- Chimera-users - RBVI Mailing Lists

chimera python shell
by Ondrej Marsalek 31 Oct '07

31 Oct '07

hi, i wanted to ask whether there are any plans to change the idle python shell in chimera for something else. i would be interested in something with completion and editable history, ideally ipython (http://ipython.scipy.org/moin/) i tried to add ipython to the python embedded in chimera but did not succeed. i will be grateful for any information or personal experience with this. regards, ondrej marsalek

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Chimera AddH questions
by Eric Pettersen 31 Oct '07

31 Oct '07

On Oct 31, 2007, at 8:41 AM, chimera-bugs(a)cgl.ucsf.edu wrote: > The following bug report has been submitted: > Submitter Name: Vinh > Submitter Email: vdiep > Platform: windows > Chimera Version: 1 > Description > Hello, I would like to ask you some questions concern about addh > command. > > 1. I had an molecule which has 2-residues and one of them has an > termini -CO. This molecule is in fact was cut from a bigger > molecule and the original C have an bond with one H atom. Now Can I > by using addh command, recover the original configuration? I mean > there is only one Hydrogen added to this Carbon. Since when I did > it, chimera gave the an extra Oxigen and not an Hydrogen. When Chimera looks at a peptide chain with an incomplete C terminus, it tries to deduce (by looking at SEQRES records) whether that residue is really the C terminus or is instead simply the last residue in a chain that is partially missing. I'm guessing that your structure file didn't have any SEQRES records, so Chimera guessed that the ending amino acid was really the C terminus and therefore made the C-O moiety into a carboxylate. If all you want to do is add a single hydrogen to that carbon, you should use the Build Structure tool to do that. Here's how: control-double click on the carbon choose "Modify Atom" from the menu that pops up In the Build Structure dialog that comes up, change the "Geometry" to "planar" and the "Name" back to "C" click on the "Change" button -- your hydrogen will be added > I try to add the hydrogen for example: > first : addh > then : addh spec :2.A@C > but both of them give me the same answer and on top of that it adds > one more H on the other nearby Nitrogen. The smallest thing addh can add hydrogens to is an entire model. If you specify something smaller, the entire model still gets protonated. This limitation is mentioned in the addh documentation. --Eric Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu

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Re: [Chimera-users] Selector Construction Panel
by Eric Pettersen 30 Oct '07

30 Oct '07

Hi Virginia, The Selector Construction panel could probably stand some interface improvements for sure. "Existing Selection" has nothing to do with what's selected in the Chimera window as you construct the selector. "Existing Selection" grabs whatever is selected in the Chimera window when the selector is used (either by choosing the selector from Chimera's Select menu, of invoking it from the Select region of the construction panel) -- so it can be a different selection every time it is used. Anyway, you can ignore that because it doesn't really help you with your problem. There is no easy way to select all lysines within 8 angstroms of another lysine in Chimera, so you were on the right track with trying to construct a selector, but it requires actually putting some custom Python code in your selector since you need to loop over lysine residues individually in order to get what you want. So open the Selector Construction panel, pick "Show workbench selector contents" in the Panels menu, and paste in: from chimera import specifier sel.merge(selection.REPLACE, specifier.evalSpec(":LYS")) nearRes = [] sel2 = selection.ItemizedSelection() for r in sel.residues(): sel2.clear() sel2.add(r) sel2.merge(selection.REPLACE, specifier.zone(sel2, specifier.ATOM, None, 8.0, models)) selRes = [sr for sr in sel2.residues() if sr.type == "LYS"] selRes.remove(r) nearRes.extend(selRes) sel.clear() sel.add(nearRes) Since the remailer for this list may break long lines, I've also attached the above as a file. If you are using the X11 version of Chimera for the Mac, pasting in the text is tricky -- if you're using that let me know and I can send instructions about how to get the pasting to work. --Eric On Oct 30, 2007, at 10:50 AM, Virginia Pett wrote: > Eric, > Yes, my ultimate goal is more complicated than the examples that I > gave. I would like to find all the Lys residues in the structure > that are less than 8 Å apart from each other. After several hours > of frustration with the Selector Construction Panel, I decided to > try a simpler question in order to test whether I was using the > Workbench correctly and to test whether any information was being > saved. > > I may not have understood your reply correctly. Here is what I > tried just now. I selected all atoms NZ (@NZ). THEN I invoked the > Selector Construction Panel. (In my previous experiments, the > Construction Panel had been invoked before I made the selection in > the main window.) Then I proceeded as before, in the Selector > Construction Panel: Workbench, Load from current. The Status panel > shows workbench content: Existing Selection. Then Workbench, > Save, as All NZ atoms, for example. However, as before, when I go > back to the main window, Select, Clear Selection and then Select > All NZ atoms, there is nothing selected. > > Virginia > > > > > On 10/25/07 7:56 PM, "Eric Pettersen" <pett(a)cgl.ucsf.edu> wrote: > >> Hi Virginia, >> Perhaps you could describe what your ultimate goal here is -- >> there may be an easier way to achieve it than by constructing a >> custom selector. >> But in regards to your problem, for the purposes of selector >> construction the "Existing Selection" isn't what is selected at >> that instant -- it's what's selected at the time the selector is >> invoked from Chimera's Select menu. This allows you to build >> selectors that intersect the peptide backbone with the current >> selection for example. >> If you want to make a selector that simply holds what's currently >> selected, use the Name Selection... entry in Chimera's Select >> menu. That creates a selector under Named Selections in the >> Select menu, and will also be remembered in saved sessions. >> >> --Eric >> >> >> Eric Pettersen >> >> >> UCSF Computer Graphics Lab >> >> >> pett(a)cgl.ucsfedu >> >> >> http://www.cgl.ucsf.edu >> >> >> >> On Oct 25, 2007, at 2:22 PM, Virginia Pett wrote: >> >>> Hello, >>> There is a difficulty with the Selector Construction Panel. I >>> make a selection in the main window, such as chain A or atom >>> @NZ. The Inspect Selection panel shows that I have made a >>> selection. Then in the Selector Construction Panel: Workbench, >>> Load from current. The Status panel shows workbench content: >>> Existing Selection. Then Workbench, Save, as chain A, for >>> example. However, when I go back to the main window, Select, >>> Clear Selection and then Select, chain A, there is nothing selected. >>> >>> I downloaded the latest version of Chimera for Mac OS X a few >>> days ago (chimera-1.2422-osx_x11.dmg). I’m running it on a >>> PowerBook G4 with Mac OS X (10.4.10). >>> Virginia >>> _____________________________________________________ >>> >>> Virginia B. Pett >>> Professor of Chemistry >>> Department of Chemistry, The College of Wooster >>> 943 College Mall, Wooster, OH 44691 >>> Telephone: 330-263-2114 >>> Fax: 330-263-2386 >>> >>> >>> _______________________________________________ >>> Chimera-users mailing list >>> Chimera-users(a)cgl.ucsf.edu >>> http://wwwcgl.ucsf.edu/mailman/listinfo/chimera-users >>> >> >> > > > _____________________________________________________ > > Virginia B. Pett > Professor of Chemistry > Department of Chemistry, The College of Wooster > 943 College Mall, Wooster, OH 44691 > Telephone: 330-263-2114 > Fax: 330-263-2386 >

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request regarding atomspec balloon
by Jean Didier Pie Marechal 26 Oct '07

26 Oct '07

Hi Everyone, long time no...written... I observed that the "show atomspec balloon" does appear when I point an atom with the cursor. I have the preferences well set but I can't have it working. I use the last build (25 october) and I work on windows XP. Cheers, JD Dr. Jean-Didier Maréchal Professor Lector Unitat de Química Física Departament de Química Universitat Autònoma de Barcelona Edifici C.n. 08193 Cerdanyola (Barcelona) Tel: +34.935814936 e-mail: JeanDidier.Marechal(a)uab.es

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Cartoon: Helix appearance
by kroneml＠hotmail.de 26 Oct '07

26 Oct '07

Hello, I observed that Chimera (like almost all other protein viewers) aligns the ribbon of a helix in a way that the ribbon is parallel in every twist (the ribbon virtually forms a cylinder). My question is: is this correct, strictly speaking? I thought that the ribbon should lie in the plane defined by two successive C-alpha atoms and the associated O atom? (Mike Carson defines it that way in his "Ribbons", following the instructions of Richardson's "The anatomy and taxonomy of protein structure"). If you draw it that way, the ribbon forming the helix will tilt slightly outwards. Is the alignment of the helix ribbon in Chimera done simply because it looks better this way or is there another reason? I did some research on this topic via google and even asked a certified biologist (scientific assistant), but the internet had not much to say about it and the biologist only told me that cartoon drawings don't have to be very accurate, since they are only a tool to get a general idea of the protein's structure. Best regards, Michael Krone

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Selector Construction Panel
by Virginia Pett 25 Oct '07

25 Oct '07

Hello, There is a difficulty with the Selector Construction Panel. I make a selection in the main window, such as chain A or atom @NZ. The Inspect Selection panel shows that I have made a selection. Then in the Selector Construction Panel: Workbench, Load from current. The Status panel shows workbench content: Existing Selection. Then Workbench, Save, as chain A, for example. However, when I go back to the main window, Select, Clear Selection and then Select, chain A, there is nothing selected. I downloaded the latest version of Chimera for Mac OS X a few days ago (chimera-1.2422-osx_x11.dmg). I¹m running it on a PowerBook G4 with Mac OS X (10.4.10). Virginia _____________________________________________________ Virginia B. Pett Professor of Chemistry Department of Chemistry, The College of Wooster 943 College Mall, Wooster, OH 44691 Telephone: 330-263-2114 Fax: 330-263-2386

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post minimization energy report?
by Alec Zander 25 Oct '07

25 Oct '07

Hello! New to the software and this list. Looks great! I minimized a structure, and I'm seeing the changes afterwards. However, I also want to see an output file with a detailed energy report on the stability and what terms contributed how much, like at the end of a CHARMM run (which is what I've used almost exclusively till now). Any pointers? Thanks, Alec

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Atom does not have a type
by Francesco Pietra 24 Oct '07

24 Oct '07

Thanks to Eric Pettersen I have fixed problems of long bonds and mis-assignement by prepare_amber.pl (from HIS to HIE, while it is HID). Two types of problems remain because I was either unable to correct or did wrongly. The error log from attempted fixing problems: WARNING: The unperturbed charge of the unit: 24.000000 is not zero. FATAL: Atom .R<GLH 443>.A<HE1 17> does not have a type. FATAL: Atom .R<ASH 402>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 386>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 375>.A<HD1 14> does not have a type. FATAL: Atom .R<GLH 373>.A<HE1 17> does not have a type. FATAL: Atom .R<NSER 334>.A<H 14> does not have a type. FATAL: Atom .R<GLH 332>.A<HE1 17> does not have a type. FATAL: Atom .R<ASH 291>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 275>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 264>.A<HD1 14> does not have a type. FATAL: Atom .R<GLH 262>.A<HE1 17> does not have a type. FATAL: Atom .R<NSER 223>.A<H 14> does not have a type. FATAL: Atom .R<GLH 221>.A<HE1 17> does not have a type. FATAL: Atom .R<ASH 180>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 164>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 153>.A<HD1 14> does not have a type. FATAL: Atom .R<GLH 151>.A<HE1 17> does not have a type. FATAL: Atom .R<GLH 128>.A<HE1 17> does not have a type. FATAL: Atom .R<NSER 112>.A<H 14> does not have a type. FATAL: Atom .R<GLH 110>.A<HE1 17> does not have a type. FATAL: Atom .R<ASH 69>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 53>.A<HD1 14> does not have a type. FATAL: Atom .R<ASH 42>.A<HD1 14> does not have a type. FATAL: Atom .R<GLH 40>.A<HE1 17> does not have a type. FATAL: Atom .R<GLH 17>.A<HE1 17> does not have a type. FATAL: Atom .R<NSER 1>.A<H 14> does not have a type. UNABLE : I don't know how to rename the hydrogen on serine nitrogen. In my protein.pdb, the section around residues 333/334: ATOM 5155 O THR X 333 15.694 -15.150 25.132 0.00 0.00 O TER 5156 THR X 333 ATOM 5157 N SER X 334 -16.176 22.312 10.940 0.00 0.00 N ATOM 5158 H SER X 334 -15.301 22.760 10.966 0.00 0.00 H ATOM 5159 CA SER X 334 -16.224 20.932 11.429 0.00 0.00 C ATOM 5160 HA SER X 334 -17.198 20.770 11.905 0.00 0.00 H ATOM 5161 CB SER X 334 -15.868 19.959 10.306 0.00 0.00 C ATOM 5162 HB2 SER X 334 -15.761 18.918 10.709 0.00 0.00 H ATOM 5163 HB3 SER X 334 -14.903 20.280 9.956 0.00 0.00 H ATOM 5164 OG SER X 334 -16.906 19.973 9.300 0.00 0.00 O ATOM 5165 HG SER X 334 -16.948 20.844 8.983 0.00 0.00 H ATOM 5166 C SER X 334 -15.185 20.856 12.533 0.00 0.00 C ATOM 5167 O SER X 334 -14.212 21.643 12.566 0.00 0.00 O Actually, I only inserted "TER" (where it is now) between residue 333 and 334 to get rid of a long bond between the two; numbering and THR X 333 came out automatically. Also, automatically the pdb file now begins with a series of HELIX. BADLY DONE: to correct for the carboxyl hydrogen being on the wrong oxygen of ASP (renamed ASH) and GLU (renamed GLH), for example, for 443 the section ATOM 6851 CD GLU X 443 -10.347 20.009 21.724 0.00 0.00 ATOM 6852 OE1 GLU X 443 -10.341 20.227 23.079 0.00 0.00 ATOM 6853 OE2 GLU X 443 -10.192 20.919 20.907 0.00 0.00 ATOM 6854 HE1 GLU X 443 -10.239 21.145 23.232 0.00 0.00 was rewritten by exchanging two lines, which automatically were renumbered ATOM 6854 CD GLH X 443 -10.347 20.009 21.724 0.00 0.00 C ATOM 6855 OE1 GLH X 443 -10.341 20.227 23.079 0.00 0.00 O ATOM 6856 OE2 GLH X 443 -10.192 20.919 20.907 0.00 0.00 O ATOM 6857 HE1 GLH X 443 -10.239 21.145 23.232 0.00 0.00 H ATOM 6858 C GLH X 443 -13.205 16.911 22.895 0.00 0.00 C and the issue on prepare_amber.pl was not resolved. It is obvious that I am carrying out such adjustments for the first time. I got the impression that from now on, what I do increases the mess. Must say that with my imperfect pdb I could carry outt all DOCK tutorials, except the amber_score. Thanks francesco pietra __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

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Re: [Chimera-users] Atom does not have a type
by Francesco Pietra 24 Oct '07

24 Oct '07

Elaine: Yes, I need the mol2 file for the scoring grid, though I also wanted what I thought to be a fixed pdb, may be for amber_scoring, or Amber MD. While I'll try to do better on the basis of your observations, I am attaching the log file, should it help the diagnosis. I was quite surprised by the query on total charges, suspecting that it arose from some fault doing from my side. Is it a documentation of the pdb format adopted by Chimera? In an attempt to discover non adherence to the pdb format (if that does not emerge from attached the error log), that would help me. Antechamber found no problems with the ligands, though big and complicated. Thanks francesco ----- Original Message ---- From: Elaine Meng <meng(a)cgl.ucsf.edu> To: Francesco Pietra <chiendarret(a)yahoo.com> Cc: chimera BB <chimera-users(a)cgl.ucsf.edu> Sent: Wednesday, October 24, 2007 6:19:26 PM Subject: Re: [Chimera-users] Atom does not have a type Hi Francesco, I don't know the details of your structure, but here are a few thoughts. There must still be atom name errors or missing atoms, because you are getting nonintegral charges. > > On saving mol2, 1 model(s) had non-integral charge. I loaded this > mol2 file to > Chimera and saved as pdb. - Do not save Mol2 format and then read it in and write out again as PDB if you want PDB format. If you save Mol2 with SYBYL atom names, for example, you will have the wrong names when you change it into PDB format. Maybe that is part of the problem. The reason Dock Prep has the option to save Mol2 is that you may need this format to calculate the scoring grid for DOCK. If you want PDB format, just save PDB format after using Dock Prep (File.... Save PDB). > (I was unable to command the > visualization in Chimera of a particular residue, say THR 444. > Command :THR:444 > returned all THR. - to specify just residue 444, don't say THR... for example display :444 means display residue 444 display :444.x means display residue 444 in chain X only display :thr means display all THR display :thr:444 means display all THR and also residue 444 > (6) Running Dock-Prep (all selected, except "Delete non-complexed > ions"; also > consider H-bonds; residue name HID specified. > A query was presented (in SYBYL naming) that I did not find where > to get help > about; therefore, I accepted the charge settings as it was presented: > > ASH + ALA + ASN +0 > > ASH + ALA + PRO +0 > > ASH + GLY + MET +0 > > GLH + ARG + LEU (w/HE2-1) +1 > > GLH + ARG + LEU (wo/HE2-1) +0 > > GLH + ARG + THR (w/1H-3) (wo/OXT-3) +1 > > GLH + ARG + THR (w/OXT-3) (wo/1H-3) +0 - I don't understand what you mean here by SYBYL naming or these charges. Shouldn't GLH, LEU, and THR always be 0 (except at the termini, as you said) and ARG always be +1? Also, it should not be asking you about the charges for standard residues. There must be some naming or formatting error that causes the program to think these are nonstandard residues. For the residues with nonintegral charges, there should be messages about which atoms are not recognized, or if there are no such messages, they must be missing some of their atoms. Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

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About Chimera subscribe
by Francesco Pietra 22 Oct '07

22 Oct '07

Elaine: While using Chimera (to which I was already subscribed on a personal basis) I was asked to subscribe as 15-days trial had elapsed. I though I had to do to be able to continue using Chimera. Then I received two messages, one to confirm, the other one warning as reported below. This mail simply because I suspect there is a bug in the subscribing service. Regards francesco pietra WARNING MESSAGE: An attempt was made to subscribe your address to the mailing list chimera-users(a)cgl.ucsf.edu. You are already subscribed to this mailing list. Note that the list membership is not public, so it is possible that a bad person was trying to probe the list for its membership. This would be a privacy violation if we let them do this, but we didn't. If you submitted the subscription request and forgot that you were already subscribed to the list, then you can ignore this message. If you suspect that an attempt is being made to covertly discover whether you are a member of this list, and you are worried about your privacy, then feel free to send a message to the list administrator at chimera-users-owner(a)cgl.ucsf.edu. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

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