- Chimera-users - RBVI Mailing Lists

How to study residue-residue interactions in Chimera?
by Ahmad Khalifa 17 Jan '19

17 Jan '19

How to study residue-residue interactions in Chimera? How can I show the bonds of the interacting residues? Regards.

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[MGMS-DS]: Molecular Modelling Workshop + Tim Clark Birthday Symposium: April 08-11, 2019 in Erlangen, Germany
by Harald Lanig 17 Jan '19

17 Jan '19

Dear list subscribers, we are very delighted to announce this year’s “33rd Molecular Modelling Workshop (MMWS)” (http://mmws2019.mgms-ds.de) that takes place on April, Monday 8th to Wednesday 10th, 2019, at the Friedrich-Alexander-University in Erlangen, Germany. The MMWS has a long history of giving young scientists (especially graduate students) the opportunity to present their work and dive into discussions with each other and the "older experts" of the field to gain valuable feedback from academic as well as industrial colleagues. Oral and poster contributions are welcome from all areas of molecular modelling – from the life sciences, computational biology and chemistry, cheminformatics, to materials sciences. Starting with the scientific program on Monday after lunch should allow to avoid travelling on weekend keeping the expenses at a minimum. A hearty workshop dinner and a traditional joint evening in Erlangen’s Steinbach-Bräu brewery complement the scientific program. The workshop is organised by the German Section of the Molecular Graphics and Modelling Society (MGMS-DS e.V.). ####### Satellite symposium in honour of Tim Clark's 70th birthday ####### Directly after the MMWS, there will be a one-day symposium on Thursday April 11th, 2019 to celebrate the occasion of Tim Clark's 70th birthday. You are invited to attend this meeting and extend your stay in Erlangen by an extra day. There will be invited lectures only and no contributed talks. There is no registration, conference desk, or extra fee. Nevertheless, we expect that you indicate your interest in attending on Thursday by checking the corresponding field during registration for the MMWS. For further information about our Birthday Symposium, please refer to "Tim-Clark-Day" via https://mmws2019.mgms-ds.de/index.php?m=113 ####### Pre-conference workshop ####### For the second time at our Molecular Modeling Workshop, Schrödinger is offering a pre-conference workshop entiteled "Structure-based Drug Design using the Schrödinger Suite". If you are interested in participating at the software session, please checkmark the corresponding field upon filling the registration form. ####### Plenary Speakers ####### We are very happy to announce that four outstanding researchers accepted our invitation to present a plenary lecture at the Modeling workshop: Matthias Bremer (Merck KGaA, Darmstadt) "The Role of Quantum Chemistry in the Development of Liquid Crystals for Display Applications" Ruth Brenk (University of Bergen) "Structure-based design of riboswitch ligands and selective NMT inhibitors" Bernd Meyer (University of Erlangen) "Chemistry at the solid-liquid interface" Rochus Schmid (Ruhr-University Bochum) "Force fields for porous coordination polymers - a tricky business" ####### Poster and Lecture Awards ####### As in the past years, there will be two poster awards of EUR 100 each and three lecture awards for the best contributed oral presentations: 1st winner: Travel bursary to attend the Young Modeller's Forum in London, UK, plus a speaker slot option at YMF (travel expenses are reimbursed up to EUR 500) 2nd winner: EUR 200 travel expenses reimbursement 3rd winner: EUR 100 travel expenses reimbursement Only undergraduate and graduate research students qualify for the poster and lecture awards. ####### Registration and poster/talk submission ####### Submit talks and/or poster titles via the registration form accessible on the workshop website https://mmws2019.mgms-ds.de/index.php?m=register The deadline for all submissions is February 22nd, 2019. ####### General information ####### Website http://mmws2019.mgms-ds.de will provide all necessary information about the meeting. We are looking forward to meeting you in Erlangen! - Paul Czodrowski, Scientific Committee Workshop Organisation 2019 - Harald Lanig, Chairman of the MGMS-DS e.V. (http://www.mgms-ds.de) -- ------------------------------------------------------------------------ PD Dr. Harald Lanig Universitaet Erlangen/Nuernberg Zentralinstitut fuer Scientific Computing (ZISC) Geschaeftsfuehrer Martensstrasse 5a, 91058 Erlangen Fon +49 9131-85 20781 harald.lanig(a)fau.de Fax +49 9131-85 20785 http://www.zisc.uni-erlangen.de ------------------------------------------------------------------------

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transparency in BILD format
by Kovács Bertalan 14 Jan '19

14 Jan '19

Dear Chimera Users, I drew a polygon and a sphere in BILD format, and I was trying to make the polygon transparent so that when the sphere is behind it, it does not hide the sphere completely. I noticed however, that the .transparent command in BILD does not actually make the polygon transparent, it just makes it more pale by making its color resembling more and more to the background. Generally, that is what you would expect from 'transparency', but it still hides the objects (the sphere) behind it, which I was trying to make visible even through the polygon in the first place. Did anyone else had this problem? I attach my code below. Thanks, Bertalan Ková cs Pázmány Péter Catholic University ------------------------------------------------------------ .color red .sphere 0 0 5 1 .color blue .transparency 0.8 .polygon 5 0 0 0 5 0 -5 0 0 0 -5 0

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An Enquiry
by ONYEMA AUGUSTINE 10 Jan '19

10 Jan '19

Hi, I am Onyema, Augustine Chimezie; an MSc students in the department of Biochemistry, University of Nigeria Nsukka, Nigeria. I tried downloading chimera for ubuntu 16.04 for a 64 bits computer. I went to your site and tried the version for my computer but refused to download on opera mini. On trying Google Chrome the site didn't open at all. Is there something am not doing write. Kind regards, Onyema, A. C.

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Select density of particular sidechains
by BuddySphinx 08 Jan '19

08 Jan '19

Dear Chimera users, I have an EM map and pdb coordinates. I am trying to show density fit of some of my sidechain. I want to display a particular sidechain fitting into the density. I was trying to use zonesel feature: zonesel #0 (reference pdb):2 (residue #2) 3 (cutoff 3A) #1 (EM map) show sel But somehow it did not show the EM density of residue #2, rather the entire map. I am wondering what I did wrong? Best, Yangqi Sent from Mail for Windows 10

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Re: [Chimera-users] metadata mrc files
by Elaine Meng 07 Jan '19

07 Jan '19

Hi Tom, There is a “dumpHeaders” option of the volume command to send info to the Reply Log, e.g. vol #1 dump true <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/volume.html#output> I believe that group/ungroup models is only in the Model Panel. Undoubtedly it could be done with python, but someone else would have to help with that. (Best to send questions to the list since the “group knowledge” exceeds mine!) 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 4, 2019, at 5:36 AM, Tom Marlovits <thomas.marlovits(a)cssb-hamburg.de> wrote: > > Elaine, > one more question … is there a command file to also group models? > Thx > Tom > >> >> Hi Elaine, >> is there an easy solution to read out the header metadata of an .mrc file in chimera and report it to a text file? >> Thx >> Tom >> >> Number of columns, rows, sections ..... 80 80 80 >> Map mode .............................. 2 (32-bit real) >> Start cols, rows, sects, grid x,y,z ... 0 0 0 80 80 80 >> Pixel spacing (Angstroms).............. 0.6370 0.6370 0.6370 >> Cell angles ........................... 90.000 90.000 90.000 >> Fast, medium, slow axes ............... X Y Z >> Origin on x,y,z ....................... -25.48 -25.48 -25.48 >> Minimum density ....................... -0.80182E-01 >> Maximum density ....................... 0.11564 >> Mean density .......................... 0.19742E-03 >> tilt angles (original,current) ........ 0.0 0.0 0.0 0.0 0.0 0.0 >> Space group,# extra bytes,idtype,lens .

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FW:
by Williams, Joanne 04 Jan '19

04 Jan '19

From: Ako Karimi <akokarimi111(a)yahoo.com> Date: Thursday, January 3, 2019 at 11:52 AM To: "chimera(a)cgl.ucsf.edu" <chimera(a)cgl.ucsf.edu> Subject: <no subject> Hello Good time Excuse me How should the form of compounds in software chimera be shown below?

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Re: [Chimera-users] [EXTERNAL] Re: fitting antibody and envelope protein structures to EM map of virus: C3 and icosahedral symmetries
by Tom Goddard 03 Jan '19

03 Jan '19

Hi Mike, Probably you would just fit a single antibody then replicate it 2 more times to make the C3 symmetry. You probably don’t need to do the symmetric fitting that takes into account clashes because the antibodies probably do not contact one another. I can only guess since I know nothing about your data. For finding the axis for the C3 symmetry I assume your map was computed with C3 symmetry so usually you know the exact axis because you know how the map was computed. For example if the map is a single spike, then usually the axis would be the z axis. If you don’t know how it was computed and you have to rederive the axis then you take two copies of the map, rotated one copy by hand approximately 1/3 turn and fit it into the first copy then use the rotation axis reported in the reply log for that fit, or use the "measure rotation” command to find the rotation axis between these two copies of the map. Tom > On Jan 3, 2019, at 10:14 AM, Kent, Michael S wrote: > > Tom, > > Thanks very much for your response. I have tried to fit a single spike with 3 antibodies that have C3 symmetry but I have not been able to correctly specify the axis vector. Can you give me some guidance on how to do that? > > Thanks, > > Mike Kent > > > From: Tom Goddard > Date: Wednesday, January 2, 2019 at 1:31 PM > To: "Kent, Michael S" > Cc: "chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu>" <chimera-users(a)cgl.ucsf.edu <mailto:chimera-users@cgl.ucsf.edu>> > Subject: [EXTERNAL] Re: [Chimera-users] fitting antibody and envelope protein structures to EM map of virus: C3 and icosahedral symmetries > > Hi Mike, > > An icosahedral capsid has twenty 3-fold symmetry axes. Are the 3-fold symmetric spikes aligned with the 3-fold symmetry axes of the icosahedron? If they are then imposing the icosahedral symmetry will make the antibody binding to each spike 3-fold symmetric. If the spike 3-fold symmetry axes are not aligned with the icosahedron 3-fold symmetry axes (seems unlikely) then you would need to know where the spike 3-fold symmetry axes are and in that case I’d suggest fitting an antibody to a single spike using C3 symmetry with an explicitly specified axis vector. > > Tom > > > >> On Dec 26, 2018, at 4:43 PM, Kent, Michael S wrote: >> >> I have an EM map for a virus that includes an antibody bound to the envelope proteins. The envelope proteins are trimers of dimers with C3 symmetry that form spikes on the surface of the virus. I fit an atomic model for the spikes to the map using icosahedral symmetry, following the very helpful symmetric fitting video tutorial <http://www.cgl.ucsf.edu/chimera/videodoc/SymFitDNAb/>. Now I am trying to fit a model for the antibody into the spike regions of the map. I need to impose C3 symmetry for the antibody for the fit into each spike, in addition to imposing icosahedral symmetry to include all the spikes. How can I impose both of these in the fit? >> >> Thanks, >> >> Mike Kent >> >> >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users> >

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how to interpret the output result
by Preksha Depani 03 Jan '19

03 Jan '19

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Rendering by arbitrary attributes in external file
by Healey, Joe 03 Jan '19

03 Jan '19

Hi chimera team, I use the Render by Attribute function frequently for models, but to date, I have only ever used it for rendering attributes determined 'internally' by chimera (hydrophobicity, AA conservation from an MSA etc). Is there a way to render residues by an arbitrary set of parameters? Imagine for instance, I have a csv that maps a residue number to a value (between 0 and 1). In my case this is antigenicity. ResNum, Res, Value 1, A, 0.927 2, T, 0.872, 3, W, 0.738 ... Can I read this file in via python/chimera commands and apply these values from an external file? Many thanks Joe Healey M.Sc. B.Sc. (Hons) MRSB PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> | ORCID: orcid.org/0000-0002-9569-6738

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fitting antibody and envelope protein structures to EM map of virus: C3 and icosahedral symmetries
by Kent, Michael S 02 Jan '19

02 Jan '19

I have an EM map for a virus that includes an antibody bound to the envelope proteins. The envelope proteins are trimers of dimers with C3 symmetry that form spikes on the surface of the virus. I fit an atomic model for the spikes to the map using icosahedral symmetry, following the very helpful symmetric fitting video tutorial<http://www.cgl.ucsf.edu/chimera/videodoc/SymFitDNAb/>. Now I am trying to fit a model for the antibody into the spike regions of the map. I need to impose C3 symmetry for the antibody for the fit into each spike, in addition to imposing icosahedral symmetry to include all the spikes. How can I impose both of these in the fit? Thanks, ?Mike Kent

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MD animation of electrostatic map
by Bala subramanian 02 Jan '19

02 Jan '19

Dear Chimera users, I have a series of structures (tens of snapshots from MD) for which i have calculated the electrostatic potential (with APBS). I would like to know if there is any way,for instance using MD-movie plugin, to map the elect. potential corresponding to each structure so that i can actually visualize the changes in surface potential. All structures have been already fitted to a reference structure, hence there wnt be any rotation or translation. Any idea or trick to achieve such mapping would be greatly appreciated. Thanks, Bala -- C. Balasubramanian

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Adding Heme ligand to protein pdb
by Yangqi Gu 01 Jan '19

01 Jan '19

Dear Chimera users, I have a pdb file of my protein, but not showing the binding ligand (Heme). I know where the binding motif is and I am wondering is there a way I can add ligand to the binding motif and write out the new pdb file in Chimera? Best, Yangqi -- Yangqi Gu Graduate Student Malvankar Lab Yale University, West Campus

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H bonds
by kloe brathon 31 Dec '18

31 Dec '18

Dear Chimera users, I want to calculate H bonds between the ligand of my protein and its nearby residues. Could you give any suggestions on how to select this residues and calculate H bonds between them and the ligand? Kind regards,Kloe

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Visualizing SwissDock clusters.dock4.pdb
by Francesco Pietra 31 Dec '18

31 Dec '18

Hi all I am trying to open sequentially with chimera the various clusters generated by SwissDock (file clusters.dock4.pdb in the output). I was only able to extract clusters from clusters.dock4.pdb and view them, one by one, with chimera. Or a way to highlight the varius pdbs from loading clusters.dock4.pdb and target.pdb, in order to see where they are located. The web gui by SwissDock was much too grob. Thanks for advice francesco pietra

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Re: [Chimera-users] Help on removing ligand on a pdb file with protein in complex with ligand and viewing the conformational change
by Elaine Meng 26 Dec '18

26 Dec '18

Dear Kei Onn, When you open the structure in Chimera, the conformers are already separate submodels, and it looks like they are already superimposed. Also you can delete the ligand residue in all submodels at the same time using the ligand residue name, which is “PKA” according to the the information for this structure at the RCSB PDB: <http://www.rcsb.org/structure/2MGY> I.e.Chimera command: delete :pka However, you need to consider what makes scientific sense. If you just delete the ligand, Chimera is not going to predict the change in the rest of the structure, so it will just look exactly the same as it did before except without ligand. Instead you should search the PDB for a structure of the same or similar (e.g. homolog in different species) protein that has been solved without the ligand. Then you would actually have something different to compare to the structure(s)with the ligand. One way to search is with Blast Protein in the Chimera menu under Tools… Sequence. You have to look through the results and figure out which ones do and don’t have ligand. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/blast.html> I’m sure there are other ways to look for related structures, so you could certainly use other programs or websites to do that. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Dec 24, 2018, at 6:55 PM, #LAI KEI ONN# <KEIONN001(a)e.ntu.edu.sg> wrote: > > Dear Elaine, Eric, Chimera Team and fellow users > > Thank you very much for the great work in developing Chimera! > I was wondering if there's a way in Chimera for me to visualise my protein of interest without the ligand bound to it and for me to visualise it's original unbound conformation ( so that i can compare bound and unbound protein). > > In addition, i realised that the PDB file has 20 conformers of the protein-ligand complex. > Therefore I thought that my steps/strategy would be > • split the 20 conformers into submodels > • del ligand and to do a loop on it for the 20 submodels. > • superimpose all 20 conformers (unbound) vs 20 conformers (bound with ligand) > > Please advice if my steps are right or I am missing something. > > PDB file is 2MGY > > Thank you! > > Once again really appreciate all the work and technical advice provided for Chimera > Best > Kei Onn

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Changes in protein stability
by kloe brathon 25 Dec '18

25 Dec '18

Dear Chimera Users, I am studying on aprotein and its interactions with its ligands and I want to explore what wouldbe the effect on protein thermodynamic stability if some parameters were changed such asaddition, removal of hydrogen bonds or other forces. Any idea on how to dothat? I am new on this. Thank you on advance! Kloe

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Topology error
by Gonzalez Fernandez, Cristina 19 Dec '18

19 Dec '18

Dear Chimera users, I want to perform molecular docking by using Swiss Dock. Therefore, I have used Chimera to remove the molecules that I don't want from the PDB file, add hydrogens and save as mol2. However, when I tried to upload the mol2 file in SwissDock I get this error: "Ligand setup failed. Please check that your structure file has a correct topology. No extra info available". Does anyone know what I am doing wrong? Thank you in advance, C.

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Script to minimise the binding site
by Miro Moman 18 Dec '18

18 Dec '18

Hello, I would like to minimise the binding site including ligands, cofactors and water molecules. I have the following script: ___ runCommand("open " + pdbpath + pdbid + "_chimera.pdb") runCommand("findclash 'ligand | solvent' test '~ligand | ~solvent' overlapCutoff -1.0 hbondAllowance 0.0 intraMol false selectClashes true") runCommand("sel up") runCommand("namesel tomin") runCommand("minimize spec tomin fragment true cache true prep true freeze :@ca cgsteps 0") runCommand("write format pdb #0 " + pdbpath + pdbid + "_min.pdb") runCommand("write format mol2 #0 " + pdbpath + pdbid + "_min.mol2") ___ I am facing two issues: 1) Water molecules are deleted by prep. Is there as way of preventing this. I have tried creating a custom preferences file like: echo "{'AddCharge': {'charge method': 'Gasteiger'}," > ${DIR}/chimera_preferences #echo " 'DockPrep': {'delete solvent': 'false'}," > ${DIR}/chimera_preferences echo " 'DockPrep': {'incomplete side chains': 'rotamers'}}" >> ${DIR}/chimera_preferences However, the second option is not recognised. Does it exist and, if so, what would be the correct syntax? 2) The second problem is that the selection is ignored and every atom except CAs is minimised. Another option I have tried be setting prep to false and running it beforehand: models = chimera.openModels.open(pdbpath + pdbid + "_chimera.pdb") prep(models, delSolvent=False) But, again, if I do this, the selection is also ignored. Best, Miro -- Edelmiro Moman, PhD South Ural State University - SUSU Южно-Уральский государственный университет - ЮУрГУ Phone: +7 902 614 73 77 E-mail: miromoman(a)gmail.com https://www.linkedin.com/in/edelmiro-moman-3a9979a/

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Measuring the distance between an atom and the protein surface
by Sergio Garay 18 Dec '18

18 Dec '18

Dear Chimera Users I want to measure the distance between an atom (or group of atoms) and the protein surface. I need a sort of residue depth, so the shortest distance between an atom and the molecular surface would be fine for me. I found that command "measure distance" could help, but it does not appear to be working, because every atom that I choose give aproximately the same value. For example (I have only one molecule loaded in Chimera) :. measure distance #0:1@ca #0 log info: minimum distance from #0:1.B@CA to 1752 atoms, 1 surfaces = 1.4814 measure distance #0:58@ca #0 minimum distance from #0:58.B@CA to 1752 atoms, 1 surfaces = 1.4484 The second selected atom is clearly deeper inside the protein Thank you in advance Sergio -- *Sergio GarayDr. en Ciencias BiológicasFacultad de Bioquimica y Cs. BiológicasUniversidad Nacional del LitoralSanta Fe - ArgentinaC.C. 242 - Ciudad Universitaria - C.P. S3000ZAAArgentinaPh. +54 (342) 4575-213Fax. +54 (342) 4575-221 *

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Re: [Chimera-users] Chimera
by Elaine Meng 16 Dec '18

16 Dec '18

> On Dec 16, 2018, at 6:05 AM, Xhoela Bame <xhoelabame(a)yahoo.com> wrote: > > Hello, > > I hope this message finds you well. > > I had posed a question in chimera website but maybe it did not come to you. > > I am studying ligand interaction with a protein and there are pi pi interaction. I am not sure on what is the principle I have to use to show that there is this type of interaction and illustrate that with chimera. > > Also, when showing H bonds, I want to show residue side chain as well in the picture as open structures. Any suggestion on that? > > I am quite new in using chimera and I would be extremely helpful if you would help me on these questions. > > Best, > Ann Hello, In the future, please send questions to chimera-users(a)cgl.ucsf.edu rather than to me directly, and put something useful about the topic in the Subject line like “showing side chains” or “pi-pi interactions.” I did reply to you already about the pi-pi question but perhaps you did not see the answer. I changed the subject line because “Chimera Usage” was not descriptive. Here is that previous answer: <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2018-December/015270.html> To show the side chains, turn on this option of FindHBond before running the H-bond calculation: "If endpoint atom hidden, show endpoint residue” <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/findhbond/findhbo…> If you click Help on the FindHBond dialog it would show you that page. Or if you are using the commands, command “help hbonds” would show you the “hbond” command help and its “reveal” option to do the same thing. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/hbonds.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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Question about Gaussion filtering
by CAO, Sheng 13 Dec '18

13 Dec '18

Dear Sir/Madam, I am a Ph.D student from The Chinese University of Hong Kong that have just begun to learn structural biology. I found that the Gaussion filtering in Chimera has a much better result than other programs. And I an quite interested in it. Could you please share the principle of the Gaussion filtering algorithm used in Chimera? Thank you. Best Regards, Cao Sheng Postgraduate of The Chinese University of Hong Kong Major: Chemistry E-mail: 904323223(a)qq.com<mailto:904323223@qq.com> Address: G55, Science Centre South Block, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong P.R.China

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Trajectory superposition question
by Samo Lešnik 13 Dec '18

13 Dec '18

Dear Madam/Sir, I have a long MD trajectory (dcd files), and before performing analysis on it I would like to superimpose every frame to the protein from the first frame or the protein from the average one. I am not sure how can this easily be performed. Thank you for your answer, Samo Lešnik

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An oddity in ribbon.
by Yehuda Halfon 13 Dec '18

13 Dec '18

Hi, I have an oddity when showing ribbon. When I show the loop (see figs) in ribbon I get the small thing in the middle and when I show it in atom the loop is longer. In coot the loop looks fine. Is it in the PDB? is in a chimera error? It only happens in this loop in this PDB. The same loop in other PDBs is fine. Thanks, Yehuda Halfon

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Color subunits for map density
by BuddySphinx 12 Dec '18

12 Dec '18

Dear Chimera developers, I have a quick question about coloring. I have a filament map with multiple monomers, how can I color each monomer density with different color? I have a built model, should I do it based on the atom number or should I segment the filament? Best, Yangqi Sent from Mail for Windows 10

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Chimera Usage
by Xhoela Bame 12 Dec '18

12 Dec '18

Hello, I am new in using chimeraand new in this group. I was wondering if I can ask questions related to thetechniques here. I want to study the pi-pi interactions between a protein andits ligand. Any suggestions on how to do that using chimera? Thanks! Ann

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Programmatic selection and minimisation
by Miro Moman 10 Dec '18

10 Dec '18

Hello, I am trying to use Chimera programmatically in order to automatise a number of tasks. I have tree questions: 1) When I select a zone around the ligand (for instance "runCommand(select #0:501.A zr<5)" the selection level is either atoms or, in this case, residues. Is there a way to select molecules? Because the problem I am finding is that if I run "runCommand(select up)", depending on the PDB file, sometimes I need to do it twice and sometimes three times in order to select the entire molecules (be them proteins or not). I would like to have more control over this function. The purpose being deleting molecules that are far away from the ligand. 2) Right now I am running "DockPrep" followed by "minimize" (without further "prep"). The reason is that "DockPrep" enables me to set options, whereas for "minimize" with "prep" this possibility, if it exists, does not seem to be documented. Is that the case? 3) Finally, in "DockPrep", is there a way to select the charge model explicitly? For instance, to choose Gasteiger charges in order to save time. Kind regards, Miro -- Edelmiro Moman, PhD South Ural State University - SUSU Южно-Уральский государственный университет - ЮУрГУ Phone: +7 902 614 73 77 E-mail: miromoman(a)gmail.com https://www.linkedin.com/in/edelmiro-moman-3a9979a/ <https://www.linkedin.com/in/edelmiro-moman-3a9979a/> <edelmiromoman(a)rcsi.ie>

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Questions about the electric fieldline
by xmgign＠126.com 07 Dec '18

07 Dec '18

Hi I want to make the electric fieldline but there are always some problems. I did this as follows, 1. run add charge to the system 2. run APBS, the I get the electrostatic surface and a file named 1.dx 3. open 1.dx 4.measure fieldLines #0 lines 500 startAbove 10 color pink linewidth 2 then I get the problem : no volume specified I have check the userguide of measure fieldlines, but there is nothing about the volume. measure fieldLines map-model(s) [ lines N ] [ startAbove cutoff ] [ step s ] [ modelId model-number ] [ color line-color ] [ lineWidth width ] [ tubeRadius radius ] [ circleSubdivisions M ] [ markers true|false ] what should I do next? Thanks. Qiao Xue xmgign(a)126.com

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changing atomic radii in Chimera
by Elaine Meng 07 Dec '18

07 Dec '18

Hi Yu Guo, (including chimera-users in the message since it is a general question that other people might be interested in) You can change atomic radii as shown in sphere style with command “vdwdefine,” for example <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/vdwdefine.html> vdwdef -0.2 Ca (subtract from current size) vdwdef 1.0 Ca (set size to specific value) <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/vdwdefine.html> Maybe the single O atoms (those without bonds) are in stick style, however, so you would also need to change them to sphere style to see a difference. Since the molecule also has O you wouldn’t want to use “O” in the commands or you would change them all. Instead you could select them (Ctrl-click on atom) and then use “sel” in the command, e.g. repr sphere sel vdwdef 0.8 sel Actually, if you select the atom(s) another way is to use Selection Inspector (open by clicking green magnifying glass icon near the bottom right of the Chimera window) to change their display style and radius. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/inspection.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 Dec 7, 2018, at 11:05 AM, Yu Guo <yg2(a)kth.se> wrote: > > The movie is fine now! I am now wondering how can I change the atomic radii in Chimera? I find Ca is much too big, and O is too small. See the attached movie.

1 0

mmcif, auth_xx information versus label_xx information
by moocow＠mindless.com 07 Dec '18

07 Dec '18

2 3

Re: [Chimera-users] Breaking down symmetry in Chimera
by Elaine Meng 06 Dec '18

06 Dec '18

Hi Anne, It is recommended to send Chimera questions to chimera-users(a)cgl.ucsf.edu (CC’d here) since others may be able to provide better answers or benefit from the exchange. My guess is that you might instead want to use symmetrical fitting, in which multiple copies of the atomic structure automatically maintain the specified symmetry. Symmetrical fitting is available in the “fitmap” command (not the GUI). See documentation <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/fitmap.html> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/fitmap.html#symmetric> and video tutorial <http://www.cgl.ucsf.edu/chimera/videodoc/SymFitDNAb/> The video is >6 minutes but worth watching, because like in that video you may need to first just fit one copy (not using symmetry), then use command “measure symmetry” to annotate the map with its symmetry, and then use command “sym” with “update true” to generate the symmetry copies of the atomic model. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Dec 6, 2018, at 10:32 AM, Jecrois, Anne <Anne.Jecrois(a)umassmed.edu> wrote: > > Dear Dr Meng, > I have a 5A cryoEM map with D3 symmetry, howeve I am having some problem with rigid body fitting since I don't know where one assymmetric unit starts or ends . I was wondering if there is way to break down the symmetry in chimera and extract 1/6 of the map and use that for fitting? > Thanks, > Anne Jecrois > PhD Candidate > UMass Medical School > Schiffer Lab/Royer Lab > 364 Plantation St, LRB 970L > Worcester MA 01605

3 3

Saving mrc EM-map
by Ibrahim M. Moustafa 06 Dec '18

06 Dec '18

Hi All, I'm trying to do the fitting of a model into EM (mrc map) for real-space-refine in phenix.First I read the map and clicked "center" in the Volume viewer. Then I saved the centered map, assuming that the header info will be updated in the saved map.I did the fitting and saved the model relative to the map. Reading the saved map and fitted model back looks OK. However, when I do the real-space-refine in Phenix, the CC-value during the run is really low (0.01) suggesting something is not properly done. I checked the header (using mrcfile) of the saved "centered" map and compared it to the original map and it is the same "0,0,0". Which means chimera did not update the header after centering. I'm not if there is a more proper way to do this! Any advice? Thank you for your help. Ibrahim Ibrahim M.Moustafa, Ph.D. Pennsylvania State University Biochemistry & Molecular Biology Dept. Millennium Science Complex University Park, PA16802 Tel (814)863 5940 Fax (814)865 7927

2 2

join models
by Stewart Morley 05 Dec '18

05 Dec '18

I cannot for the life of me get join models to work. 1. I have two structures. 2. The structures overlap. 3. I align them using matchmaker. 4. I delete the overlapped residue from one chain. 5. I select the appropriate C and N terminal residues 6. I try to use join models under Build structure 7. The apply box remains gray, no matter what residue or atom I select. What are common problems that cause join models to not work? Stewart Morley Brigham Young University

2 2

needing help for separating structures
by Yu Guo 30 Nov '18

30 Nov '18

Dear Sir/Madam, I am using Chimara to display large proteins. It is very nice. 6DHO(PDB structure, see attachment) is a very recent PSII structure consisting both S2 and S3(richer) states, which are highly overlapped in the raw data. I am urgently wondering how can I separate S3 out from the S2/S3 mixture by Chimera, especially the OEY? cluster and all its ligands? Thank you very much! Best wishes

4 12

UCSF import Error
by Cackett, Gwenny 28 Nov '18

28 Nov '18

Hi so I am running Linux Fedora 29 and since updating from Fedora 28 I have noticed my Chimera installation has stopped working - the icon does not open the program. And when I try to run from the command line I get the code below, which I gather is an issue with python importing a module: Traceback (most recent call last): File "/home/gwenny/.local/UCSF-Chimera64-1.12/share/__main__.py", line 69, in <module> value = chimeraInit.init(sys.argv) File "/home/gwenny/.local/UCSF-Chimera64-1.12/share/chimeraInit.py", line 628, in init import chimera File "/home/gwenny/.local/UCSF-Chimera64-1.12/share/chimera/__init__.py", line 2758, in <module> from SimpleSession import BEGIN_RESTORE_SESSION, END_RESTORE_SESSION File "/home/gwenny/.local/UCSF-Chimera64-1.12/share/SimpleSession/__init__.py", line 14, in <module> from save import saveSession, sessionID, noAutoRestore, autoRestorable, \ File "/home/gwenny/.local/UCSF-Chimera64-1.12/share/SimpleSession/save.py", line 13, in <module> from chimera import replyobj, selection, SessionPDBio, version File "/home/gwenny/.local/UCSF-Chimera64-1.12/share/chimera/replyobj.py", line 24, in <module> import Tkinter File "/home/gwenny/.local/UCSF-Chimera64-1.12/lib/python2.7/lib-tk/Tkinter.py", line 39, in <module> import _tkinter # If this fails your Python may not be configured for Tk ImportError: /usr/lib64/libfontconfig.so.1: undefined symbol: FT_Done_MM_Var Any help would be appreciated. Thanks and best wishes, Gwenny Cackett PhD Student RNAP Lab Institute of Structural & Molecular Biology University College London Gower Street, London, WC1E 6BT Phone: 020 7679 3899

2 1

Chimera Interface to Modeller
by Alisson Oliveira 28 Nov '18

28 Nov '18

Good night, I would like to construct a human DDX3 homology model in its closed conformation. However, I can not perform a proper alignment. I target the sequence Uniprot ID: O00571 and as models the PDB structures: 2I4I and 2DB3. However, the generated models present unsatisfactory results in terms of their quality. Attached is the image of the alignment. Can you help me??? [cid:3ddc1e68-24f3-40bf-8654-0fea58f849dc] [cid:e60c81ce-40de-4d0e-8e3a-a071a3aca2d0] Att. Alisson Felipe de Oliveira Farmacêutico CRF/RS: 18468 Mestrando em Ciências Farmacêuticas - UNIPAMPA

2 1

Matching of small molecules
by Cassandra Ceccopieri 28 Nov '18

28 Nov '18

Dear Sir/Madam, I would like to ask how to overcome the following problem that I faced trying to perform an alignment of small molecules. Writing in the command line section the following instruction: match #0 at c5,c4,n7,c8,c9,s10 #1 at c9,c8,n11,c12,c13,s14 I obtain, as output, an error message saying: Error in "#0 at c5,c4,n7,c8,c9,s10" must be an integer. I checked the tutorial but the instruction for the command line seemed in the same format as mine. Therefore, I would like to ask assistance to be able to perform my analysis. Kind Regards, C.

2 2

Using Per-Frame commands to recolor structures with attribute data is very slow
by David Slochower 27 Nov '18

27 Nov '18

Hi, As a follow up to this thread (http://plato.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003712.html <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2009-March/003712.html>) from 2009, I’d like to color a model by a custom attribute that changes from frame to frame. Using the workaround mentioned in that thread, we are able to use Per-Frame commands to load a new attribute file each frame, and then color the structure by the attribute, but this awfully slow (probably over 1 second per frame). Is there a way to cache the attribute data? Or a way to improve the performance of defining the attributes and re-coloring the structure? I know that I could use a Python script to load each coordinate frame with its associated attribute data, save images, and then stitch them together for a movie, but the current goal is for data exploration.

2 2

Announcement: Release of DOCK 6.9
by Scott Brozell 27 Nov '18

27 Nov '18

We are pleased to announce the release of DOCK 6.9. DOCK is a suite of programs for molecular docking. The source code for DOCK 6.9 is available for download and free for academic users at http://dock.compbio.ucsf.edu/. This is a release of the new ligand searching method DOCK_DN: De Novo design using fragment-based assembly. De novo design can be used to explore vast areas of chemical space in computational lead discovery. DOCK_DN is an iterative fragment growth method, in which new molecules are built using rules for allowable connections based on known molecules. For full information on what is new in DOCK 6.9, please visit: http://dock.compbio.ucsf.edu/DOCK_6/new_in_6.9.txt Sincerely, The DOCK Team Please visit us at the DOCK Web site. http://dock.compbio.ucsf.edu

1 0

chimera --nogui --script option not doing anything!
by Ahir Pushpanath 27 Nov '18

27 Nov '18

Dear Chimera crew, I am having serious trouble running my script using chimera --nogui --script option. I tried running a simple script that just prints a comment, and i dont get anything returned on the cmd, let alone the actual script. The cmd does not flag up any errors , it just does nothing and return back to the prompt. I have chimera 1.13.1 and its added to the system path - "C:\Program Files\Chimera 1.13.1rc\bin\". I can launch chimera fine from the command line showing its added to path fine. I am completely stumped! Also, the script works fine within the IDLE of the GUI. See code below: import os > print "Script is running" > from chimera import runCommand as rc # use 'rc' as shorthand for runCommand > from chimera import replyobj # for emitting status messages > # change to folder with data files > os.chdir("C:/Users/JM/Documents/Public Qsync/Jenny > Taylor/IREDs/Structures/") > # gather the names of .pdb files in the folder > file_names = [fn for fn in os.listdir(".") if fn.endswith(".pdb")] > # loop through the files, opening, processing, and closing each in turn > for fn in file_names: > res = "tyr" > if fn == ""2NAD.pdb": > print fn > replyobj.status("Processing " + fn) # show what file we're > working on > rc("open " + fn) > for b in range(1,300): > rc("sel #0" + ":"+str(b)) > rc ("swapaa "+res + " sel criteria p") > rc ('write format pdb #0'+ " " + fn > +"_"+res+'mutated.pdb') > rc("close all") > # uncommenting the line below will cause Chimera to exit when the script > is done > rc("stop now") -- Dr. Ahir Pushpanath* PhD.* Senior Biologist, Johnson Matthey.

2 1

dsv to Chimera format
by Tavangari, Simin 27 Nov '18

27 Nov '18

Hello, I do not know how to open a discovery studio visualizer (.dsv) file in Chimera. Can you please help me with that? Thank you. Best regards, Simin

2 4

needing help for separating structures
by Elaine Meng 26 Nov '18

26 Nov '18

P.S. I recommend you do not use that PDB file because it is missing much of the information that is in the original mmCIF file Elaine

1 0

Basic question re: nucleotide sequence
by Pecot, Chad V. 26 Nov '18

26 Nov '18

Hello, I am trying to use Chimera to predict the structure of a nucleotide sequence that does not have a PDB ID. This is an unstudied protein, and I’m hoping to get some structure information and to visualize it using the software. I tried using the tutorials, but the best I can tell it appears to work off of already available PDB IDs. Is there a way I can enter the nucleotide sequences as a starting point? If so I’d really appreciate a few step/steps on how to do this. Best, Chad _______________________________________ Chad V. Pecot, M.D. Assistant Professor UNC Lineberger Comprehensive Cancer Center Thoracic Medical Oncology 450 West Drive, Office 32.048 Chapel Hill, NC 27599 Office: 919-966-4779 Cell: 615-305-3955 Fax: (919) 966-6735 pecot(a)email.unc.edu

2 2

A script for deleting discontinuous/disconnected parts of a map, similar to the hide dust function in Chimera
by CHI-MIN HO 24 Nov '18

24 Nov '18

Hello Chimera Team, I would like to write a script that can automatically remove smaller blobs (disconnected parts) of a volume, exactly likely how the hide dust function works in chimera, except I want it to be automated. I would like a script that can automatically determine a good threshold, then rank the parts/volumes in the box by size, and then remove all but the largest volume, and save the result as a new volume. Do you have any existing code or sample code that accomplishes anything like this that you could point me toward? Or if not, would you be able to advise me as to the best way to achieve this? Thank you in advance! Best wishes, ~Mimi

2 1

Running AddCharge from the command line
by Samuel FreemanFox 21 Nov '18

21 Nov '18

Hi, I am attempting to automate Vina with a python script and want to use addH and addCharge before running Vina, however I cannot run addcharge without the window opening asking me to specify net charges. I was wondering if you could advise on the correct way of writing this command Many thanks, Samuel Freeman-Fox ************************************************************************** The information contained in the EMail and any attachments is confidential and intended solely and for the attention and use of the named addressee(s). It may not be disclosed to any other person without the express authority of Porton Biopharma Ltd, or the intended recipient, or both. If you are not the intended recipient, you must not disclose, copy, distribute or retain this message or any part of it. This footnote also confirms that this EMail has been swept for computer viruses by Symantec.Cloud, but please re-sweep any attachments before opening or saving. *******************************************

2 1

Dual transparency in chimerax
by Yehuda Halfon 21 Nov '18

21 Nov '18

Hi all, I want to make a picture with one protein in transparency 90 and one of its subunits in transparency 40. On thier on this works fine. But when I try them together the 40 is gone inside the whole protein. Is there a way to do it in chimerax? Yehuda Halfon

2 5

Enquiry docking
by Thuluz 20 Nov '18

20 Nov '18

Dear Chimera users and technical assistance, I would like to ask you about molecular docking issue. We are performing a number of blind dockings, always by posing the grid box at the centre of a given molecule, the box had always the same size. Our question is why sometimes we get docking results very close to the centre and sometimes further away from it? is it only random or depends on physic-chemical properties? thanks in advance for any help on this matter, my best regards -- *Dr. Thuluz Meza Menchaca*

2 2

Helix axis and correction
by Gulsevin, Alican 20 Nov '18

20 Nov '18

Hello everyone, I have a question about the "helical correction" option for calculating helix axes. I've been trying to find the exact calculation Chimera uses to correct the helix axis, but I couldn't find anything specific in the archives and I also couldn't figure it from the source code. Where can I find a detailed description of how the helix axes and the corresponding corrections are calculated? Thanks for your help, Alican Gulsevin, PhD Postdoctoral Researcher Vanderbilt University Department of Chemistry Center for Structural Biology - Meiler Laboratory 465 21st Ave South Nashville, TN,37221 Office: MRBIII, Room: 5150C Phone: (615)-936-6594

2 3

Movie Recorder Frame Options not available
by Angela Gehrckens 20 Nov '18

20 Nov '18

Dear Sir or Madam, I am trying to record a movie in Chimera 1.13.1, but I consistently get the following error without a proper error message: "An error occurred during encoding. See Reply Log for details. Error during MPEG encoding: ----------------------------- Exit value: 1 Error message: ". I think there might be a problem with the frame directory, but I can neither change the frame options (they are hidden) nor do I find any information on how to get the permission to change the fram options. I'd be very happy to receive help from you concerning this matter. Kind regards, Angela Gehrckens --- Diese E-Mail wurde von Avast Antivirus-Software auf Viren geprüft. https://www.avast.com/antivirus

3 2

Some UCSF Chimera marker (.cmm) bonds written as pseudobonds in pdb
by Jun Ha Song 20 Nov '18

20 Nov '18

Dear RBVI, I have UCSF Chimera marker set made by Volume Traver, and I used "Write PDB" in the model panel to transfer the .cmm file as .pdb file. However, when I opened newly created .pdb file, only about 4.3% of bonds were being shown as bonds, and the rest were being shown as pseudobonds. Is there any reason for this phenomenon? Best, Junha.

2 1

Ligand Receptor docking
by Shriwas, Pratik 20 Nov '18

20 Nov '18

Hi, I am trying to use UCSF chimera to study ligand-docking interactions. My protein is GLUT1 (4pyp - PDB) and a small molecule called DRB18 .I have used NIH pubchem browser to generate a smiles string for this compound and used the smiles string to generate a 3D structure in chimera. I have found that the compound interacts with protein in central cavity and interacts via hydrogen bonds (depending on parameters). I want to know whether my data is publishable. If docking studies performed using chimera are acceptable. People use softwares like Schrodinger/medusa among others. If you wish to see my work, I can send it in as well via email. Thank you. Regards, Pratik Shriwas Phd Candidate, Molecular and Cellular Biology program, Edison Biotechnology Institute, Ohio University.

2 5

how to make/delete hydrogen bond and delete chains
by Paris Tzou 19 Nov '18

19 Nov '18

Hi, I have a protein-dna complex structure with protomer as A as protein and B as DNA. It is impossible in hbond function to "generate" hbonds between two chains (A and B). One have to parse protein and DNA into two files and load into Chimera as two models. Another question is that, once generated, hbonds cannot be "erased" in the chimera view. And "delete chain ID" cannot really delete one chain from protein-DNA complex. What I am doing is 5MCT, p53-DNA complex. Thanks a lot for your help. Paris

3 11

generating/saving mask files using segmentation
by Uhnsoo Cho 19 Nov '18

19 Nov '18

Hi, I am a beginner and still in the learning phase of chimera. Here is my question. I generated the mask from relion (mask creation) and open the mask in chimera. Using segmentation, I successfully split the mask into three segments and saved them individually. Then, I found that each mask file changes its box size (smaller than the original mask) and failed to run the multi-body refinement in relion. Using relion_image_handler (--new_box), I changed the box size but now the origin is shifted and all three masks are overlapping each other by losing their relative position. Is there a way to save the segmented mask maps by maintaining its original box size and relative position? Thanks. Best, Uhnsoo

2 1

Using headless chimera to create images
by Chemmama, Ilan 19 Nov '18

19 Nov '18

Dear developers, I am trying to create a bunch of images using Chimera. I wrote a script that create the scene using the following steps: mc_frame=str(INPUT_FRAME_NUMBER) rmffile=str("PATH_TO_RMF") runCommand('open '+rmffile) runCommand('set bgcolor white') runCommand('windowsize 1028 1028') runCommand('~set depthCue') runCommand('set projection orthographic') runCommand('wait 2') runCommand('scale 0.75') runCommand('copy file ./Image_'+mc_frame+'.png PNG supersample 3 dpi 300') runCommand('close all') runCommand('stop now’) While the scrips works in the headless version using PDB files, I have not been successful when using RMF files. The images when using the RMF files are just the background color (red when set to red, blue when set to blue) without the structure. I tried also to add the display .2 option as in: runCommand(‘display #0.2’) which corresponds to the RMF beads scene in the model panel. I should add that using the GUI version of chimera, the script works fine and all the images are properly created. Do you have any hints/clues on what could be done to make it work? (I am running the script the full version of chimera but the headless should be more efficient). Thanks, Ilan

2 1

Difference map
by Yangqi Gu 18 Nov '18

18 Nov '18

Dear Chimera users, I am trying to examine two cryo-EM maps and want to know if there is a subtle change between these two. I want to calculate the difference map, is it doable in Chimera? Best, Yangqi -- Yangqi Gu Graduate Student Malvankar Lab Yale University, West Campus

3 5

Can the order of map histograms on Volume Viewer be sorted?
by Jun Ha Song 16 Nov '18

16 Nov '18

Dear RBVI, Sometimes I accidentally open more than 4 maps into UCSF Chimera session without changing the number of histogram that can be shown to some value higher than the default value of first 3 maps. UCSF Chimera places new histogram on the spot where the 1st map used to be, and the histogram order shown on Volume Viewer goes from - 1st map - 2nd map - 3rd map to - 4th map - 2nd map - 3rd map from top to bottom. I know that I can bring back the histogram of 1st map by clicking on Data drop-down menu, but it doesn't bring back the 1st map to the top slot. Is there any way to manually re-sort the order of the histogram so that it would be in the order of their loading (or in the order of their model ID)? Best, Junha Song.

2 1

How can I export the list of hydrogen bonding and clash/contact?
by Paris Tzou 15 Nov '18

15 Nov '18

Hi, I have a structure of protein-DNA complex. How can I export the list of hydrogen bonding and clash/contact, please? Thanks a lot, Paris

2 2

Re: [Chimera-users] Fwd: Re: How to correct this error: ~/usr/chimera-1.12/lib/libgomp.so.1: version `GOMP_4.0' not found (required by /usr/lib/libopenbabel.so.4)
by Francois Berenger 14 Nov '18

14 Nov '18

On 11/15/18 9:51 AM, Francois Berenger wrote: > > > -------- Original Message -------- > Subject: Re: [Chimera-users] How to correct this error: > ~/usr/chimera-1.12/lib/libgomp.so.1: version `GOMP_4.0' not found > (required by /usr/lib/libopenbabel.so.4) > Date: 14/11/2018 18:42 > From: Greg Couch <gregc(a)cgl.ucsf.edu> > To: Francois Berenger <mlists(a)ligand.eu>, chimera > <chimera-users(a)cgl.ucsf.edu> > > That looks like a problem between libopenbabel and Chimera. The bug is > that libopenbabel.so was compiled with a newer compiler than what > Chimera was compiled with. You can try renaming > chimera-1.12/lib/libgomp.so.1 (eg., to libgomp.so.1.save) to see if it > fixes the problem. Yes, this workaround works: mv ~/usr/chimera-1.13/lib/libgomp.so.1.bck ~/usr/chimera-1.13/lib/libgomp.so.1.bck And I also needed to issue that one: mv ~/usr/chimera-1.13/lib/libz.so.1 ~/usr/chimera-1.13/lib/libz.so.1.bck > While I consider this a bug with the Python > openbabel package, it should be bundling and using a libopenbabel.so > that is compatible with the Python "manylinux1" ABI (based on CentOS 5), > we will investigate incorporating a workaround. Thanks a lot. Francois. > -- Greg > > > On 11/13/2018 5:53 PM, Francois Berenger wrote: >> Hello, >> >> On a Ubuntu 18.04.1 LTS, I get this error message when I start chimera. >> >> Is there a known fix? >> >> Am I running a too old version of chimera or should I run >> a version specially compiled for Ubuntu computers? >> >> Here is the full error message: >> --- >> # chimera >> Error while importing plipgui from >> /home/berenger/.local/lib/python2.7/site-packages: >> Traceback (most recent call last): >> File >> "/home/berenger/usr/chimera-1.12/share/chimera/extension/base.py", >> line 349, in _importExtension >> __import__(module) >> File >> "/home/berenger/.local/lib/python2.7/site-packages/plipgui/ChimeraExtension.py", >> line 8, in <module> >> from plipgui.core import cmd_plip, cmd_unplip >> File >> "/home/berenger/.local/lib/python2.7/site-packages/plipgui/core.py", >> line 50, in <module> >> from plip.modules.preparation import PDBComplex >> File >> "/home/berenger/.local/lib/python2.7/site-packages/plip/modules/preparation.py", >> line 13, in <module> >> from .detection import * >> File >> "/home/berenger/.local/lib/python2.7/site-packages/plip/modules/detection.py", >> line 12, in <module> >> from .supplemental import * >> File >> "/home/berenger/.local/lib/python2.7/site-packages/plip/modules/supplemental.py", >> line 26, in <module> >> import pybel >> File "/home/berenger/.local/lib/python2.7/site-packages/pybel.py", >> line 53, in <module> >> import openbabel as ob >> File >> "/home/berenger/.local/lib/python2.7/site-packages/openbabel.py", line >> 21, in <module> >> _openbabel = swig_import_helper() >> File >> "/home/berenger/.local/lib/python2.7/site-packages/openbabel.py", line >> 20, in swig_import_helper >> return importlib.import_module('_openbabel') >> File >> "/home/berenger/usr/chimera-1.12/lib/python2.7/importlib/__init__.py", >> line 37, in import_module >> __import__(name) >> ImportError: /home/berenger/usr/chimera-1.12/lib/libgomp.so.1: version >> `GOMP_4.0' not found (required by /usr/lib/libopenbabel.so.4) >> --- >> >> Thanks a lot, >> F. >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users

1 0

(1) Autodock Vina executable on windows (2) selection of submodels
by Visvaldas K. 14 Nov '18

14 Nov '18

Dear colleagues, I'd like to report a couple of issues which have cropped up. (1) On Windows, running Autodock Vina in Chimea using local executable fails due to spaces in file path (gives error something like "File "C:\Program" not found). The thing is, the university computer admins do not allow change paths or copy system files around. It should be possible to escape spaces in file names, wouldn't it? (2) The selection of submodels does not work if it is used as a part of the list. For example, "sel #1.1" selects just the submodel 1 (let's say I have a set of 20 molecules in sdf file), which is fine, while "sel #1.1,#0" selects ALL submodels in #1 in addition to #0, and that does not seem to be right. Best regards, Visvaldas

5 4

Secondary structure recognition issue in homology model
by Monika Tokmina-Lukaszewska 13 Nov '18

13 Nov '18

Dear Chimera Team, In my homology model (see attachment) it looks like there has been some issue with secondary structure recognition in one of the domains (highlighted in cyan). In .py file I added one of the protein templates (yellow) based on which the C-terminal domain was constructed. I am not sure what has happened to a final model, since template for that domain looks good. I was wondering if there is an option in Chimera which could fix that issue? Thank you for your time, Sincerely, Monika Lukaszewska -- Monika Lukaszewska, Ph.D. Senior Research Scientist Chemistry & Biochemistry Department Montana State University Bozeman MT, 59717 lab: (406) 994 5418 tokminalukas(a)montana.edu <tokminalukas(a)chemistry.montana.edu>

2 3

Chimera installation
by Gonzalez Fernandez, Cristina 13 Nov '18

13 Nov '18

Hi all, I am new in the molecular docking field and I would like to start using Chimera. I would like to install it in Linux but use a GUI as in Windows. Is it possible? Thank you in advance! Cristina

2 1

Save measured distances
by Dhananjay 13 Nov '18

13 Nov '18

Dear all, I am calculating distance between CA atoms as follows: sel #0:13@CA, #0:129@CA color red selection distance #0:13@CA #0:129@CA I want to save the measured distance between residue 13@CA and 129@CA in a file. I can do it using GUI. How can I do this within the command line ? Any help would be appreciated !! Thank you -- Joshi

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Editing mol2
by Francesco Pietra 13 Nov '18

13 Nov '18

Hi all: Is it possible editing .mol2 files with chimera? thanks francesco pietrta

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Drawing vectors depicting the movement of one conformer to another
by Beth Stroupe 12 Nov '18

12 Nov '18

Hi, I would like to make a figure depicting the movement of an RNA molecule from one conformation to another. It is not a simple rigid body rotation or translation but a rolling motion where some parts of the molecule move more than others. I would like to show vectors to show the rotation that are colored coded by the distance of the move. Is there a straightforward way to do this in Chimera? Thank you, Beth

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how to create using Chimera?
by Paris Tzou 10 Nov '18

10 Nov '18

Dear Sir, I am studying PDB id: 5MCT (p53-dna) complex. There is a "BIOMT TRANSFORMATIONS" required to generate the biological unit. Would you please guide me how to do this? Thanks a lot, Paris

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Re: [Chimera-users] 1up opt
by Elaine Meng 09 Nov '18

09 Nov '18

Hi Zhengzheng The format of your PDB file is not standard because all the H atoms are all at the end instead of with their their residues. Also they are all in a different chain (chain A) than the other atoms (chain B). Whatever program wrote this file wrote it incorrectly. You can easily see all atoms, e.g. commands: ~ribbon display (or use Actions menu to do the same things) but if you use Chimera features requiring chemical knowledge (findhbond etc.) it will not work correctly if the H and the other atoms are not recognized as being in the same residue. I tried editing so that all atoms were chain B, but it did not fix the problem, which is apparently instead caused by placing all the H atoms at the end instead of with their individual residues. You could fix it be removing and re-adding hydrogens in Chimera, but then the H atom positions wouldn’t be exactly the same. Commands: delete H addh It is recommended to send questions to chimera-users(a)cgl.ucsf.edu (CC’ed here) in case I’m not available to answer. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Nov 7, 2018, at 8:02 AM, zheng l <zhengsfriend(a)hotmail.com> wrote: > > Dear Dr. Meng > > I used Chimera software for analyzing many protein crystal structures and then modified them and it has so faithfully doing job for me. However, this structure that I attached below is very difficult to modify. > > The problem is that the hydrogens in structure are hidden. Usually when I need to, for example, replaces a carbon to a nitrogen in a Phe the nitrogen will attached with a hydrogen if I set to have 3 bond for the nitrogen. But this structure is not showing hydrogens at all > > Would you please help me find a way of show all hydrogens need for modifying the protein structure? > > Thank you! > > Best regards! > >> Zhengzheng > > <1tup chain b opt 2.pdb>

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(no subject)
by rekha pydala 08 Nov '18

08 Nov '18

1 0

FW: Chimera [viewer] for iOS in the future?
by Williams, Joanne 05 Nov '18

05 Nov '18

From: Bryan Crawford <bryanc(a)unb.ca> Date: Wednesday, October 31, 2018 at 3:53 PM To: "chimera(a)cgl.ucsf.edu" <chimera(a)cgl.ucsf.edu> Subject: Chimera [viewer] for iOS in the future? Hello, I use Chimera occasionally in my research, and extensively for teaching (biochemistry, cell biology, developmental biology). It is now the only remaining piece of software I use that requires me to bring a laptop computer to class. For everything else (PDFs, animations, Keynote presentations, etc.) I can use my iPad which connects by AirPlay to the projector, and screencast everything using Doceri. Furthermore, the touch-screen interface of the iPad seems ideally suited for many of the analyses and/or molecular renderings people use Chimera for. So I’m wondering if there are any plans to produce either a full or partial version (perhaps with only viewing capabilities) of Chimera that runs on iOS? If there is, I would be very happy to help with beta testing. If not, can I ask if you can recommend any software that runs on iOS that I might consider? Cheers -- Dr. B.D.Crawford Professor Matrix Dynamics Lab Department of Biology University of New Brunswick Fredericton, NB, Canada

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Automating H bond distance retrieval
by Samuel FreemanFox 01 Nov '18

01 Nov '18

Hi, I was wondering about the possibility of writing a setup.com file which is capable of opening a receptor.pdb and ligand.pdb file, locating the H-bonds between these two structures and then reporting back the lengths of the bonds? Currently I am able to open both files, execute addh, addcharge, and hbonds with my setup.com file. However I am unsure of how to proceed from there. Many thanks and I look forward to your response. Samuel Freeman-Fox ************************************************************************** The information contained in the EMail and any attachments is confidential and intended solely and for the attention and use of the named addressee(s). It may not be disclosed to any other person without the express authority of Porton Biopharma Ltd, or the intended recipient, or both. If you are not the intended recipient, you must not disclose, copy, distribute or retain this message or any part of it. This footnote also confirms that this EMail has been swept for computer viruses by Symantec.Cloud, but please re-sweep any attachments before opening or saving. *******************************************

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Batch Processing of Molecular Attributes
by Benjamin Feinsilver 01 Nov '18

01 Nov '18

Hello, Is it possible to pass a CSV file to Chimera containing a list of SMILEs, then output their molecular attributes in a new CSV file? For example, volume, surface area, the number of surface points with positive electrostatic potential, and the energy of the molecule's current 3D conformation. If so, would you please let me know how I would accomplish this? Thanks, Ben

2 2

Chimera use
by Hui Min 31 Oct '18

31 Oct '18

Hi there, Sorry to disturb you. I have a question of how to use the Chimera software. If I've already got a .pdb file and use SMART to predict the domains, how can I mark the 3D structure with user defined color？ Thank you in advance for your help -- *Hui Min* Postdoctoral Scholar Research, Department of Internal Medicine, College of Medicine, University of South Florida, Tampa, FL 33612 minh8(a)health.usf.edu

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How can I load a list of residues of protein?
by Paris Tzou 30 Oct '18

30 Oct '18

Dear all, I want to load a file containing a lit of residues of protein which is already shown in Chimera. I don't want to manually select the residues under investigation through "Favorite -- Sequence". Is there a way of doing this ? I know I can do it using command line like:select #0:15-17.C,263-265, 300-310.A. Instead, I can have a text file with content like: 15,C 16,C 17,C 263,A 264,A 265,A Thank you very much. Paris Tzou

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Split map from command line
by armoelle 29 Oct '18

29 Oct '18

Dear Chimera Team, I am trying to call the split map command directly from a script but somehow I don’t seem to be able to get it to run - maybe you can help me? I am calling scolorzone (which works perfectly) and then ( as suggested in the mailing list) use the accelerator command ac sm to split the map. However, generally nothing happens - sometimes though (I don’t know what triggers it - and I am not doing anything different) it runs perfectly fine. I am a bit puzzled as the same is the case no matter if I run form command line or I use the keyboard shortcuts gui. Many thanks for your help! cheers Arne ________________________________ Dr. Arne Moeller Independent Research Group Leader Department of Structural Biology Max-Planck-Institute of Biophysics Affiliated Researcher DANDRITE, Aarhus University, DK www.moeller-lab.com www.biophys.mpg.de/en/moeller.html Arne.Moeller(a)biophys.mpg.de 0049 69 63033057 Max-von-Laue-Strasse 3 D-60438 Frankfurt am Main Office L.1.015

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CUDA on Mac OSX 10.14 Mojave
by David Bhella 26 Oct '18

26 Oct '18

Dear All I just learned (after updating) that nVidia CUDA support is not in place for the latest Mac OS X release. I have a 2010 Mac Pro with a Quadro 4000 card in - which is still fine as a desktop. Chimera throws an error now - complaining about the graphics settings being incorrect: "Display misconfiguration. Please increase the color quality (24 bit color or greater), update your display (graphics) driver, and/or upgrade your graphics card. Also see chimera installation instructions." Presumably because the graphics driver is not working correctly. Has anyone succeeded in resolving this? Or do I need to roll back to 10.13? A quick scan of the Mac/nVidia Forums suggests that CUDA support may not be forthcoming anytime soon, but I thought I would check if anyone has resolved this before going through the hassle of downgrading. Thanks, D Dr David Bhella Director - Scottish Centre for Macromolecular Imaging MRC-University of Glasgow Centre for Virus Research Sir Michael Stoker Building Garscube Campus 464 Bearsden Road Glasgow G61 1QH Scotland (UK) Telephone: 0141-330-3685 Skype: d.bhella

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Dynamic Protein
by Alex Nazlidis 25 Oct '18

25 Oct '18

Dear Elaine, is there any way in chimera to produce a clip similiar to this ( https://www.youtube.com/watch?v=zm-3kovWpNQ at 5:44)? You know animating the dynamic nature of a protein and its folding process. Thank you very much in advance, Alex

2 2

defining planes and axes based on existing ones
by ChuHui Fu 25 Oct '18

25 Oct '18

Hello, I am trying to define planes and axes that are orthogonal to the planes and axes that I have previously defined. I have an alpha helix, and I only managed to define one plane and two orthogonal axes around the helix. Is it possible to define the rest of the axes and planes? Thanks! -- ChuHui Fu B.S.Candidate in Chemistry Haverford College, Class of 2019 cfu(a)haverford.edu

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Saving a moved PDB only moved in a new session
by Marta Perez Illana 25 Oct '18

25 Oct '18

Hi all I am working with chimera, and I have a map and a pdb. 1) I have split the pdb into several fragments in order to fit them into the map 2) I have successfully moved the PDBs and fitted them into the map 3) I have "write each PDB" "relative to the map, which seems to make sense :) 4) In the current session I keep the map and the moved PDB open ...plus I open the just saved "wrote PDB" (intended to be on the same position I moved it). To me both, the opened PDB (which I have moved) and the just saved PDB, might be in the same position, fitting into the map... But... the just save-written PDB is clearly somewhere else... :( 5) But... If I make a NEW session, opening the map and the "wrote PDB", everything make sense, and the PDB is where I in fact moved to keep it fitted... Why is that that in the current session the written-PDB is not where it was "moved"; but when a new session is opened it is displayed where it was moved? It seems that everything works fine, it is just a bit confusing to me. Thanks in advanced! Marta

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Help SASA
by Andrea Yimena Cardona Barreto 25 Oct '18

25 Oct '18

Good afternoon, my name is Andrea Cardona and I´m a student of a magister in Human Genetics at Universidad Nacional de Colombia. In my thesis I´m interested in obtain the surface accessible solvent area of a homotetrameric protein (fumarate hydratase) but I have some troubles with Chimera. Can you give some help? -- Andrea Yimena Cardona Barreto Maestría en Genética Humana Universidad Nacional de Colombia

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Accessible surface area and ASA per residue
by anastasia＠campus.technion.ac.il 25 Oct '18

25 Oct '18

Dear User, I'll appreciate your help. I've worked with Chimera previously, but have not used it recently. Now I try to repeat some of the analysis I've done, but I don't see the option ,solvent accessible surface, in the software (I guess I've installed a newer version). I would like to color all the exposed (to the solvent) residues like in the image below and export a table with these values per atom and residue. [cid:7c648fa9-c7cf-4dab-bf40-f0b4a95b8f47] What I tried to do this time is : 1. Show a molecular surface.. 2. Depiction --> render by attr , when attr is set to areaSAS on residues [cid:f46b071c-36ab-4792-bfc2-31eb50fc2be3] The result I got was: [cid:6b44e796-b2c2-42f8-aac8-1ab725121d38] Am I doing it right? how can export the calculated areaSAS per atom and residue from chimera? How the SAS values calculated in Chimera? Does the higher value means that this residue is more exposed? Thank you for your help, Anastasia

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Chimera bug report submission
by Anas 23 Oct '18

23 Oct '18

The following bug report has been submitted: Platform: osx_x11 Chimera Version: (None given) Description Hello, I am trying to superpose a .pdb file on a density map (.mrc), and save it as .pdb. Chimera saves the file, but when I open it it doesn’t display any density map. Just the pub file which was superposed. I am doing it to start model building, but I am stuck at this. Kindly help.

2 1

MacOS Mojave
by Eric Pettersen 22 Oct '18

22 Oct '18

Hi all, A fix for the non-showing buttons problem on MacOS Mojave (10.14) is now in the Chimera daily build and the 1.13.1 release candidate. If you encounter any problems with the new version please use Chimera’s Help→Report A Bug to let us know about them. Note that the fixed version only runs on Mac OS 10.10 or later, whereas the previous version also ran on 10.8 and 10.9. —Eric Eric Pettersen UCSF Computer Graphics Lab

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Re: [Chimera-users] Chimera problems
by Elaine Meng 20 Oct '18

20 Oct '18

> On Oct 19, 2018, at 8:41 PM, Shriwas, Pratik <ps774614(a)ohio.edu> wrote: > > Hi, > I am trying to use USCF chimera for studying docking between my compound and the receptor called GLUT1 (PDB - 4pyp or 1SUK). My concerns are: > > • I find different scores everytime I use the same compound and receptor Hi Pratik, Sounds like you are using the Autodock Vina interface of Chimera. Chimera does not calculate the docking, it just sends/receives data from an outside web service that is running the Autodock Vina program. It may be that the docking process uses some random numbers, and because the web service does not allow a high amount of sampling, it cannot always find the same top score(s). However, I do not know the details of Autodock Vina and you would have to look at its website <http://vina.scripps.edu/> and/or paper to learn about that. I’m guessing you are using Chimera’s Autodock Vina GUI to enter inputs, not the “vina” command. However, if you are using the command make sure you get a recent version of Chimera, because some problems with the command were fixed. <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/vina/vina.html> > • I am not able to show my hydorgen bonds between compound snd receptor in GUI. Although I can see them in the list box. Maybe the atoms are not shown (for example, if the sidechain is not shown, the H-bond to the sidechain won’t be shown). To make sure the H-bonding atoms are shown, in the H-bond parameters dialog turn on the option “If endpoint atom hidden, show endpoint residue.” However, if that is not the problem, then maybe the graphics on your computer has trouble showing lines. You could try updating your graphics driver, or try showing the H-bonds as sticks instead of lines with command: setattr p drawMode 1. Or maybe it can draw lines but they are too thin for you to see. In that case, in the H-bond parameters dialog increase the “Line width” value. <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/findhbond/findhbo…> > • I am not able to find exact binding energy. This is the central problem of docking! Firstly docking scores are not binding energies, only approximations, and secondly, one has to do a lot of conformational and positional sampling to find the most accurate position. The Autodock Vina website does not allow a high amount of sampling, as it is a shared resource provided for free. If you want to do more intensive docking you can download Autodock Vina (or some other docking progam like DOCK, Gold, ...) and run it directly. > • My ligand is not on pubchem/NIH servers. What is best way to find its smiles string. Different websites have different smiles string and I get different interactions. Usually there are multiple ways of writing the SMILES string for the same compound. As long as the compound looks right to you (has the correct covalent structure, the right elements connected in the right way) then the results should be equally valid even though the coordinates might be slightly different (e.g. rotated or translated or different conformation). Any slight change in inputs will change docking outputs, since sampling is not exhaustive, but the change does not mean one answer is “wrong” and the other is “right". > > Regards, > Pratik Shriwas > Phd Candidate, > Molecular and Cellular Biology program, > Edison Biotechnology Institute, > Ohio University. For future reference, Chimera questions should be sent to chimera-users(a)cgl.ucsf.edu (CC’d here). For Autodock Vina questions, see <http://vina.scripps.edu/questions.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

Finding files my session is showing
by David Sáez 19 Oct '18

19 Oct '18

Hello everyone. I saved some sessions time ago. Now I found the .py files, and they work fine, but I do not remember what files I am opening when I restore the session. In the .py file I could not find any information about loaded topologies or pdb files. Can these data be recovered from a session? Thanks in advance

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Saving PDBs
by Elliott, Jabari 17 Oct '18

17 Oct '18

When attempting to save PDBs of multiple models into one file, I end up with a pdb file with no data (0-600 bytes). When attempting to open files in pymol, they are blank. Please advise. Thank you.

2 2

Alias commands for volume pieces
by Benjamin Looker 17 Oct '18

17 Oct '18

Hello! I have recently received emails from Tom Goddard and Elaine Meng on this subject, but I believe it can be further clarified. The research group I am a part of routinely generates Gaussian cube files for molecular orbitals using the DFT program ORCA, we then manually use Chimera to change the level and color of the two phases of the resulting wave function, *which appear in Chimera as two **surface pieces* belonging to the same surface. In the volume viewer menu Data, *and* in the Model Panel, there is no way to see a #0.1 #0.2 model subnumber, and Group/Ungroup returns the error "Cannot group a single molecule." Is there a way to refer to volume pieces in the command line? Such that an alias can be written to do this formatting in a more efficient manner? Best, -- Benjamin G. Looker Graduate Student Lancaster Group

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Re: [Chimera-users] [chimera-dev] Chimera orbitals alias question
by Elaine Meng 16 Oct '18

16 Oct '18

> On Oct 13, 2018, at 2:34 PM, Benjamin Looker <bgl44(a)cornell.edu> wrote: > > Hello! > My name is Benjamin Looker, I am a chemistry graduate student at Cornell University, and our group often uses Chimera to visualize the orbitals output from the DFT software ORCA. > > When these .cube files are opened in Chimera, the two phases of the wavefunction surface are given different colors and bars in the volume viewer. > > My question is, when using an alias command, how would one set the level and color of only one of these phases, ie: to perform actions on only one of the bars and colors, instead of homogenizing the whole function? > > An alias such as: > alias ^orbitals volume all level 0.05 color #2d2d00000b0b style surface > > Is great, but that pesky "all" undermines the point of the operation. I have tried referencing model numbers, such as #0, #1, and #2 instead of "all," but Chimera returns an error. I do not know the label of the object that I am trying to affect. > > Any help would be greatly appreciated! > Best, > -- > Benjamin G. Looker > Graduate Student > Lancaster Group Hi Benjamin, I don't have an example cube file to test with, but from your description I'm guessing it has signed data and that is why Chimera automatically shows two isosurfaces when you open a single file. The levels are the same magnitude, just the opposite signs. How the initial display values are set is described in the “surface and mesh display” section of the Volume Viewer documentation: <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/volumeviewer/fram…> "For unsigned data types, an initial threshold is set so that 1% of voxels (1% of the volume encompassed by the data region) lie above it; for signed data types, positive and negative thresholds are placed symmetrically about zero." In that case, there is no way to specify in the command line changing only one isosurface and not the other. You can see in the Model Panel (open from Favorites) that the entire dataset is listed as one model. Although you could open the data twice and use your volume command on only one copy (specified by the model number as shown in the Model Panel) that would still leave both the isosurfaces on the other copy as initially shown. However, there is nothing magical about the initial display setting other than it is meant to be easily viewable. There is no knowledge used about the type of data (i.e. it doesn’t care or know that orbitals are what you’re showing) so you may want to go ahead and set all the isosurfaces using your values rather than relying on initial display. You can specify level and color multiple times in the volume command for multiple isosurfaces, e.g. volume #0 style mesh level 0.8 color red level 1.2 color 0,.5,.8 This is one of the examples in the “volume” command manpage <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/volume.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco P.S. for future reference, the chimera-dev list is mainly for programming questions. General usage questions are better sent to chimera-users(a)cgl.ucsf.edu CC’d here

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Visualize 3-10 helix
by BuddySphinx 15 Oct '18

15 Oct '18

Dear Chimera users, I am wondering if there is a quick way in Chimera to visualize 3-10 helix? Or showing the dihedral angle of the peptide bonds? Best, Yangqi Sent from Mail for Windows 10

3 2

problem with autodock vina page
by ammad aslam 13 Oct '18

13 Oct '18

I wonder, is there any problem with autodock vina website vina.scripps.edu/download.html ? I and my friends here cannot open it. Can anyone update me about the real problem. Regards, Ammad

2 1

Morphing code
by Minh Le 12 Oct '18

12 Oct '18

Hello there, I'm currently having trouble with the morphing code in chimera and I don't know how to use Python to make the morph.py. Is there any way you can help me with this? Thank you, Minh

2 3

MD movie metafile
by Matthias Fellner 12 Oct '18

12 Oct '18

Good day I successfully loaded NAMD psf/dcd files into chimera (version 1.13.1) using the tools MD movie interface. As I have many runs and each has multiple dcd files I wanted to use a script to load the different runs, instead of manually picking all the files through the interface each time. I tried to follow the limited instructions of the MD Movie homepage but failed to get anywhere. I tried some versions of this command: md: D:\script.txt or movie: D:\script.txt The command md appears to try to start MDA (MultiDomain Assembler), the command movie wants some other unrelated inputs. I am also not sure if the script command would even work like this: namd(psf/dcd) D:\structure.psf structure_MD001.dcd - D:\ Any advice is appreciated Thank you Matthias Fellner

3 3

Generating symmetry mates
by Vani Pande 10 Oct '18

10 Oct '18

Hello, I wanted to generate symmetry mates for the protein, I am not finding a way to do so in chimera.The protein is a monomer in an asymmetric unit. Thanks Vani Pande Int PhD Biological sciences IISER Pune 20162013

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C-N peptide bond within one peptide
by Emily Xu 08 Oct '18

08 Oct '18

Hello, Is there a way to join two ends of a peptide in Chimera? I am trying the create a peptide bond linking the C and N termini in a singular peptide to form a cyclotide. Is this possible in Chimera?

2 1

error opening .cif file
by Francesco Pietra 07 Oct '18

07 Oct '18

Hi With my /opt/UCSF/Chimera64-1.11.2/bin/chimera, I notice a mistake in opening 4i4t.cif.gz (as 4i4t.cif), i.e., residue 43 and 44 in chain D are mis-numbered 44 and 45, giving the wrong impression that residues 43 and 44 are missing. I have not checked anything else. cheers francesco pietra

2 4

Recording movie at 720p
by Ahmad Khalifa 05 Oct '18

05 Oct '18

I'm recording a movie in the command line using: movie record movie stop movie encode output ~/ I tried to include the option preset dvd for movie encode, I recieved the following error: "Error reading paper_movie.txt: AttributeError: 'module' object has no attribute 'standard_formats' File "/opt/UCSF/Chimera64-1.12/share/MovieRecorder/moviecmd.py", line 124, in encode_op settings = RG.standard_formats.get(preset) See reply log for Python traceback." What am I doing wrong and how can I record my movie at 720p? Regards.

2 1

Maps/models display/activate checkboxes? [Feature suggestion]
by Oliver Clarke 04 Oct '18

04 Oct '18

Hi, It would be very helpful to have a way to undisplay all maps, or all models, at once. This would be particularly handy when inspecting the fit of a model in a map, as the residue tooltips don’t work when there is a surface in front of the atoms. Would it be possible to add two checkboxes in addition to the model specific checkboxes and the “all” checkbox that controls whether models, maps, or both are displayed? I would envision both the model and map checkboxes working as toggles, checked by default, but one could uncheck either to temporarily undisplay all maps/models, and then check the box again to return to the previous state. I know most effort is going into ChimeraX, so please disregard if this is difficult to implement. Cheers OIi

2 1

Chimera pdb error
by 김민재 03 Oct '18

03 Oct '18

Hi! Thanks for all of your help, but I got another problem... I uploaded a picture of the Chimera error. The HG hydrogen atoms are not being shown in Chimera. When I extract just the CG and HG pdb lines and input them, Chimera works fine and can even calculate the surface. But, when I run it with the pdb file that I have right now, it keeps returning that error. I thought that maybe Chimera could only calculate the surface for atoms which are connected, and that the program was looking for mandatory bond between the atoms. I was wondering if there was a settings change I could make to fix this, or if there was any other way to go about straightening things out to calculate the solvent excluded area of this pdb file.

2 1

MacOS Mojave
by Eric Pettersen 01 Oct '18

01 Oct '18

Hi all, MacOS Mojave will be released this Monday, Sept. 24. On Mojave, Chimera buttons and popup menus are not shown until the window containing them is resized. Therefore we advise against upgrading to Mojave until we come up with a fix for this issue — which we will announce on this list as soon as it is available. —Eric Eric Pettersen UCSF Computer Graphics Lab

1 1

Hiding models one by one?
by Ahmad Khalifa 01 Oct '18

01 Oct '18

I'm trying to hide a range of models using ~modeldisplay #16-60. For display purposes, I want to to make them disappear one by one or in groups. I can of course write down a bunch of ~modeldisplay #16; wait 5; ~modeldisplay #17; wait 5;...etc. Is there a way to for loop that process in the command line or do it in a better way? Regards.

2 1

Calculating surface area of a single atom
by 김민재 01 Oct '18

01 Oct '18

Hey everyone! I've been trying to calculate the solvent excluded surface area of a single hydrogen atom, but Chimera keeps returning an error "miscalc code 5" message whenever I run the "surface probeRadius" command. I would really appreciate anyone's help.

2 1

FW: Contributing to ChimeraX ?
by Williams, Joanne 01 Oct '18

01 Oct '18

From: Nicholas Yue <yue.nicholas(a)gmail.com> Date: Sunday, September 30, 2018 at 3:40 AM To: "chimerax(a)cgl.ucsf.edu" <chimerax(a)cgl.ucsf.edu> Subject: Contributing to ChimeraX ? Hi, I took ChimeraX for a spin and when I save out to OBJ, the geometries looks connected up wrongly. I was hoping I can take a look at the source code to attempt to fix it myself. I see git being mentioned in the documentation. Is there a git repo I can clone and contribute to? If I need to sign any documents before contributing, let me know :-) I have other geometry format I'd like to write out to and also I am hoping to write out quads rather than triangles for use with OpenSubdiv in rendering software like RenderMan, Arnold, Mantra etc. Cheers -- Nicholas Yue Graphics - Arnold, Alembic, RenderMan, OpenGL, HDF5 Custom Dev - C++ porting, OSX, Linux, Windows http://au.linkedin.com/in/nicholasyue https://vimeo.com/channels/naiadtools

1 0

Calculating surface for modified pdb file
by 김민재 29 Sep '18

29 Sep '18

Hi y'all, I've been trying to calculate the surface area of a modified pdb file. It is an extracted part from 3hgn. Although the file seems pretty small and simple, I keep getting a miscalculation-due-to-huge-chain error message from Chimera. I think it's because of the "WARNING: treat_rs_edge: third atom not found for edge 7 9" lines that get recorded on the reply log.I'm new to Chimera and using pdb files, so I would really appreciate advice on how to solve this issue. I took everything in a screen shot below. I can send anyone the actual files if they want to take a closer look. Thanks.

2 1

Model color won't change
by Ahmad Khalifa 28 Sep '18

28 Sep '18

I have a structure with a biological unit. When I select the structure, click biological unit, it shows a surface. By selecting the surface I can show ribbon and then I have the entire biological unit fitted in my density. The original structure has the color #beb7beb7beb7. the biological unit geenrated from it has the color #beb8beb8beb8. In ribbon view, the structures look the same, but the chain trace shows a darker colored original structure (see the picture). None of them would allow me to change to the same color code #beb7beb7beb7 or #beb8beb8beb8. I want all of them to have the same color in chain trace view. How can I fix it?

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Displaying chain trace without atoms
by Ahmad Khalifa 28 Sep '18

28 Sep '18

I have some structures in chain trace view, I hid them via the command line ~disp, but when I reshow them with disp, all the atoms are present. How to show chain trace while hiding the atoms?

2 1

Chimera morph colors with morph conformations
by Ahmad Khalifa 28 Sep '18

28 Sep '18

Hello, I'm trying to create a movie with morph conformations. I wonder if it's possible to morph the colors, or change colors midway through, going from one conformation into the other. Please feel free to contribute any ideas or thoughts on how to make my movie clearer and more visually aesthetic. Thanks.

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Loading multiple ligand mol2 files for AV
by Leif Peterson 26 Sep '18

26 Sep '18

Is it possible to load multiple mol2 files, and add H, equlibrate charges, then energy minimize all if the ligands in batch mode, then save all of them to pdbqt files? Then, loop through all of the ligands using AV on each to get sorted docking results. Reason I ask is because almost all resources available on multiple ligand use with AD and AV seem outdated, developers moved on, and am hitting dead ends and pages not found.

2 1

Query
by Vani Pande 26 Sep '18

26 Sep '18

Hi, I am new to chimera. I want to superimpose a domain for the two protein molecules and get the rmsd for the non superimposed protein parts. How should i do it. Ihave superimposed domain of interest for my protein using match, but now i am not getting how to proceed further. Thanks Vani Pande Int PhD Biological sciences IISER Pune 20162013

2 1

Command line equivalent to hide
by Ahmad Khalifa 26 Sep '18

26 Sep '18

While the command line equivalent to show is "modeldisplay #modelnumber", what is the equivalent for hide? Regards.

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Re: [Chimera-users] Chimera-users Digest, Vol 185, Issue 16
by Vani Pande 26 Sep '18

26 Sep '18

Hello, I did not receive a reply to the message I sent. Could you kindly help me out. Thankyou Vani Pande Int PhD Biological sciences IISER Pune 20162013 On Wed, Sep 26, 2018 at 5:50 PM <chimera-users-request(a)cgl.ucsf.edu> wrote: > Send Chimera-users mailing list submissions to > chimera-users(a)cgl.ucsf.edu > > To subscribe or unsubscribe via the World Wide Web, visit > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > or, via email, send a message with subject or body 'help' to > chimera-users-request(a)cgl.ucsf.edu > > You can reach the person managing the list at > chimera-users-owner(a)cgl.ucsf.edu > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Chimera-users digest..." > > > Today's Topics: > > 1. Fitmap: correlation about the mean for global search > (Michele Lunelli) > 2. Re: Fitmap: correlation about the mean for global search > (Tom Goddard) > 3. Command line equivalent to hide (Ahmad Khalifa) > 4. Re: Command line equivalent to hide (Elaine Meng) > 5. Re: [chimera-dev] Auto set threshold boundaries and colors > (Benjamin Looker) > 6. Query (Vani Pande) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 25 Sep 2018 18:02:38 +0200 > From: Michele Lunelli <michlun23(a)gmail.com> > To: chimera-users(a)cgl.ucsf.edu > Subject: [Chimera-users] Fitmap: correlation about the mean for global > search > Message-ID: > < > CADZjtDT0D2srWpLg3LDbeoPvReaO2mDAnqqCJisUuAKrBMZOwQ(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear people, > > I want to do a global search of an atomic model into an EM map, using the > correlation about the mean (cam) as metric. I use a command like this: > fitmap #0 #1 resolution 6 metric cam search 100 radius 150 > > However, only the correlation about zero is reported in the final fit list > (and used to rank the solutions). Where can I find the cam values for all > the fits? > > Thank you > Michele >

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Re: [Chimera-users] [chimera-dev] Auto set threshold boundaries and colors
by Elaine Meng 25 Sep '18

25 Sep '18

Hi Benjamin, This only refers to intiial display. You can of course change the threshold (isosurface level) to whatever is appropriate for the specific data, by dragging the vertical bar in the Volume Viewer histogram or by using the “volume” command. It is not a preference, but you could create an alias that would be listed in the menu so that you could reapply it easily. For example, command: alias ^orbitals volume all level 0.05 color pink style surface … or there could be multiple levels and colors specified in the same command. Then your alias “orbitals” (or whatever you named it) would be listed in a top-level Aliases menu for easy reapplication to later datasets. I.e., choosing menu: Aliases… orbitals or typing the command “orbitals” would run it. Aliases are saved in the preferences: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/alias.html> The volume command has many options: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/volume.html> The 1% initial display (rather than a specific threshold value) was most useful for the wide variety of volume data where people often do not know what threshold will be best for viewing. It is surely adjustable by changing the code but others would have to advise on that matter. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Sep 23, 2018, at 10:18 AM, Benjamin Looker <bgl44(a)cornell.edu> wrote: > > Hello! > > My name is Benjamin Looker, and I have recently become acquainted with your software for visualization of molecular orbital calculations that my group does with some regularity. I was wondering whether the statement on this page refers to a specific preferences file in the Chimera program files. : > > (http://www.rbvi.ucsf.edu/chimera/1.8/docs/ContributedSoftware/volumeviewer/…) > > "For unsigned data types, an initial threshold is set so that 1% of voxels" > > The reason I ask is because it would be much simpler, given a known color code and level, to standardize the import of files into Chimera for any sort of publication, especially in the event that many molecular orbitals needed to be visualized at once for a project. > > Best, > > -- > Benjamin G. Looker > Graduate Student > Lancaster Group

2 1

Fitmap: correlation about the mean for global search
by Michele Lunelli 25 Sep '18

25 Sep '18

Dear people, I want to do a global search of an atomic model into an EM map, using the correlation about the mean (cam) as metric. I use a command like this: fitmap #0 #1 resolution 6 metric cam search 100 radius 150 However, only the correlation about zero is reported in the final fit list (and used to rank the solutions). Where can I find the cam values for all the fits? Thank you Michele

2 1

MatchMaker
by Ward, Miriam L. (CDC/OID/NCIRD) 24 Sep '18

24 Sep '18

Hello, I used MatchMaker to superimpose a couple of models. Now when I open any .pdb files, they automatically superimpose. How can I "turn off" MatchMaker so it doesn't automatically superimpose everything? Thanks, Leanne M. Leanne Ward, MEd. Microbiologist II Cherokee Nation Assurance contractor Rotavirus Surveillance and Molecular Epidemiology Team Gastroenteritis Viruses Branch Division of Viral Diseases, NCIRD, CDC Mailstop G04 1600 Clifton Rd. N.E. Atlanta, Georgia 30329 U.S.A. Phone: (404) 639-3265 Email: mrw0(a)cdc.gov<mailto:mrw0@cdc.gov>

2 2

Hiding AutoDock Vina Search Volume (frame)
by leifepeterson＠sbcglobal.net 24 Sep '18

24 Sep '18

Using Select-->Chains-->(no ID), I can select the AutoDock Vina Search Volume structure after performing a docking, but once it's selected (highlighted in green), I can't seem to remove it from the molecular plot. What is the recommend way to remove the square frame?

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Re: [Chimera-users] Placing Autodock Vina Pocket around AA residues from RaptorX
by Leif Peterson 20 Sep '18

20 Sep '18

Hi Elaine, Thanks for the tip on the center command, and looking up the Swiss-Prot method. Leif Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows 10

1 0

Placing Autodock Vina Pocket around AA residues from RaptorX
by leifepeterson＠sbcglobal.net 20 Sep '18

20 Sep '18

Couple newbie questions: 1. I don't know if any users have run RaptorX (U-Chicago) for ligand-residue pocket prediction, but the results simply tell you the specific AA residues are which are close to the pocket For example the locations could simply be e.g. the residues K252, Q256, and K260 in the input PDB file. So my question in terms of AA annotation in Chimera is, how could I center Autodock Vina's pocket box around residues something like K252, Q256, and K260? I looked through the select options and didn't see where numbered residues could be selected. 2. For 3D modeling when x-ray crystallography results are not available in PDB, I commonly will submit a protein's FASTA sequence to SWISS-MODEL, and then download the PDB and go through dock prep for the receptor and minimization of the ligand(and adding e.e. hydrogens, etc.) Isn't the SWISS-MODEL approach an alternative for using the MODELLER add-on for homology modeling. The MODELLER run I just went through was really using a lot of core resources, and the BLAST template results were complexes between receptors and ligands, and sometimes DNA. So isn't there an advantage to inputting a FASTA from Uniprot into SWISS-MODEL to obtain the predicted 3D structure, when compared with the BLAST results required during MODELLER runs?

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chimerax mesh commands doesn't work
by Yehuda Halfon 20 Sep '18

20 Sep '18

Hi all, I wanted to use chimeraX to use some commands on mesh display. Some works like meshLightning but others like lineThickness doesn't I use volume #1 lineThickness 10 (or any other integer) but nothing seems to change. What am I doing wrong? Yehuda Halfon

3 4

change the center of a pdb model
by C.J. 19 Sep '18

19 Sep '18

Dear specialists, When I opened two pdb files of icosahedral model(two structures of the same virus), I found both center didn't overlap. My question is how to change the origin of a pdb model to overlap both. Thank you! -- Best regards! Jianhao Cao

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How to show ligand pocket as wireframe mesh
by leifepeterson＠sbcglobal.net 19 Sep '18

19 Sep '18

I ran a ligand-receptor prediction for a protein at Site-hound, and downloaded all the files. Is there a Chimera tutorial which shows how to display the volume a selected cluster inside the protein as a wireframe mesh? My guess is that the volume will be between all the AA residues in the given cluster(?) Once I can show the mesh, I will then go through the Autodock Vina run using ligands in a mol2 file, to sort their energies.

2 1

FW: Question for using Chimera 1.8
by Williams, Joanne 17 Sep '18

17 Sep '18

From: Shabnam Nadjafi <shabnam.nadjafi(a)gmail.com> Date: Monday, September 17, 2018 at 12:29 AM To: "chimera(a)cgl.ucsf.edu" <chimera(a)cgl.ucsf.edu> Subject: Question for using Chimera 1.8 Dear Manager I am a pharmacologist and I decide to publish a book about drugs and some biochemicals by in silico evaluation of the chemical structures with biologic targets. I have to use the impressive software "Chimera 1.8". Would you please give me some information about this? Is it enough to cite "Chimera 1.8" in "Foreword" or "Preface" sections of the book? Is it free to use "Chimera 1.8" for publishing a book? Sincerely Yours Shabnam Nadjafi M.D. PhD of Pharmacology Neuroscience Research Center, Iran University of Medical Sciences, Tehran, Iran

3 2

Add to discussion group
by Ayala Carl 17 Sep '18

17 Sep '18

To whom this may concern, I am a chimera user and have been having some difficulty opening structural measurement file. I would like to join the discussion group to post a question regarding this topic. Thanks, Ayala

2 1

Atom specifiers for selected atoms
by BuddySphinx 16 Sep '18

16 Sep '18

Dear Chimera users, I have a simple question, if I have selected some atoms from my coordinates using mouse and draw a square. How do I know which atoms I have selected? Is there any way to show the atom specifier? Best, Yangqi Sent from Mail for Windows 10

2 1

Calculating surface area
by Yangqi Gu 14 Sep '18

14 Sep '18

Dear Chimera users, I am trying to visualize the interface surface of my two monomers. Is there anyway to show the interacting surface from Chimera by using the EM map? Or should I do it from PDB coordinates? Best, Yangqi -- Yangqi Gu Graduate Student Malvankar Lab Yale University, West Campus

2 4

Morph colors
by Rajan Prabu 14 Sep '18

14 Sep '18

Hello again, Following another old thread, http://plato.cgl.ucsf.edu/pipermail/chimera-users/2016-September/012743.html I could morph/play the coordinates and Volume at the same time. The script is given below. ---------------------------------------------------- # Open maps and set threshold open 1.mrc open 2.mrc open start_full.pdb open end_full.pdb vol #0,1 level .025 # Create a marker for coloring measure center #2 mark true radius 20 color red ~display #4 # Create morph volume vop morph #0,1 frames 0 model #5 # Create morph models model #6 morph start #2 frames 200 morph interpolate #3 frames 200 morph movie # marker on morph measure center #6 mark true radius 20 color red # Color near marker scolor #5 zone #6 range 50 coordset #6 1,100; vop morph #0,1 start 0 playstep 0.01 frames 100 model #6 ---------------------------------------------------- Still the color is at centre of of the first Frame of morph. If I understand correct I have to measure the centre for each Frame and add marker and color it. But I still can't make it. Any help/directions in this regard would be very helpful. Thanks in advance for your time and help. best regards Rajan

3 4

Open Structural Measurement table
by Ayala Carl 13 Sep '18

13 Sep '18

Hi, I have been having difficulty opening a previously saved table of measured distances. I cannot open in as any file type listed by chimera and unfortunately I did not save the session that I measured the distances. If I open my models is there a way to impose the distances saved to the opened models? Thanks in advance

2 1

Morph colors
by Rajan Prabu 13 Sep '18

13 Sep '18

Hello all, First please accept my apologies for to open a topic which is discussed already, but I couldn't get it working. I would like to morph a volume and colour its subregions. I made the following script ( adopting old messages in this forum ) open 1.mrc open 2.mrc open start_full.pdb open end_full.pdb vol #0,1 level .025 # Create a marker for coloring measure center #2 mark true radius 20 color red ~display #4 # Create morph vop morph #0,1 frames 0 model #5 # Color near marker scolor #5 zone #4 range 50 #Play morph vop morph #0,1 model #5 frames 200 interpolateColors false In the above script everything works, but color stays at place. Unfortunately for my morphing the marker has to move along with the morph. But I dont know how to do that. Any help in this regard would be very helpful. best regards Rajan

1 0

Errors applying AddCharge to PDB files with non-Chimera protonation
by Matthias Bal 12 Sep '18

12 Sep '18

Hi, I have a large amount of PDB files which need explicit hydrogens for MD and quantum calculations. To go beyond Chimera's AddH function, I've tried using the Protoss tool among others. Trying to add charges (AMBER ff14SB) using Chimera to PDB files protonated in this way leads to errors regarding non-standard atom names in standard residues. For example, the protonated PDB case 1amw gives the following errors in the Reply Log: > Non-standard atom names: > ALA H (ALA 2.A H) > Total charge for #0: -12.939 > The following residues had non-integral charges: > ALA 2.A 0.4009 > LYS 102.A 0.66 > Correct charges are unknown for 1 non-standard atom names in otherwise standard residues > Charges of 0.0 were assigned to the unknown atoms I know the suggestion of the help page on AddCharge is to remove the hydrogens and re-add them using AddH since they are often the problem, but that's not really an option in this case. Is there an overview somewhere of all the different PDB hydrogen naming conventions (like a more recent version of https://www.ics.uci.edu/~dock/pdb2pqr/programmerguide.html) and how they relate to what Chimera/Amber is using? And is there a way to script the conversion to treat files in batches? Thanks a lot, Matthias

2 2

Unix download
by KEITH MUNSON 10 Sep '18

10 Sep '18

Hi Chimera, I downloaded chimera-1.13-linux_x86_64.bin <http://www.cgl.ucsf.edu/chimera/cgi-bin/secure/chimera-get.py?file=linux_x8…> into my Dell desktop Downloads dir but there was no chimera-installer.bin included in the download. Where do I get the installer? Thanks, Keith Munson

2 2

Writing models in PDB only working via model panel, not via drop-down menu (UCSF Chimera 1.3)
by Jun Ha Song 10 Sep '18

10 Sep '18

Dear RBVI, I noticed that I could not write .cmm marker sets in UCSF Chimera as PDB file via drop down menu from main window, but that I could write it as PDB via Model Panel's side menu. Is this a bug? Best, Junha Song.

2 2

max density value using a script
by Tamas Hegedus 07 Sep '18

07 Sep '18

Hi, I subtract two electron density maps and I would like to get the min and max density values of the resulted map. I can see these values in the GUI, but I would like to get them running chimera without a gui using a python script. (Without saving the final map into an .mrc file and reading the header of that file.) Thanks for your help, Tamas -- Tamas Hegedus, PhD Senior Research Fellow Department of Biophysics and Radiation Biology Semmelweis University | phone: (36) 1-459 1500/60233 Tuzolto utca 37-47 | mailto:tamas@hegelab.org Budapest, 1094, Hungary | http://www.hegelab.org

3 4

calculate density from an AA model
by Tamas Hegedus 06 Sep '18

06 Sep '18

Hi, Is there an option (command, tool) in Chimera to calculate the theoretical electrondensity map for an all atom protein model? Similar to the MDFF tool in VMD. https://www.ks.uiuc.edu/Training/Tutorials/science/mdff/tutorial_mdff-html/… Thanks, Tamas -- Tamas Hegedus, PhD Senior Research Fellow Department of Biophysics and Radiation Biology Semmelweis University | phone: (36) 1-459 1500/60233 Tuzolto utca 37-47 | mailto:tamas@hegelab.org Budapest, 1094, Hungary | http://www.hegelab.org

2 2

Visualizing major and minor axes of inertia
by Felipe Vasquez 05 Sep '18

05 Sep '18

Dear all, I am interested in visualizing the major and minor axes of inertia of a ligand in a PDB structure by using UCSF Chimera. Once I calculate the axis of inertia by entering in command line: measure inertia sel I obtained the following info (in reply log): v1 = 0.985 -0.173 -0.013 a = 6.079 r1 = 2.103 v2 = -0.086 -0.553 0.829 b = 4.564 r2 = 2.765 v3 = -0.150 -0.815 -0.559 c = 1.127 r3 = 3.400 center = 38.682 56.595 62.547 However, I do not still know: 1- What are the major and minor axes of inertia? This info is given by the "a/b/c" or "r1/r2/r3" values? 2-How can I visualize the major and minor axes of inertia as planes (or arrows)? Thanks in advances for your help. Best regards, *Andrés Felipe Vásquez J., BSc, MSc.* PhD candidate in Chemical Engineering Universidad de los Andes Bogotá, D.C., Colombia Carrera 1 #18A-12, Of. ML-754(26) +57 1 3394949 Ext. 1747

2 3

ChimeraX and crosslinks visualization
by Pascal Albanese 04 Sep '18

04 Sep '18

Dear Support Staff, first of all many thanks for developing Chimera! I'm using ChimeraX to integrate CryoEM and crosslinking MS data.I think that some features might be further implemented (or maybe are already there but i don't know how to use them): - Is it possible to load different sets of distances/crosslinks (like with different IDs)? - is it possible to color code the distances with a cutoff (like red if >30 for instance)? - The histogram and network is a nice feature, but it would be nice if there were some grouping based on the distances (i.e.: 1 to 5 A; 5 to 10 A, 10 to 15 A... etc), and then you can click on the column representing your distances class to select them (so you can make a subgroup, or delete them, or edit them etc...) that's it, maybe something can be done writing the code but unfortunately it's not my job. Thanks a lot and looking forward to hear from you, Cheers, Pascal -- Pascal Albanese, PhD *Post-doc*, Politecnico di Torino Dipartimento DISAT, BioSolar Lab@Environment Park Via Livorno 60 10144 Torino e-mail: pascal.albanese(a)polito.it Phone number: +39 011 2257655 <+39%20011%20225%207655>

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Re: [Chimera-users] Mirror image proteins
by Chu Ji 04 Sep '18

04 Sep '18

Hi Eric, I was trying to get a mirror image of a PDB model and came across your thread. I know that you are typing in m = chimera.openModels.list()[0] for a in m.atoms: crd = a.coord() crd.z = 0 - crd.z a.setCoord(crd) in the Gen Control>IDLE section, but I also read on GitHub that I should change the [0] in openModels.list()[0]to the model specifier. What does that mean exactly? I tried to type in the PDB ID to replace the 0 but nothing happened…Could you show me an example? What if I want to flip Chain B of a certain model or just the entire model? Thank you so much for your help! Looking forward to hearing from you. Best, Nancy Sent from Mail for Windows 10

2 1

Chimera: Amber to PDB
by Boris TOUZEAU 04 Sep '18

04 Sep '18

Hi, I am Boris TOUZEAU, actually a PhD student at the National Taiwanese University (NTU) based in Taipei. I had a question about chimera; Is it possible to output pdb files having amber residues naming convention instead of pdb residues naming convention ? I saw it was possible to do it for the atoms (ligands) but I would be more interested to do it for residues. Best wishes, Boris TOUZEAU

2 4

chimera error during AddCharge for MD preparation
by Waterbury, Amanda 04 Sep '18

04 Sep '18

Hi, I am attempting to perform MD stimulations with a protein containing an FAD cofactor, however, I keep receiving the following error message: Charge model: AMBER ff14SB Assigning partial charges to residue FAD (net charge -2) with am1-bcc method Running ANTECHAMBER command: /Users/alwaterbury/Desktop/Chimera.app/Contents/Resources/bin/amber14/bin/antechamber -ek qm_theory='AM1', -i /var/folders/wd/pdz6gvr12ybbxtfs6m6mn1y80000gn/T/tmpUR9bIs/ante.in.mol2 -fi mol2 -o /var/folders/wd/pdz6gvr12ybbxtfs6m6mn1y80000gn/T/tmpUR9bIs/ante.out.mol2 -fo mol2 -c bcc -nc -2 -j 5 -s 2 (FAD) (FAD) dyld: Library not loaded: /usr/local/lib/libquadmath.0.dylib (FAD) Referenced from: /Users/alwaterbury/Desktop/Chimera.app/Contents/Resources/lib/libgfortran.3.dylib (FAD) Reason: image not found (FAD) Running: /Users/alwaterbury/Desktop/Chimera.app/Contents/Resources/bin/amber14/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac (FAD) (FAD) Running: /Users/alwaterbury/Desktop/Chimera.app/Contents/Resources/bin/amber14/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff (FAD) Total number of electrons: 408; net charge: -2 (FAD) (FAD) Running: /Users/alwaterbury/Desktop/Chimera.app/Contents/Resources/bin/amber14/bin/sqm -O -i sqm.in -o sqm.out (FAD) Error: cannot run "/Users/alwaterbury/Desktop/Chimera.app/Contents/Resources/bin/amber14/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit Failure running ANTECHAMBER for residue FAD Check reply log for details Any help/suggestions would be much appreciate! Best, Amanda

2 1

Depicting entropy and mobility in pdb files
by George Tzotzos 27 Aug '18

27 Aug '18

Hi everybody, I’ve generated two pdb files which are of identical coordinates. Their only difference is that the b-factor column has been replaced with data indicating residue conservation (structure 1) and residue intrinsic mobility from normal mode analysis (structure 2). Below are indicative atomic coordinates. Structure 1 ATOM 24 NH1 ARG A 5 5.258 -15.260 -22.393 1.00 2.87 N ATOM 25 NH2 ARG A 5 6.717 -16.030 -20.793 1.00 2.87 N ATOM 26 N ARG A 6 3.934 -11.168 -16.245 1.00 2.84 N ATOM 27 CA ARG A 6 5.160 -10.666 -15.652 1.00 2.84 C Structure 2 ATOM 24 NH1 ARG A 5 5.258 -15.260 -22.393 1.00 1.35 N ATOM 25 NH2 ARG A 5 6.717 -16.030 -20.793 1.00 1.35 N ATOM 26 N ARG A 6 3.934 -11.168 -16.245 1.00 1.73 N ATOM 27 CA ARG A 6 5.160 -10.666 -15.652 1.00 1.73 C Is there a way to visualise these differences (e.g. by different thickness of ribbons or any other means e.g. colour of spheres). Thank in advance for any suggestions George

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Re: [Chimera-users] UCSF Chimera Ribbon Question
by Elaine Meng 25 Aug '18

25 Aug '18

Hi Alex, The problem is not the ribbon style (and you don’t need supersmooth, simply smooth will do) but the “subdivision” graphics quality, which has apparently gotten set to some abnormally low value. Your ion isn’t particularly spherical in the image either, because this parameter also affects atom and bond display. See Tools… Viewing Controls… Effects, “subdivision” in the lower right area of the dialog. The factory default is 1.5 whereas your image looks something like 0.1. You can also control this value with the “set” command. This is discussed in the “Image Tips” under smoothness <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/print.html#tips> …as well as the Effects and “set” documentation <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/sideview.html#effects> <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/set.html#subdivision> For future reference, we recommend sending questions to chimera-users(a)cgl.ucsf.edu (CC’d here) to better ensure that you get an answer. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Aug 24, 2018, at 6:41 PM, Alex Yorn <alexyorn(a)yahoo.com> wrote: > > Elaine, > I'm having a little difficulty viewing ribbon models. I'm not sure what I did exactly, but I every time I open up Chimera, the default setting is this (see attached photo). This looks like a flat representation of the ribbon, but it's actually the supersmooth representation. I've tried double-checking the Cross Section in the Ribbon Style Editor, but everything looks normal (see attached photo). Can you help me with this? > Sincerely, > Alex Yorn

1 1

Tetramer using Chimera
by Bárbara Abrahim Vieira 24 Aug '18

24 Aug '18

Dear all, We wish apply in our research the Chimera system. Initially, we build our model (monomer) using ab initio and then, we will investigate the active site using docking. However, it is known that the protein is a tetramer. Then, we need to create a tetramer, without any pdb homologous, is it possible? Thanks for your time, ________________________________ Bárbara Abrahim-Vieira Modelagem Molecular ModMolQSAR Faculty of Pharmacy Federal University of Rio de Janeiro

2 1

some issues with download Chimera
by Zhu, Daming (NIH/NIAID) [E] 23 Aug '18

23 Aug '18

Hello, I have some issues with downloading Chimera. I can download and install it onto my computer, but it messed up my screens-I have two computer screens but only one works (with a terrible looking), and the other one cannot be connected. If I want both Chimera and my two computer screens working, what is the basic requirement for a computer? Thank you for your help. Best regards, Daming Zhu Daming Zhu Laboratory of Malaria Immunology and Vaccinology NIAID/NIH Twinbrook I, Room 1118 5640 Fishers Lane Rockville, MD 20852 Phone: 301-761-3993

2 1

Dropdown list of models in groups
by Yasser Almeida Hernández 23 Aug '18

23 Aug '18

Hello, I am working with groups of models, and I wonder if there is a way to make a group, with a defined name, and then inspect each models independently without lose the group. Currently, if I make a group, and then ungroup, I lose the definition, notes ans any other action on it. If there is no possibility, I would suggest the developers to consider the option to make groups with dropdown list of models. Best Yasser

4 6

Getting measure distance value
by al.kupczyk 22 Aug '18

22 Aug '18

Hi, I'm struggling with getting a value from runCommand in Chimera. I need to measure distance between an atom and a density map and keep it in a variable, so I'm trying to get a value from "measure distance" command in Python, but unfortunately with no results. Is there any way to somehow get it into a variable? Yours sincerely, Alicja

2 1

Changing chain ID for ligands
by Ahmad Khalifa 20 Aug '18

20 Aug '18

Is there a way to do it in chimera? Regards.

2 3

Chimera download
by Fengbiao Guo 17 Aug '18

17 Aug '18

Hello, My name is Fengbiao Guo, I work on Mercer University School of Medicine Savannah campus. I want to download the Chimera software, but I can’t open the page, so I want to ask how could I do can download this? Best regards, Fengbiao Guo

2 2

Measure the cross section of an EM map
by BuddySphinx 17 Aug '18

17 Aug '18

Dear Chimera users, I am trying to measure the diameter of my filament based on the EM volume. I am wondering which function I can use to measure the cross-section of it? Best, Yangqi Sent from Mail for Windows 10

2 2

CHIMERA liscence
by Lauer, Matthias 17 Aug '18

17 Aug '18

To whom it may concern. My name is Matthias Lauer. I am working for Pharma Research and Early Development at F. Hoffmann - La Roche Ltd. , in Basel, Switzerland. I would like to use Chimera for visualizing EM structures, as well as for modeling. I am heading a AFM laboratory, and I am closely collaborating with EM groups in academia. I belong to the drug discovery unit, and would need a written licence allowing me to use your software in our company. Your feedback would be highly appreciated, with kind regards from Basel, Matthias Lauer.

1 0

AutoVina Dock gives very different results running from GUI/command line tool
by Mariana Assmann 14 Aug '18

14 Aug '18

Hi everyone, I am trying to do docking using the command line tool in chimera. I found that when I use the GUI opening Tools > Surface/Binding Analysis > AutoDock Vina and following the docking window, I get very similar results for the docking pose and score every time I run the docking. However, if I do the same with the command line tool (with the same parameters, box size, local version of vina, same dock prep), I get very different results: the ligand is never in a good docking position, always on a different side of the pocket, and sometimes even intercepts strands of the protein. The docking scores are also off. I am using using Chimera 1.13 (build 41780), AutoDock Vina 1.1.2 (May 11, 2011), and the following command line for docking: vina docking receptor protein ligand #1.2 output /home/mariana/GTN/docking/keap1/docking_test13 search_center -7,3,-30.32 search_size 19,21,21 backend local location /home/mariana/bin/vina num_modes 9 I also found that the command line does not accept any of the vina receptor or ligand options (e.g. receptor_addh) and gives me error messages when including those ("Keyword 'receptor_addh' doesn't match any known keywords") Does anyone what the problems for those issues could be? Thanks, Mariana

2 1

Fwd: Bad number format Xplor file format
by Tom Goddard 13 Aug '18

13 Aug '18

Using single-precision for XPLOR output fixed the problem > > From: ISHWOR POUDYAL > Hello Tom, > > Many thanks! I changed the double precision to single-precision and it works. > > Ishwor > > > On Monday, August 13, 2018, 12:09:15 PM CDT, Tom Goddard <goddard(a)sonic.net> wrote: > > > HI Ishwor, > > The XPLOR format requires lines where the first 12 columns holds the first number, the second 12 columns holds the second number, … 12 columns per number. The example lines you provide do not use 12 columns per number. The software that wrote that file is not writing it in the correct format. My guess is that software fails because of the 3 digit exponents (e.g "E-166”) — probably the writing software only fails to follow the 12 columns per number rule when you have 3-digit exponents. In single-precision (32-bit floats) you would never get 3 digit exponents and perhaps the error is that the writing program was converted from single precision to double precision. > > Tom > > >> On Aug 12, 2018, at 7:51 PM, ISHWOR POUDYAL <ishwor_p_19(a)yahoo.com <mailto:ishwor_p_19@yahoo.com>> wrote: >> >> Hello All, >> >> I try to convert electron density obtained from iterative phasing in *.xplor file format to view in the chimera. Something went wrong which I could not figure out. The generated density reads as follows for the first few lines. >> >> ########################################################## >> 241 -120 120 241 -120 120 241 -120 120 >> >> 3.26000E+02 3.26000E+02 3.26000E+02 9.00000E+01 9.00000E+01 9.00000E+01 >> >> ZYX >> >> 0 >> >> 2.21928E-166 0.00000E+00 1.59337E-167 0.00000E+00 1.14399E-168 0.00000E+00 >> >> 8.21346E-170 0.00000E+00 5.89700E-171 0.00000E+00 4.23386E-172 0.00000E+00 >> >> ############################################################# >> >> While I try to view the electron density in chimera it says >> "SyntaxError:Bad number format in line 2.21928E-166 0.00000E+00 1.59337E-167 0.00000E+00 1.14399E-168 0.00000E+00" >> >> WOuld you please help me out >> >> Many thanks >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> >> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users <http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users> >

1 0

Bad number format Xplor file format
by ISHWOR POUDYAL 13 Aug '18

13 Aug '18

Hello All, I try to convert electron density obtained from iterative phasing in *.xplor file format to view in the chimera. Something went wrong which I could not figure out. The generated density reads as follows for the first few lines. ########################################################## 241 -120 120 241 -120 120 241 -120 120 3.26000E+02 3.26000E+02 3.26000E+02 9.00000E+01 9.00000E+01 9.00000E+01 ZYX 0 2.21928E-166 0.00000E+00 1.59337E-167 0.00000E+00 1.14399E-168 0.00000E+00 8.21346E-170 0.00000E+00 5.89700E-171 0.00000E+00 4.23386E-172 0.00000E+00 ############################################################# While I try to view the electron density in chimera it says"SyntaxError:Bad number format in line 2.21928E-166 0.00000E+00 1.59337E-167 0.00000E+00 1.14399E-168 0.00000E+00" WOuld you please help me out Many thanks

3 2

Chimera for mac issue
by Yangfeng Li 13 Aug '18

13 Aug '18

Hello, I installed the latest version of chimera via your website on my mac (macbook air, 2013, hgih sierra). But it doesn't exist in my "application" file. And every time I need to double click chimera dmg file to launch it, which takss a very long long time verifying chimera. That process is different from Windows. I just wonder whether it's normal. Thanks, Yangfeng

2 1

Different center when display coordinates with bonds or ribbon
by 师扬 12 Aug '18

12 Aug '18

Dear chimera developers and users, Recently, I met a very strange issue about displaying coordinates in chimera. I found the helices were off-centered with the map, when I open a well refined PDB file and the map it was refined against, and keep an eye on the helices which is automatically displayed by Ribbon. But actually they are will aligned in COOT. And if I hide Ribbon and showed Atoms/Bonds, they were well-aligned. The attached files show the same region with different displaying modes. And I have tried several versions of chimera, the results were the same. Actually, I want to use Ribbon to display these helices. Does anyone know how to fix it? Thanks in advance! Yang

3 2

Animating peptide bond formation
by Alex Nazlidis 11 Aug '18

11 Aug '18

Dear Chimera users and staff, I've been thinking of ways to animate the formation of a peptide bond between two aminoacids but I haven't come up with a solution. Can you help me out here? :) Thanks in advance, Alex Nazlidis

2 1

problem with electron density map
by kesgin-schaefer＠chemie.uni-hamburg.de 07 Aug '18

07 Aug '18

Dear all, I have a problem with my electron density map: if I load the map in chimera, it will only show a subregion of the map and after "fit to model" the model will not be completely covered (see attachment). Any suggestions about how to solve the problem would be much appreciated. Thanks Steffi

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Problem with FIndHBonds
by Nawel Mele 07 Aug '18

07 Aug '18

Dear Chimera Users I am using hbond command to determine hydrogen bonds between a receptor and multiple compounds with different conformations from a docking simulation. I used a cmd script to automatise the process however I am facing and error that I am not sure to understand. I just pasted follow the part of the reply log where the problem appeared. The problem here is that when I load the compound with the different docked conformations separatly it is not always the same conformation taht has this error so I don't know what is the real problem. Many thanks for your help. Nawel *Finding intermodel H-bondsFinding intramodel H-bondsConstraints relaxed by 0.4 angstroms and 20 degreesModels used: #0 Representative_confo_site_active_minimum_distance_state001.pdb #1 DB08734_1|LigPrep_output_named|sdf|8330|dock5H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):#0 LYS 73.A NZ #1 UNK 1 O1 no hydrogen 2.924 N/A#0 ASN 76.A ND2 #1 UNK 1 N4 no hydrogen 2.398 N/A2 hydrogen bonds foundDB08734_1|LigPrep_output_named|sdf|8330|dock6 openeddonor: #0 ASN 76.A ND2 acceptor: #1 UNK 1 N4Traceback (most recent call last): File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/chimeraInit.py", line 683, in init chimera.openModels.open(a, prefixableType=1) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/chimera/__init__.py", line 1919, in open models = func(filename, *args, **kw) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/Midas/ChimeraExtension.py", line 35, in func processCommandFile(cmdFile) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/Midas/midas_text.py", line 108, in processCommandFile _processFile(f, emulateRead, filename) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/Midas/midas_text.py", line 143, in _processFile if makeCommand(line): File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/Midas/midas_text.py", line 69, in makeCommand f(c, args) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/FindHBond/ChimeraExtension.py", line 33, in cmdHBonds specInfo=[("spec", "models", "molecules")]) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/Midas/midas_text.py", line 451, in doExtensionFunc extFunc(*tuple(processedArgs), **kw) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/FindHBond/base.py", line 940, in createHBonds interSubmodel=interSubmodel, cacheDA=cacheDA) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/FindHBond/base.py", line 574, in findHBonds (donorAtom, donorHyds) + args):TypeError: accPhiPsi() takes exactly 8 arguments (9 given)Error while processing chimera_input_step2_bug.cmd:TypeError: accPhiPsi() takes exactly 8 arguments (9 given) File "/sge/packs/binaries_centos/chimera-1.11.2-CentOS6/share/FindHBond/base.py", line 574, in findHBonds (donorAtom, donorHyds) + args):See reply log for Python traceback.* -- Dr Nawel Mele, T: +33 (0) 634443794 (Fr) +44 (0) 7704331840 (UK)

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Re: [Chimera-users] from govinda - How to save coordinates after rotation and translation fitted in cryo em map
by Elaine Meng 05 Aug '18

05 Aug '18

Dear Govinda, Please see the User’s Guide page on saving your data, and the links therein: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/savemodel.html> …including Save PDB <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/savemodel.html#pdb> ...write command <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/write.html> …saving after fitting <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/savemodel.html#afterfitting> It is recommended to send questions to chimera-users(a)cgl.ucsf.edu (CC’d here). You can also use Chimera menu: Help… Search Documentation. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On Aug 4, 2018, at 11:22 AM, Govindasamy, Lakshmanan <lgovin(a)pennmedicine.upenn.edu> wrote: > > Dear Dr.Meng, > > How to save the coordinates in chimera after fitting into cryo em map. > i am having difficulty in save the coordinates > Please educate me how to save coordinates. > > thanks > govinda

1 0

question
by 许东 04 Aug '18

04 Aug '18

Dear editors: thank you for your excellent work. I had a problem. After i built my protein model, it was shown in software as:but when i tried to save the result, the output was displayed as so could you tell me how to solve this problem? look forward to your reply, thank you

2 2

Error from running headless Chimera
by Zhe Wang 03 Aug '18

03 Aug '18

Hi, I am trying to using headless Chimera on RedHat linux server 7.3 to produce some images. But I end up with a segmentation fault. Does anyone have an idea how it comes to this? The headless chimera is from https://www.cgl.ucsf.edu/chimera/download.html (64-bit daily build). The test code was taken without changes from https://www.cgl.ucsf.edu/chimera/docs/ProgrammersGuide/basicPrimer.html. Any ideas will be appreciated. Best, Zhe PS: OSMesa 11.2.2 has been installed. Executing chimera_surface.py... Processing 6c7m.pdb Opening 6c7m.pdb... #0, chain A: kemp eliminase KE07 6c7m.pdb opened Center of rotation: 0.867528 -1.77985 11.157 /software/chimera_headless/bin/mscalc 1.400000 2.000000 1 MSMSLIB 1.3 started on ebi-cli-002.ebi.ac.uk Copyright M.F. Sanner (March 2000) Compilation flags Surface 6c7m.pdb, category main, probe radius 1.4, vertex density 2 12 connected surface components Total solvent excluded surface area = 10612 component areas = 10035.4, 126.971, 97.9893, 90.9594, 38.157, 36.4953, 34.1487, 33.7557, 32.681, 30.3253, 29.9037, 25.222 Total solvent accessible surface area = 11324.6 component areas = 11265.5, 25.8506, 19.8737, 10.3135, 0.685134, 0.778238, 0.522429, 0.365982, 0.314644, 0.177358, 0.178001, 0.00214196 Surface 6c7m.pdb, category main has 12 components /software/chimera_headless/bin/mscalc 1.400000 10.000000 1 MSMSLIB 1.3 started on ebi-cli-002.ebi.ac.uk Copyright M.F. Sanner (March 2000) Compilation flags RESTART FROM TRI: 1 radius of atom 5 goes from 1.880000 to 1.980000 radius of atom 6 goes from 1.880000 to 1.980000 radius of atom 1569 goes from 1.420000 to 1.520000 Partial mode /software/chimera_headless/bin/mscalc 1.400000 10.000000 0 MSMSLIB 1.3 started on ebi-cli-002.ebi.ac.uk Copyright M.F. Sanner (March 2000) Compilation flags RESTART FROM TRI: 1 radius of atom 5 goes from 1.880000 to 1.980000 radius of atom 6 goes from 1.880000 to 1.980000 radius of atom 1569 goes from 1.420000 to 1.520000 Partial mode Calculation of some surface components failed. A single component of the surface was calculated correctly - the failure occurred for disconnected additional components such as inside bubbles. If the desired surface is already shown, there is no need for concern. However, if it is not shown, see below for possible fixes. Surface calculation frequently fails for large, multi-chain structures. The calculation may be successful if the chains are treated individually, by using the "split" command before generating a surface. If splitting is not desired or the structure is already a single chain, changing molecular surface parameters in the Selection Inspector or (before surface creation) the New Surfaces category of Preferences may allow the calculation to succeed. More details are given at http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfprobs.html Surface 6c7m.pdb, category main, probe radius 1.4, vertex density 10 1 connected surface components Total solvent excluded surface area = 10036.7 Total solvent accessible surface area = 11266.5 Surface 6c7m.pdb, category main has 1 components Rendering high resolution image... Segmentation fault

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Activation buttons (namely "All")
by Eric Pettersen 01 Aug '18

01 Aug '18

Hi all, The activation buttons below the command line have an “All” button that works much the same way as the “activate all” button in the Model Panel works: if you check it on, then all models are activated for motion; if you check it off then the previous activation states are restored. It has been suggested that the behavior could instead be that when checked off all models would be deactivated (making it easier in some cases to go from moving all models to moving just one). I’m trying to find out if any users make strong use of the current behavior of that button and wouldn’t want it changed. Conversely, I wouldn’t mind hearing people who would really like to see the behavior switched. Regardless of the outcome of the discussion, the behavior of the corresponding Model Panel button would remain the same for a couple of reasons: 1) when clicked, the text of the button changes to “restore activities” so there’s less chance of confusion, and 2) there’s a separate “deactivate” button. I will interpret lack of feedback as “sure, go ahead”. :-) —Eric Eric Pettersen UCSF Computer Graphics Lab

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fixed: error saving scene with independent rotation
by Elaine Meng 31 Jul '18

31 Jul '18

Hi Yanhe, The bug you reported a few days ago has been fixed! I just confirmed that with the current daily build of Chimera, you can now save scenes with independent rotation and use them in the Animation tool and in scripts. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Is there any tool to write some calculated attribute into a header format?
by Sergio Garay 31 Jul '18

31 Jul '18

Hi All! I would like to know: Is there any way or tool to write some calculated attribute into a header format? I want to see the same color values obtained for some a calculated attribute projected onto a sequence. I have read in the chimera list the inverse process: exporting a header from a sequence window to be read as an attribute. Thank you in advance. -- *Sergio GarayDr. en Ciencias BiológicasFacultad de Bioquimica y Cs. BiológicasUniversidad Nacional del LitoralSanta Fe - ArgentinaC.C. 242 - Ciudad Universitaria - C.P. S3000ZAAArgentinaPh. +54 (342) 4575-213Fax. +54 (342) 4575-221 *

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Fwd: Inquiry for new/re-registration license key_Arifuzzaman Sarder
by Elaine Meng 31 Jul '18

31 Jul '18

> From: Sarder Arifuzzaman <arifpharmju(a)gmail.com> > Subject: Inquiry for new/re-registration license key_Arifuzzaman Sarder > Date: July 31, 2018 at 9:08:53 AM PDT > To: chimera-announce-owner(a)cgl.ucsf.edu > > Hi > Greetings. > This is Arifuzzamman Sarder. I am an earlier user of chimera software tool. Recently I installed the updated version (v1.13). However, I could not draw any chemical structure by inputting canonical smiles or any other chemical ID in this tool. Even it can not capture any chemical structure from PDB, unlikely it is giving us only protein structure. Could you please let me know how can I revive this tool, so that I can use it for molecular docking and chemical structure as well. > Thank you very much in advance. I am looking forward for your response please. > Sincerely > Arifuzzaman, Sarder > PhD research fellow > Chung-Ang University > Mobile: 010-2654-2606 > E-mail: arifpharmju(a)gmail.com <mailto:arifpharmju@gmail.com> > Web: https://sarderarifuzzaman.wixsite.com/arif <https://sarderarifuzzaman.wixsite.com/arif> HI Arifuzzamman Sarder, (forwarding to the proper address for asking Chimera questions: chimera-users(a)cgl.ucsf.edu ) There is no reason it should not work as before. Chimera does not use a license key. For example, in Chimera 1.13, command: open pubchem:12123 (- or -) open smiles:C1CCNC1 …shows a small molecule in sticks, and command: open 2gbp … shows PDB entry 2GBP; protein ribbons with ligand (glucose) as sticks and nearby sidechains as sticks. If you mean that your Chimera 1.13 is not showing small molecules, or not showing sticks, I only have two ideas: (A) graphics/rendering problem of your computer or (B) New Molecules preferences was set to show only ribbons. To check (B), show Preferences from the Favorites menu, then change to category: New Molecules and check that the settings are what you want, and then click Save. The behavior I described is for the default, “smart initial display” true. If you had it false, and also had “show atoms” false, it would not show atoms when you open a structure. If you feel it is a bug, you can use menu: Help… Report a Bug and describe in detail what you did and what the problem is. However, if it is a graphics problem of your computer, it is not something we can fix. 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: [Chimera-users] Extracting asymmetric unit
by Tom Goddard 31 Jul '18

31 Jul '18

Hi Martin, Fit an atomic model of the asymmetric unit then use volume zone (Volume Viewer menu entry Feature / Zone) then save the map (Volume Viewer / File / Same Map As…). See the maskZone option description in the volume save command for details https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/volume.html#output <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/volume.html#output> Tom > On Jul 31, 2018, at 7:00 AM, Martin Moncrieffe <mcm35(a)cam.ac.uk> wrote: > > Hi Tom, > > A quick question. I have a helical reconstruction (EM) and would like to extract the density for the asymmetric unit from the map. How does one do this? > > Best. > > __martin > >

1 0

Surface vertex density
by Tom Goddard 31 Jul '18

31 Jul '18

For a density map you can control the number of surface triangles and vertices by choosing the subsampling “step” size in the Volume Viewer dialog. Step 2 will use every other grid point along x,y,z axes and result in a coarser mesh. For molecular surfaces computed from atoms, change the vertex density as described here http://plato.cgl.ucsf.edu/pipermail/chimera-users/2011-January/005889.html <http://plato.cgl.ucsf.edu/pipermail/chimera-users/2011-January/005889.html> Tom > On Jul 31, 2018, at 5:53 AM, ⁨עמיחי הולצר⁩ wrote: > > And another question - there is "Surface and Mesh options" under the "Features" tab, so one can control the smoothing of the surface, thickness, etc. How can I control the number of nodes of the surface? I mean, I want the mesh not to be so dense. Is it possible? > > Thanks again! > > 2018-07-31 13:38 GMT+03:00 עמיחי הולצר : > When I save it as OBJ file, how can I watch it in chimera again as a molecule with "atoms" and "bonds" (like CONECT line in pdb file)? > I see that OBJ file look like a xml file, and contains coordinates and edges, but does it reflect the mesh? > > Thanks, > Amichai > > 2018-07-30 19:37 GMT+03:00 Tom Goddard : > Hi Amichai, > > Chimera computes density map isosurfaces using the marching cubes algorithm. It can be saved in various file formats for example OBJ, others are described with the export command > > https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/export.html <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/export.html> > > Tom > > >> On Jul 29, 2018, at 3:06 AM, ⁨עמיחי הולצר⁩wrote: >> >> Hi Chimera support, >> >> I have 2 questions: >> >> 1. How does Chimera calculate the mesh from the density map? >> >> 2. How can I save the mesh as a file? >> >> Thanks a lot, >> Amichai Holzer >> Huji >> _______________________________________________ >> Chimera-dev mailing list >> Chimera-dev(a)cgl.ucsf.edu <mailto:Chimera-dev@cgl.ucsf.edu> >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev <http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev> > >

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Re: [Chimera-users] [chimera-dev] Save density map as a mesh
by Tom Goddard 31 Jul '18

31 Jul '18

If you want to save atoms, bonds and surfaces and load them into Chimera later, then save a session, menu File / Save Session As…. Tom > On Jul 31, 2018, at 3:38 AM, ⁨עמיחי הולצר⁩ <⁨amiholz(a)gmail.xn--com-yx0a> wrote: > > When I save it as OBJ file, how can I watch it in chimera again as a molecule with "atoms" and "bonds" (like CONECT line in pdb file)? > I see that OBJ file look like a xml file, and contains coordinates and edges, but does it reflect the mesh? > > Thanks, > Amichai > > 2018-07-30 19:37 GMT+03:00 Tom Goddard <goddard(a)sonic.net <mailto:goddard@sonic.net>>: > Hi Amichai, > > Chimera computes density map isosurfaces using the marching cubes algorithm. It can be saved in various file formats for example OBJ, others are described with the export command > > https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/export.html <https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/export.html> > > Tom > > >> On Jul 29, 2018, at 3:06 AM, ⁨עמיחי הולצר⁩ <⁨amiholz(a)gmail.com <mailto:amiholz@gmail.com>⁩> wrote: >> >> Hi Chimera support, >> >> I have 2 questions: >> >> 1. How does Chimera calculate the mesh from the density map? >> >> 2. How can I save the mesh as a file? >> >> Thanks a lot, >> Amichai Holzer >> Huji >> _______________________________________________ >> Chimera-dev mailing list >> Chimera-dev(a)cgl.ucsf.edu <mailto:Chimera-dev@cgl.ucsf.edu> >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev <http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev> > >

1 0

display floating XYZ axes
by Pranav Shah 26 Jul '18

26 Jul '18

Dear Chimera Users and Devs, Is there a possibility to display the XYZ axes *a la* coot in chimera, so that one can keep a track of the direction of the views in the window? Cheers, Pranav -- Pranav Shah Postdoctoral Research Fellow. Hogle Lab Harvard Medical School 240 Longwood Avenue Boston, MA 02115 (617) 432-4360 (fax) (617) 432-3839 (lab)

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(no subject)
by Yanhe Zhao 26 Jul '18

26 Jul '18

Hi, This is Yanhe. I want to make movies of side-by side rotaing structures, I set "center of rotation method" to "independent", when I try to save the scenes, chimera give error report as attached file shown. what should I do now? I really appreciate it if you can do me the favor. Best, Yanhe

2 2

Removing structure segment and connecting the edges with dashed line
by Ahmad Khalifa 26 Jul '18

26 Jul '18

Hello, Selecting a segment of a structure and deleting it does remove that segment, but the ends are not connected. How to do the same and make the edges connected with a dashed line? Best regards.

2 2

Problem with minimizing structure
by Renee Arias 26 Jul '18

26 Jul '18

Hello all, I am having a problem with the minimizing structure function in Chimera. I am just trying to change a single residue on a very small protein (88 residues), but I keep getting the error: No MMTK name for atom "H1" in standard residue "GLN". Previous message boards seem to just point to bug fixes in Chimera, but I am running the newest version available for Windows 10. I would appreciate any help! Thanks so much, Renee

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Click-and-drag selection still not working for chimera in Mac OSX....any plans for improvement
by Carmen Bayly 26 Jul '18

26 Jul '18

Hello Chimera users, I'm working with Chimera on an OSX 10.12.2 (intel core processor). I noticed that the click-and-drag selection function doesn't work, and saw a bug report from 2015 explaining it was because of the intel processor. However, it's 2018 now - does anyone know any fixes besides the wire display style? Thanks, Carmen

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action of labels
by Yanhe Zhao 25 Jul '18

25 Jul '18

To whom may concern, This is Yanhe Zhao, from ut southwestern medical center. After I add the 2D labels, i know how to move them, but could I rotate them? I really appreciate if someone can do me the favor. Best, Yanhe

2 2

Aligning structure based on a specific secondary structure
by Ahmad Khalifa 25 Jul '18

25 Jul '18

Hello, All the options I see in Matchmaker is based on aligning whole chains. Is it possible to align structures based on a specific secondary structure, like a specific alpha helix for example? How to do so? Thanks in advance.

2 1

How to place two identical proteins "near" each other
by Marla DeKlotz 24 Jul '18

24 Jul '18

I am trying to prepare a pdb to use in Rosetta docking. I need to place two copies of the same protein "near" each other, in roughly the alignment they should have after they dock together. Chimera seems to always overlay the two copies and I can't figure out a way to separate them and move/rotate each one independently. I don't want a tile view, I need them to have a real relationship in space so Rosetta knows where to "aim" its docking protocol. Thanks, Marla

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Including halogen atoms in findHBond tool?
by Nawel Mele 23 Jul '18

23 Jul '18

Dear Chimera users, I am looking for hydrogen bonds between a receptor and an ensemble of docked ligands with different structures including halogen atoms. I would like to know if there is a way to include halogen atoms in the hydrogen bond (findHBond) facility ? Best regards, Nawel -- Dr Nawel Mele, T: +33 (0) 634443794 (Fr) +44 (0) 7704331840 (UK)

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Question about disulfide bonds and energy minimization
by Steven Douglas Aird 23 Jul '18

23 Jul '18

Dear Elaine, For the first time in about three years, I need to do a little more modeling. We sequenced an NADase and I used Galaxy to create a model using a known CD38 structure as a template (attached). Chimera displayed everything, but the disulfide bonds, of course. So I entered the specifications for those manually into the PDB file (attached). Two of the disulfides displayed properly, but four appear as thin dashed lines. At least one, at the C-terminus is clearly way too long. I tried to do an energy minimization, but while Chimera executed the steps, nothing in the structure moved. It used to be that one could watch the structure flex as it assumed the most energetically favorable conformation, but not this time, yet some of the disulfide bond lengths are clearly wrong. I also tried to use the set length command, in the forms: set length 2.05 / Set Length [2.05] but Chimera does not like either of these commands. If the manual included examples of the command format for each command, that would be really useful, because it is not clear where the syntax problem lies. As always, thanks for your help! Sincerely yours, Steve Steven D. Aird Technical Editor Faculty Affairs Office Okinawa Institute of Science and Technology Graduate University 1919-1 Tancha, Onna-son Kunigami-gun, Okinawa-ken Japan 904-0495 Phone: 098-982-3584 Cell: 080-4154-9504 Email: steven.aird(a)oist.jp<mailto:steven.aird@oist.jp>

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Morph Conformations tool doesn't produce a model with ribbons + *atoms*.
by Alex Nazlidis 22 Jul '18

22 Jul '18

Hello, I am trying to use morph conformation tool to produce a morph in a ribbon + atoms representation. While my 2 models are represented exactly as I want, when I create the morph the atoms diasappear and I'm left with the ribbon representation. Is there a way to create what I want? Regards, Alex

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Truncating fitted structures using a map mask
by Ahmad Khalifa 20 Jul '18

20 Jul '18

Hello, I have a tubulin lattice (sheet) fitted into a microtubule map. I want to generate a structure that has only one dimer, surrounded by only fragments from the other dimers on the top, bottom and sides. Is there a way to do that in chimera? Regards.

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Problems with V1.13
by Stefan Kunert 20 Jul '18

20 Jul '18

2 1

desinstallation
by Isabelle Fourré 18 Jul '18

18 Jul '18

Dear Chimera users, How to desinstall correctly Chimera? I forgot to install it as "root" so the executable file has not been copied in my /usr/local/bin directory, and I would like to restart all the process. I did not find any README file... Thanks a lot -- Isabelle FOURRÉ Maître de conférences (Assistant professor) Laboratoire de Chimie Théorique Sorbonne Université (campus Pierre et Marie Curie) 4 place Jussieu | Tour 12-13 4e étage Boite courrier 137 | Pièce 418 75252 PARIS Cedex 05 Tél : 01 44 27 96 59 --

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Movie question
by Yanhe Zhao 17 Jul '18

17 Jul '18

To whom may concern, This is Yanhe Zhao, from ut southwestern medical center. I am making a movie with Chimera, i know how to make it by saving different positions. Now I add 2d label in special position and make it again, no label in movie. Do we have way to copuling the position with our label or another different way? e.g. by saving scenes? The final movie version should have labels fade in and out at different time point. I really appreciate if someone can do me the favor. Best, Yanhe

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Include position from multiple frames in one image
by David Sáez 16 Jul '18

16 Jul '18

Hi, I have a molecular dynamics simulation created using Amber, and I visualize the result in Chimera using MD Movie. I would like to show the wandering of a small molecule inside the active site, but in just one picture. Is it possible to include all the positions sampled by some selected atoms in the exported image? Thanks for your help.

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turning kdssp off
by Mateusz Sikora 16 Jul '18

16 Jul '18

Dear Chimera users, is there any way to turn the secondary structure assignment (kdssp) off? I am transforming a set of coordinates from a MD trajectory into electron density. I collapsed many frames of the trajectory into a single file, meaning there are many unphysical overlaps (I only care about the density). Problem is, that the PDB file I am opening is rather large (couple of millions of atoms) and kdssp gets absolutely stuck on it. I would appreciate some help. Best regards, Matt

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MD movie error
by ChuHui Fu 16 Jul '18

16 Jul '18

Hi all, When I was trying to use MD Movie option on the attached pdb trajectory file, chimera kept telling me that there were missing residues. "Chimera Error Residue 3864.het not in first model on line 126754 of /homes/cfu/model1_sep_475.B_md_traj_system.pdb" But I checked that the number of atoms in each one of the pdb files and there didn't seem to be any missing. Then I separated the trajectory files and use vimdiff to compare the models pairwise, but doesn't seem like there are different residues, (unless I missed them). Can anyone suggest what I might have done wrong? model1_sep_475.B_md_traj_system.pdb <https://drive.google.com/a/haverford.edu/file/d/1w82K6a2FfLDzphcn6Jj2VwCjok…> Thanks!! -- ChuHui Fu B.S.Candidate in Chemistry Haverford College, Class of 2019 cfu(a)haverford.edu

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Coordset and reset bug
by Cristina Paulino 13 Jul '18

13 Jul '18

Dear Chimera team, I just stumbled on a bug that wasn’t present before (not sure from which version on). Chimera gets stuck if you try to make a movie were a specific set of frames of a morph is recalled and at the same time the camera position is reset to save position. Here the specific example that doesn’t work anymore, but did initially: coordset #3 1,61,1 reset morph2 90 wait 90 Now I had to change, so that both movements happen independent. coordset #3 1,61,1 wait 61 reset morph2 90 wait 90 Any change this bug could be fixed? It is a nice feature to be able to keep the morph going while it moves to another saved-position. Best, Cristina ____________________________________________________________________________________ Dr. Cristina Paulino Assistant Professor at the Department of Structural Biology Groningen Biomolecular Sciences and Biotechnology Institute (GBB) Faculty of Science and Engineering , University of Groningen Nijenborgh 7, 9747 AG Groningen, The Netherlands Room 5171-0054 Phone: +31 50 363 34 02 Email: c.paulino(a)rug.n <mailto:c.paulino@rug.nl>l https://www.rug.nl/research/electron-microscopy <https://www.rug.nl/research/electron-microscopy> http://www.membraneenzymology.com <http://www.membraneenzymology.com/> ____________________________________________________________________________________

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Delete pseudobonds
by Javier Marchena 12 Jul '18

12 Jul '18

Hi, A pseudobond has been automatically created in one of my structures, because of "missing segments". I want to delete the pseudobond in order to create a real covalent bond between those two atoms. But I have problems with deleting the pseudobond, I have not found a way to do it. Could you help me out? Thanks in advance. PS: I send you the molecule in pdb format just for you to see the pseudobond.

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Output chain sequences
by Healey, Joe 11 Jul '18

11 Jul '18

Hi Chimera Team, I've been experiencing issues with the "Align Chains" tools that connect to Clustal and Muscle - I think ostensibly this might be because the servers are no longer available or something. I'm happy to make the alignments myself, but to do this I'd like to try and simply export the sequences of all open models to a fasta file or similar. I know this can be done manually sequence-by-sequence thtrough the GUI. Could you tell me what the python (or chimera syntax) would be to do this if it's possible? I'm envisaging something to the effect of this, but I can't quite get what I need back in terms of the sequence (it returns a `bound object'?): ``` from chimera import openModels all_mods = chimera.openModels.list(modelTypes=[chimera.Molecule]) with open('output.fasta', 'w') as ofh: for mod in all_mods: ofh.write('>%s\n%s' % (mod.name, mod.sequence) ``` Thanks, Joe Healey M.Sc. B.Sc. (Hons) MRSB PhD Student MOAC CDT, Senate House University of Warwick Coventry CV47AL Mob: +44 (0) 7536 042620 | Email: J.R.J.Healey(a)warwick.ac.uk Jointly working in: Waterfield Lab<http://www2.warwick.ac.uk/fac/med/research/tsm/microinfect/staff/waterfield…> (WMS Microbiology and Infection Unit) and the Gibson Lab<http://www2.warwick.ac.uk/fac/sci/chemistry/research/gibson/gibsongroup/> (Warwick Chemistry) Twitter: @JRJHealey<https://twitter.com/JRJHealey> | Website: MOAC Page<http://www2.warwick.ac.uk/fac/sci/moac/people/students/2013/joseph_healey> | ORCID: orcid.org/0000-0002-9569-6738

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Use of sym command
by Lee A.G. 11 Jul '18

11 Jul '18

Hi Elaine I am trying to use the sym command to generate BIOMT-described copies of a protein. As a test I have used 2oli, as in your contribution of 12 Jan 2009. Having loaded 2oli and entered the command sym #0 #0 I get the error message "No symmetric molecule copies". Any help gratefully received Anthony Lee

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3D environment
by Heymann, Bernard (NIH/NIAMS) [E] 11 Jul '18

11 Jul '18

Hi I'm interested in acquiring a PC with capabilities to use ChimeraX for 3D VR visualization of large volumes (2k cube). What is the best configuration (CPU, GPU, VR hardware) for around a $5-10k budget? Bernard

2 1

Clustering algorithm
by David Adrian Saez San Martin 10 Jul '18

10 Jul '18

Hello, I want to use Chimera to generate clusters of a molecular dynamics trajectory. I have been looking for info about the clustering algorithm it uses, but I was not able to find anything. I guess it employs a default technique, does anybody know which one? Regards. David-.

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Problem with netcdf trajectories
by David Sáez 09 Jul '18

09 Jul '18

Hello, I am using UCSF Chimera, candidate version 1.13 LInux64. When I load an MD Movie with prmtop and netcdf files (both created using Amber) the software crashes and gives segmentation fault error. In the trajectory dialog box the netcdf format is not shown as an option. With the previous version, I was able to open those files. Regards.

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Need your Kind help..
by Rajlakshmi Chetty 09 Jul '18

09 Jul '18

Dear Sir/Madam Greetings for the day!! Myself Rajlakshmi Chetty, is Doctoral student in field of Nanomaterials. I am self learning and using chimera since back few days with the help of website tutorials and am stuck with a problem which is described below: I have .pdb file format of docked complex (Hex software) in which their is H bond is missing between ligand and receptor when opened in chimera. I tried Tools>structure depiction>find H bond but in that parameters query when i apply I am getting H bond of the whole complex which I don't want. I want to visualize H bond or any bonding between ligand and receptor. Is their any other way or what parameters change i need to do? I have attached H bond parameters dialog box with this mail. This problem where I am stuck is need for the time for my research work. So your kind help will be a great blessings for me. Your help of gratitude will be highly appreciated. Thanking you and looking forward for your reply!! -- *Kind Regards* *Rajlakshmi Chetty* Doctoral Student School of Chemical Sciences Central University of Gujarat Gandhinagar 382030 India Mobile No :- * +91 9427178591* +91 8780155455 e_mail :- *rajlakshmi(a)cug.ac.in <rajlakshmi(a)cug.ac.in>* [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=sig…> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=sig…> 07/07/18, 12:27:44 PM

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Interactions pairs
by Francesco Pappalardo 05 Jul '18

05 Jul '18

Dear All, We started to use Chimera since few time. I have, maybe, a very easy question. How we can visualise interactions pairs between the ligand and the receptor for which we computed blind docking. For the sake of clarity I attach a figure showing what we wish to get. Thank you. Francesco Pappalardo

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(no subject)
by Eslam Nofal 04 Jul '18

04 Jul '18

Hello Thanks a lot for your effort please help me to know how can I determine My Model for a certain mutated gene (like smn protein for normal sequences,type I,II,III,and IV Spinal muscular atrophy) How can I know the protein model for different seq is functional or non functional? I made models for different affected cases of SMA with A suitable template for pdb and Recorded The Qmean and GMQE number for each model with but till now I can not be able to determine this sequence produce good functional protein or not especially with gene have Frame shift mutation which produce new protein and also have a lot of stop codon in the sequence I hope you understand the meaning of my Question ? and hope to guide me to suitable tool or method Thanks

2 1

What is exactly matchDist?
by Murpholino Peligro 04 Jul '18

04 Jul '18

Got 8 x-ray structures. Load them into Chimera and did Structure Comparison -> MatchMaker (with multiple sequence alignment). In the alignment I choose Structure-> Asses Match and it creates a residue attribute named matchDist. I guess is the Distance in angstroms for every alpha carbon in my ith structure (where i=1, 2, 3, ...7) to every matching alpha carbon in my reference structure? Thanks

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Horrible FPS Drop after Operation Chimera Update
by Bellamy Baron 04 Jul '18

04 Jul '18

Any of you got this problem? I had a Horrible FPS Drop after Operation Chimera Update. Thanks in advance for your assistance -------------------------------------------------------------------------------------------------------- Bellamy Specialist - iWYZE https://www.iwyze.co.za/products/car-insurance

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Please unbundle libRMF
by Yuri 02 Jul '18

02 Jul '18

Chimera installs lib/libRMF.so, and UCSF IMP also installs lib/libRMF.so, so that they can't be used together, despite the claim that "IMP can also be used from the Chimera <http://www.cgl.ucsf.edu/chimera/> molecular modeling system" (see https://integrativemodeling.org/) Please unbundle libRMF (https://github.com/salilab/rmf) and use an external package for it. Also imagine if some other software used libRMF too, how can they all be installed together? Bundling is a mess. Please never bundle software packages because this only causes problems down the road. I also asked IMP to unbundle libRMF.so: https://github.com/salilab/imp/issues/1005 Thanks, Yuri

2 1

Chimera application questions
by Yanhe Zhao 02 Jul '18

02 Jul '18

To whom may concern, This is Yanhe Zhao from UT Southwestern Medical Center. I have to question when use Chimera as below, hopefully someone could do me a favor to answer it. 1, my crystal structure have four copies in one Asymmetrical structural unit. When I try to combine two of them by selection and combine command, always combine all of them. I pretty sure that I only select two of them; 2, I got one PDB from SASDB, how can I show it as a density map like CryoEM? When I open, it's shown as lines-like map so as to which couldn't be used for docking. I really appreciate it if someone could do me this favor. Thanks a lot. Best, Yanhe

2 2

Chimera Through VirtualGL
by Logan Sweezy 28 Jun '18

28 Jun '18

Hello! I have been trying to get Chimera working through ssh, where the Chimera installation is located on a Red Hat based cluster, but the user is using a MacOS machine to access the cluster. Looking through the archives of the mailing list, I found a suggestion to use VirtualGL to run Chimera through ssh. VirtualGL seems to be running as intended, but isn't working entirely correctly with Chimera (it runs glxgears and other applications fine). It gets farther in start up than without VirtualGL, but crashes on the Initializing OpenGL step around 80% of the time. I have traced the point of failure to reside within a call to the makeGraphicsWindow function within the tkgui.py file. Specifically, it fails at the line within the makeGraphicsWindow function: graphics = Togl.Togl(parent, **kw) which is found somewhere around line 2690 within the try / except portion which is itself nested in the while 1 loop. I can't determine why exactly it is failing here, and trying to trace the problem to a specific line within the instantiation of the Togl object proved fruitless. I was wondering if anyone would be able to shed some light on what could be causing this issue, or know how to fix it? Alternatively, if anyone knows of another good solution for using Chimera through ssh on a Mac machine, that information would be greatly appreciated. Thanks for taking the time to read my inquiry! Best, Logan Sweezy Scientific Systems Admin Rockefeller University

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adding measurement to Angles/Torsions via command line
by Ryan Pavlovicz 28 Jun '18

28 Jun '18

Hi, Is there a way to add a torsion measurement to the Angles/Torsions table via command line so that i can create a .com file to more easily analyze multiple measurements upon opening my session? The best workaround I can think of is to just use the 'angle' command followed by 'start Reply Log'. Thanks, ryan

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Re: [Chimera-users] Display errors
by Elaine Meng 28 Jun '18

28 Jun '18

Hi Ahmad, To summarize for the others: this is not a display error but missing secondary structure information. The reason is that the multiple-model single-PDB format is technically only for multiple coordinate sets of the same set of atoms (like an NMR ensemble), and there is only one set of helix/strand information at the top of the file that is used for each of the models. Chimera includes only the information from the first model when writing the file. In your case, although the two models look like copies of each other, they actually have some different chain IDs. In the new single file, your second model is mostly lacking this information. As I mentioned before, you can simply calculate helix and strand after opening the file: ksdssp However (and you might not care about this anyway), the assignments might be slightly different than in the original files. If you want to keep exactly the original secondary structure assignments , the better way to make a single PDB file is to combine the two models into one model before saving. You can combine models using the Model Panel (open from Favorites menu): choose both models on the left, then click “copy/combine” on the right, or with the “combine” command, for example: combine #0,1 model #2 close true and then save only the new combined model (#2) to a PDB file. I hope this helps, Elaine > On Jun 28, 2018, at 11:01 AM, Ahmad Khalifa <underoath006(a)gmail.com> wrote: > > Thanks a lot Elaine. I would appreciate you taking a look at my structures. Please find it in the attachments. > > Kind regards. > > On Thu, Jun 28, 2018 at 12:51 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > Hi Ahmad, > I do not have this problem when I just open two structures and save them as a single PDB. When I reopen the saved PDB it shows all the secondary structure of both structures. > > When you save make sure you are saving all of the atoms (do not use options “Save displayed atoms only” or “Save selected atoms only”). Other than that, I don’t have any idea what happened with your file, without seeing that file. You could send (attach) it to e-mail. You could send to just me if you don’t want to put it on the list. > Regards, > Elaine > > > > On Jun 27, 2018, at 5:30 PM, Ahmad Khalifa <underoath006(a)gmail.com> wrote: > > > > I open the structures in the first image, which have the secondary structures displayed correctly. I click file save pdb as single file.That's the process I follow to save the file. How can I fix it? > > > > On Wed, Jun 27, 2018 at 4:54 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > > Hi Ahmad, > > I don’t what process you used to save the structures in a single file, so I don’t know what went wrong. All I can tell from your images is that in the bottom image, some of the copies do not have secondary structure assignments, and that is why they show up as thin “coil” ribbon instead of the wider helix and strand ribbon. It might be that something is wrong about the format of your single file, or that some of the backbone atoms are missing. If you don’t think there are missing backbone atoms, you could try command “ksdssp” to reassign helix and strand, but the assignments probably won’t be exactly the same as from the original PDB file. > > <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/midas/ksdssp.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 Jun 27, 2018, at 8:24 AM, Ahmad Abdelzaher <underoath006(a)gmail.com> wrote: > > > > > > Hello, > > > > > > After saving the two side by side structures in a single file, I get the weird display errors in the picture shown below. How can I fix that? > > > > > > Regards. > > > <before_saving.png><after_Saving.png> > > > > > <A9_padded.pdb><A10_padded.pdb>

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Display errors
by Ahmad Abdelzaher 28 Jun '18

28 Jun '18

Hello, After saving the two side by side structures in a single file, I get the weird display errors in the picture shown below. How can I fix that? Regards.

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(no subject)
by Ahir Pushpanath 27 Jun '18

27 Jun '18

Dear Chimera Team/Users, I wanted to write a python script within chimera that aims to essentially print out a contact map of a selected chunk of residues on an open structure. However, before doing so, I wondered if there is any programmatic way to generate the rotamer library at every position (i.e when you open up the rotamer tool, you get an option of 5-6 conformations you can pick for a residue), I wanted to generate that for every residue in the protein programmatically (and save every rotamer possibility) (as an altlocation?) in the crystal structure. Only after that do I want to calculate the contact map, in essence, I am trying to be as expansive as possible for each residue's "possible" contacts with any other, taking into account the full rotamer ensemble. Any tips on how to manage this programmatically? -- Dr. Ahir Pushpanath* PhD.* Senior Biologist, Johnson Matthey.

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Chimera bug report submission
by Bharat Reddy 27 Jun '18

27 Jun '18

Is it possible to view more than three volumes in the volume viewer window? Whenever I open more than three, the least recent density contouring disappears. I can always go to the data tool bar and select it, but it gets teadious when you are juggling 4+ volumes classes and trying to observe the difference between them. Cheers, BR File attachment: volume_viewer.png

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