and ChimeraX users, We will be doing some system maintenance on Monday, December 7. During this downtime, which we expect to last one day, the Chimera and ChimeraX websites, downloads, e-mailing lists, and several web services accessed by the programs will not be available. Apologies for any inconviences this may cause, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Plugin developers switch from PyQt5 to PySide2
by Tom Goddard 02 Dec '20

02 Dec '20

For those who develop ChimeraX plugins with graphical user interfaces, today we switched ChimeraX from using PyQt5 to using PySide2. These are nearly identical Python interfaces to the Qt window toolkit. In your code you will probably only need to change imports of PyQt5 to instead import PySide2. There are a few other small differences (e.g. pyqtSignal becomes Signal, and QAction callbacks may not have the same arguments) and more details about the differences are in this ChimeraX ticket <https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/1635#comment:34>https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/1635 <https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/1635> We made the switch because PySide2 has a bigger community development team, part of the Qt project, and has less restrictive licensing. Tom

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Add Chain to AtomicStructure
by Daniel Esteban Palma Igor 02 Dec '20

02 Dec '20

Hi, is there a way to add a Chain object to an AtomicStructure? Regards, Daniel Palma Igor

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BUG - NotADirectoryError when start Chimerax
by 江文宏 01 Dec '20

01 Dec '20

Hi, I am a phD from Peking University, Beijing, China. And I downloaded the latest version(1.1) of Chimerax for Centos. And I installed the chimerax in the linux (centos7) by yum install ucsf-chimerax-1.1-1.el7.x86_64. And everything went well for the install/compiling process. However, when I started the chimerax in the terminal, the terminal returned this error: Do you have any idea about such errors? I also tried the older version(1.0), but I got the same error. BTW, I used python3.8. Thanks! All the best, Wenhong Jiang

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New color picker alpha channel and custom color
by Daniel Asarnow 30 Nov '20

30 Nov '20

I noticed in a recent ChimeraX build the color picker has been simplified: [image: image.png] It seems we can still set the alpha channel within the "custom" color dialog, but the default color there is some shade of red regardless of the currently selected color. Could the custom dialog start at the current color by default? Setting the alpha channel via the picker is the fewest number of clicks, and starting at the current color will make slight adjustments much easier as well. Best, -da

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Problem with C2 symmetric assemblies
by Y. Mutum 30 Nov '20

30 Nov '20

Hi I have a a C2-symmetric pdb: 1be3 and have created a symmetric assembly using the command. >>> sym #1 assembly 2 newModel false The idea is to superimpose Chain /C of 1be3 and its symmetry partner with that of 3cx5 (corresponding chains -C and N) to get of deviations b/w the chains. However, when I try to 'match #1/C with #2/C, then I am getting only half of the C2 symmetric assembly superimposed. Is there a way to superimpose both of the chains-C of 1be3 to 3cx5? I could open the model 1be3 twice and then superimpose to the equivalent subunits (chains C and N) of 3cx5, one at a time. But the resulting superimposed assembly 1be3 (from 2 different models) is not going to be the C2 symmetric. In short, for 1be3: pdb, is it possible to rename the symmetry mate with different chains and get the C2 symmetric assembly as a single model? Say, for this new 1be3 C2-symetric assembly, you rename the second symmetry partners chains - Chain C as C1, Chain B as B1 for example in that new model. The idea is to have a C2 symmetric model with different chains, so that it can be compared with other models easily. Thanks Yaikhomba

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User defined color values for each residue/position
by Niccolò Arecco 30 Nov '20

30 Nov '20

Hi, I’m using ChimeraX to visualise the structure of a complex of 4 proteins. I generated a sequence alignment of protein sequences of 1 of the 4 proteins and at each column (amino acid) of the multi protein alignment I assign a score from 0 to 1, where 0 represents no sequence conservation and 1 represent perfect sequence conservation. I’d like to colour-code these values on a publicly available structure. Can I do it with ChimeraX? I tried to google a bit and read the docs but couldn’t fine a way. The input “colouring” file could be something like this tab delimited file: #POS AA SCORE 1 M 0.2 2 V 0.5 …. n N 0.8 But I can reshape it in a better format if necessary. If this is not possible to do it with ChimeraX are you aware of any other tool / software that would allow me to do this? In the end I’d like to be able to do something like ConSurf (https://consurf.tau.ac.il <https://consurf.tau.ac.il/>) does but I’d like to avoid if possible always having to use the web interface as I’d like to semi-automatise this process for every protein in the complex at least. Thanks a lot! Best wishes Nicco

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Coloring pdb surface by different colors
by Y. Mutum 27 Nov '20

27 Nov '20

Hi I have a pdb with 10 TMH (single polypeptide protein, so only 1 chain in pdb). The first TMH are colored in green and the rest in yellow. Is there a way to create a surface that consists of both these colors? i.e. Surface corresponding to TMH's 1-5 is colored in green, while the surface corresponding to TMH's 6-10 in yellow? I tried the surface command option but it seems to color the entire surface in a uniform color. Any suggestions would be very helpful. Thanks Yaikhomba

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Measuring Angles in ChimeraX
by Y. Mutum 27 Nov '20

27 Nov '20

Hi I am trying to measure angles between three atoms using ChimeraX by typing >>> angle #1/a:1001@FE, #1/d:1001@FE,#1/a:141@C However, the log reports: angle #1/a:1001@FE, #1/d:1001@FE,#1/a:141@C Unknown command: angle #1/a:1001@FE, #1/d:1001@FE,#1/a:141@C I have also tried to check if 'angle' is a valid command in the ChimeraX window I have opened. >>>usage angle In Log ---> "angle" is not a command name However, angle does seem to be a valid command in ChimeraX. In the documentation here -- http://www.cgl.ucsf.edu/chimerax/docs/user/commands/angle.html. I am using ChimeraX-1.0 ( version: 1.0 (2020-06-04)) I might have missed things out - Could you please give an idea of how i could measure angles using the command line in ChimeraX? Thanks Yaikhomba

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Build DNA structure in Chimera X
by Andreas Göransson 27 Nov '20

27 Nov '20

Dear Chimera X users, I have recently switched to Chimera X from the previous version. Do anyone know if there still is a possibility to build DNA structures as in the previous versions of Chimera? THanks in advance, Andreas Best regards Andreas Göransson PhD Student ITN Linköping University Phone +46 11 36 30 79 Visiting address: Hus Kopparhammaren, G518, Campus Norrköping

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Use of EnumOption
by Daniel Esteban Palma Igor 26 Nov '20

26 Nov '20

Hi, when using the chimerax.ui.options.EnumOption, are you supposed to create a subclass that specifies the attributes "labels" and "values"? the documentation doesn't say anything about it. Regards, Daniel Palma Igor

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access to private chimeraX github
by Johannes Maier 25 Nov '20

25 Nov '20

Hi there, I really like chimeraX and I would like to have access to the github to play around more. Thanks so much in advance, Cheers, Johannes

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Specify GPU id for ChimeraX
by Shasha Feng 25 Nov '20

25 Nov '20

Hi, Is there any way to specify which GPU device for ChimeraX to run on? Currently, it uses the default GPU 0, which can disturb the existing jobs. Thanks. Best, Shasha

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Re: [chimerax-users] Set up to take pictures of structure with a specific angle
by Elaine Meng 24 Nov '20

24 Nov '20

Hi Emilie, How to use the command is shown in the "view matrix" help: <http://rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#matrix> There is no colon, you would want a command something like the following, all on one line (the Mail app may show it as broken into multiple lines but it should all be one line): view matrix camera -0.97114,-0.2031,0.12509,57.651,-0.030537,0.62598,0.77924,221.24,-0.23657,0.75293,-0.61412,-21.353 I hope this helps, Elaine > > On Nov 24, 2020, at 10:31 AM, EMILIE MONTELLIER <emilie.montellier(a)univ-grenoble-alpes.fr> wrote: > > Dear Elaine, > > Thanks for your answers, it really helps me to understand how to use ChimeraX. > > For the question 2 > I manage to get the camera matrix by using view matrix in the command. Then I moved my structure and tried to apply the camera matrix I had, but I did not suceed. > I did view matrix :the number obtained in camera position > Here is a picture of the log : > Please do you know what I did wrong? > > Thanks by advance for your help, > Best regards, > > Emilie > > > De: "Elaine Meng" <meng(a)cgl.ucsf.edu> > À: "EMILIE MONTELLIER" <emilie.montellier(a)univ-grenoble-alpes.fr> > Cc: "chimerax-users" <chimerax-users(a)cgl.ucsf.edu> > Envoyé: Mardi 24 Novembre 2020 17:09:33 > Objet: Re: [chimerax-users] Set up to take pictures of structure with a specific angle > > Hi Emilie, > (1) Cartoon thickness. You would use the "cartoon style" command to change the ribbon dimensions and shape. It can be done separately for helix, strand, and coil. For example: > > cartoon style coil thickness 1.0 > > There are many options, see: > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/cartoon.html#style> > > (2) Multiple images from different sessions with same orientation. > > (A) If all your different sessions were made with either the same starting structure (same PDB file) or structures that were already fit on each other when they were opened, you could get matrix from the view that you want and apply the matrix to all the others. You would use "view matrix" without arguments in the session that already has the view you want, to report the camera matrix in the Log. Then you would use "view matrix" specifying that camera matrix in your other sessions to put them into the same view. > > (B) If all your different sessions were made with different PDBs that weren't already fit on each other, then I believe the only way is to include a reference structure in each one, make sure the reference structure is in the position you want as in (A) above, and match the structure for the image onto the reference structure (e.g. with matchmaker or align), and then hide the reference structure. > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > > On Nov 24, 2020, at 12:45 AM, EMILIE MONTELLIER <emilie.montellier(a)univ-grenoble-alpes.fr> wrote: > > > > Dear ChimeraX users, > > > > I have worked on p53 structure, and the goal was to highlight certain residues on the structure. I have about 10 files of the same p53 structure (same PDB) with different groups of residues highlighted and now I would like to take pictures of them with the same display of the protein (same angle, rotation) in order to compare the 10 pictures together on a same figure. Is there a way to copy the angle/rotation of one p53 structure, and to apply it to another p53 structure? > > > > Also, is there a way to increase specifically the thickness of what is not alpha helix or beta sheet (the kind "spaghetti" structure)? > > > > Thanks by advance for your help, > > Regards, > > Emilie

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Set up to take pictures of structure with a specific angle
by EMILIE MONTELLIER 24 Nov '20

24 Nov '20

Dear ChimeraX users, I have worked on p53 structure, and the goal was to highlight certain residues on the structure. I have about 10 files of the same p53 structure (same PDB) with different groups of residues highlighted and now I would like to take pictures of them with the same display of the protein (same angle, rotation) in order to compare the 10 pictures together on a same figure. Is there a way to copy the angle/rotation of one p53 structure, and to apply it to another p53 structure? Also, is there a way to increase specifically the thickness of what is not alpha helix or beta sheet (the kind "spaghetti" structure)? Thanks by advance for your help, Regards, Emilie ------------------------------- Emilie Montellier, PhD MSCA Post-doctoral Researcher Institute for Advanced Biosciences - Grenoble, France Prof. Pierre Hainaut's laboratory Tel: +33 (0)4 76 54 95 76 Email: emilie.montellier(a)univ-grenoble-alpes.fr

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Problems to save my file
by EMILIE MONTELLIER 22 Nov '20

22 Nov '20

Dear ChimeraX Users, I am a new user of ChimeraX and I struggled with saving my files. I have a very naive question. I have downloaded a PDB file for p53 protein structure, then I did some modifications of the structural representation using ChimeraX. Then, I would like to save my file, with this new representation to work on it later. The problem is when I save and open again, it shows the representation from the PDB I originally downloaded, but without the work I have been doing on it. In other words: which settings should I use to save my file to keep all the visual modifications I have been doing? I would like to open the file on Chimera later, and continue my work on this file. Thanks by advance for your help, Regards, Emilie ------------------------------- Emilie Montellier, PhD MSCA Post-doctoral Researcher Institute for Advanced Biosciences - Grenoble, France Prof. Pierre Hainaut's laboratory Tel: +33 (0)4 76 54 95 76 Email: emilie.montellier(a)univ-grenoble-alpes.fr

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