Re: [COOT] current Spacenavigator support

2009-07-06 Thread Paul Emsley
Murray, Michael (NIH/NIEHS) [F] wrote: Hello all, I am thinking about purchasing a Spacenavigator from 3Dconnexion. I vaguely remember Paul mentioning something about the device in a recent talk but I can't quite remember the context. I was wondering if it was compatible and/or useful with

Re: [COOT] sequence view problem

2009-07-08 Thread Paul Emsley
I saw this myself this morning on my Mac. I don't know what the problem is but I think I can reproduce it. I'll follow this up. Paul. Kay Diederichs wrote: Hi Bernhard, when I do that, the contents of the hollow area of the window changes (but the sequence is still not visible). The

Re: [COOT] sequence view problem

2009-07-08 Thread Paul Emsley
Kay Diederichs wrote: when I do that, the contents of the hollow area of the window changes (but the sequence is still not visible). The changed contents appears to belong to other windows that I sweep across. Thanks, it was a canvas geometry problem when there was only one chain (not

[COOT] nightly pre-release binaries, summary page

2009-07-08 Thread Paul Emsley
Our nightly builds summary page and web server is in a state of disrepair. As a work-around you can still get your binaries here: http://www.ysbl.york.ac.uk/~emsley/software/binaries/nightlies/pre-release/ Paul.

Re: [COOT] nightly pre-release binaries, summary page

2009-07-09 Thread Paul Emsley
Kay Diederichs wrote: Paul Emsley schrieb: As a work-around you can still get your binaries here: http://www.ysbl.york.ac.uk/~emsley/software/binaries/nightlies/pre-release/ If this is the work-around, then which is the real one? Seeing as you ask, the new real one is/will be here

Re: [COOT] Visualising Probe Dots

2009-07-09 Thread Paul Emsley
Alex Theodossis wrote: Is it possible to change the dot density of the Probe output, when running it through Coot? You mean (i) the dot size? No - not yet. (ii) the dots density? Yes, you can fiddle with arguments to *probe-command* in the probe function in

Re: [COOT] Loading monomers (Bug!!)

2009-07-20 Thread Paul Emsley
Frank von Delft wrote: Hi, maybe it's fixed in pre-release, but in our version of coot (v0.5.2): When you load a monomer (e.g. NAP), and coot finds that monomer-NAP.pdb already exists in the working directory, it will simply load that file, rather than generating a new one. This is a

Re: [COOT] Stop real space refine tools with a keystroke?

2009-07-22 Thread Paul Emsley
Francis E Reyes wrote: Is there anyway to do this? Sometimes (err I mean a lot of times) I'm building into a low res map, trying to real space refine or regularize several residues in a stretch and Coot gets stuck (still iterating but not moving the atoms on screen anymore). Can I press escape

Re: [COOT] Syntax of mutate_by_overlap.

2009-07-23 Thread Paul Emsley
Ian Tickle wrote: All - can anyone help me with the syntax of the 'mutate_by_overlap' scripting command. I need to mutate a CYS to a chemically-modified entity that I've called CYD. I made a Refmac dictionary entry for this which I read in it's accepted. I'm using WinCoot so I understand

Re: [COOT] Probe pointer distances using scheme?

2009-07-27 Thread Paul Emsley
Stephen Graham wrote: Hi all, I'd like to add a key binding to toggle the 'Pointer distances' on or off. I have found the scheme command (set-show-pointer-distances istate) which I can use to turn them on/off, but I couldn't find an equivalent (show-pointer-distances) function to get the

Re: [COOT] Coot with stereo LCD on OS X

2009-07-29 Thread Paul Emsley
William G. Scott wrote: The latest PyMOL and Coot both work great in stereo. I would go so far as to say these look as good as they did on my ca. $12K (1999 dollars) SGI R1s with Sony trinatron monitors [...] Wow. That's pretty good. You encourage me to fix the naive stereo rotation.

Re: [COOT] can't edit DNA chi angles

2009-08-04 Thread Paul Emsley
Scott Classen wrote: Hello, I'm using coot 0.6-pre release 2172 via fink after selecting a DNA base to edit and selecting the chi angle that I would like to move I get the following errors when I drag the mouse: Urgh. Me too. Sorry about that (wretched chi-angle code). I suspect 0.5.2

Re: [COOT] Zalman Coot

2009-08-05 Thread Paul Emsley
Coot will only work with Zalman with revision 2134+ Paul. William Scott wrote: I should add that I can only confirm that it works post revision 2134 The latest in fink is 2172. I'll make a new intel stand-alone if that helps. On Aug 5, 2009, at 11:46 AM, Jürgen Bosch wrote: My coot is

Re: [COOT] click on residue get geometry analysis?

2009-08-07 Thread Paul Emsley
Francis E Reyes wrote: Is there a shortcut for this? No. I'm looking for something similar to the analysis you obtain after a real space refine. There is no pre-refinement analysis (i.e. validation). It would be a nice thing. It is on the list (with 3D markup). Paul.

[COOT] Old Coot - an apology

2009-08-11 Thread Paul Emsley
Dear all, The time is almost upon us for the Old Coot timer to go off in the 0.5 series. When we released 0.5 in Sept last year, I thought that 11 months would be comfortably enough to get 0.6 out. But alas no, there is no new version available. I did consider making a fake 0.5.3, and

Re: [COOT] Guile library dependencies in Coot

2009-08-16 Thread Paul Emsley
Teemu Ikonen wrote: Hi, I recently compiled Coot-svn (manually) in Ubuntu and was somewhat annoyed by all the Guile library dependencies which are not available as distribution packages. [snip] Teemu and I corresponded off-list. I will try to move Coot toward using less unconventional

Re: [COOT] ccp4mg

2009-09-07 Thread Paul Emsley
Wu, Zhongren wrote: I am using ccp4mg to get nice graphics for presentations. I have no problems to get movie.gif files for structure rotations. However, when use animation, I ran into a lot problems. I followed the instructions closely and get morph files (pdb format) from the yale.edu

Re: [COOT] buggy coot 0.6-pre-1 r2264 on OS X 10.4.11

2009-09-08 Thread Paul Emsley
Engin Ozkan wrote: Hi everybody, Using the revision 2283 on 10.5, I am seeing this whenever I am closing the application: /sw/bin/coot: line 5: 19785 Segmentation fault /sw/bin/coot-real $@ Yep, coot shuts down with a segmentation fault. I haven't tested most functionality and it

[COOT] call for beta testers [was Re: buggy coot 0.6-pre-1 r2264 on OS X 10.4.11]

2009-09-14 Thread Paul Emsley
On Sep 11, 2009, at 7:36 AM, Benda, Christian wrote: Dear Bill, Thanks for your quick reply! I installed the new revision but it doesn't seem to make a difference (to my problems). I guess you're right and it's because I am still running 10.4 - think it's time to upgrade to 10.6, finally!

Re: [COOT] call for beta testers [was Re: buggy coot 0.6-pre-1 r2264 on OS X 10.4.11]

2009-09-15 Thread Paul Emsley
Miguel Ortiz Lombardia wrote: Dear Paul and Bill, rev 2310 from fink works properly now on mac (intel) os 10.5.8 Thank you a lot for solving this problem so quickly (and heroically)! Some issues, then. When launching coot I get this error: INFO:: loading preferences file

Re: [COOT] secondary structure view

2009-09-22 Thread Paul Emsley
Paul Emsley wrote: Eleanor Dodson wrote: The manual suggests the sequence view will be coloured according to secondary structure, but that doesnt seem to be true for me Thank you - if it is easy to fix, I'll do it shortly. If not, I'll schedule it for 0.6.1. It *was* easy. Rev 2339

Re: [COOT] (transparent) sphere

2009-09-27 Thread Paul Emsley
Bernhard Lohkamp wrote: You currently cannot create a sphere as such (certainly not transparent). But you there is some workarounds: 1.) create a generic object and add a dot (although the dot will be a square esp when larger) along these lines (well, a sphere of dots):

Re: [COOT] coot on 10.6 crashes with refinement

2009-10-14 Thread Paul Emsley
Meghan Miller wrote: Hi, I recently updated my iMac to 10.6. After updating the OS I installed fink, which I used to install and compile coot (version 0.6 pre). However, when I try to do any refinements (i.e. rotamers, mutate and align, etc.) the screen closes and I get the error message

Re: [COOT] Debian AMD64 Coot

2009-10-26 Thread Paul Emsley
Bryan Krantz wrote: Does anyone know of the proper patches to apply to the ia386-libs to allow Coot to run properly on Debian Lenny AMD64? It appears that the 32bit libraries under ia386 have serious flaws and issues. I would advise that you build 64 bit binaries yourself. I develop Coot on

Re: [COOT] Disulfides across a crystallographic symmetry

2009-11-02 Thread Paul Emsley
Mark Nance wrote: Hi Cooters, I have a pair of disulfide bonds which link two monomers in separate asymmetric units. There is a single monomer in the asymmetric unit, and two monomers come together to form disulfides between Cys 26-Cys45, and Cys45-Cys26. For the record, you can't refine

Re: [COOT] How to turn off display of negative contour level?

2009-11-04 Thread Paul Emsley
Ian Tickle wrote: is there an easy way to turn off the display of the negative contour level for a difference map after it has been read in? I found a function 'set_map_is_difference_map()' to effectively turn on the negative level, but I couldn't see one to turn it off, maybe something

Re: [COOT] keyboard shortcut for Rotate/Translate Zone

2009-11-13 Thread Paul Emsley
Ben Eisenbraun wrote: On Fri, Nov 13, 2009 at 10:56:55PM +, Judit Debreczeni wrote: 2009/11/13 Ben Eisenbraun b...@crystal.harvard.edu: I'm trying to add a keyboard shortcut for Rotate/Translate Zone. Try this: (add-key-binding Rotate-Translate Zone r (lambda ()

Re: [COOT] ramachandran fit error

2009-11-18 Thread Paul Emsley
Andreas Förster wrote: I have a structure with three chains in the asymmetric unit. When I select Refine/Improve Ramachandran Plot from Extensions/All Molecule, coot does its thing until it reaches the end of the second chain, then stops with the errors pasted below. ... Any ideas why

Re: [COOT] Non-standard residue

2009-11-18 Thread Paul Emsley
S. Shunmugasundararaj wrote: Is it possible to mutate a residue to a non-standard residue in coot? Yes. Section 5.6.13 of the Coot User Manual. You could have found it by searching for mutating to a non-standard residue Extensions - Modelling - Replace Residue... Paul.

Re: [COOT] How to make a map file readable

2009-11-30 Thread Paul Emsley
pebbleped...@gmail.com wrote: Hi all I am trying to find out if coot can export a map file that in text format. I have created a difference map from two cns maps and want to export it also in cns format (can be read in text eidtor). But till now, I can only save it in xx.map format that in

Re: [COOT] Electron density map for ligand

2009-11-30 Thread Paul Emsley
pebbleped...@gmail.com wrote: Hi all I want to know possible method to get electron density map for ligand only. The material are 2mFo-DFc map downloaded from EDS server and also coordinates from PDB. The electron density map contains protein, water and ligand. I want to build a electron

[COOT] Release 0.6

2009-12-03 Thread Paul Emsley
We are please to announce the release of coot-0.6 Source here: http://www.biop.ox.ac.uk/coot/software/source/releases/coot-0.6.tar.gz Binaries from here: http://www.biop.ox.ac.uk/coot/software/binaries/releases/ Paul. -- Release 0.6 o FEATURE: User-defined clicks [Joel Bard].

[COOT] Coot 0.6, new paper

2009-12-04 Thread Paul Emsley
Dear All, Our new paper has been accepted and is now in press. Please (if you want to cite coot) update your citation. About - About - References I think that this is particularly important for users of WinCoot and Coot on Mac OS X, because the paper includes Bernhard Lohkamp and Bill

Re: [COOT] karmic

2009-12-04 Thread Paul Emsley
Ed Pozharski wrote: In Ubuntu 9.10, coot appears to be fully compatible with compiz when running on Intel graphics card. So there is no need to disable the visual effects anymore. Hoorah! So will we get to see a youtube video of coot running an all molecule script (say), each face of

Re: [COOT] Mask the map

2009-12-07 Thread Paul Emsley
pebbleped...@gmail.com wrote: hi all, I have a question about how does coot mask the electron density map. I have a ccp4 electron density map file with parameters like this: Parameters as read from the map file Origin .. -167 -36 -35 Extent

Re: [COOT] Release 0.6

2009-12-07 Thread Paul Emsley
Maia Cherney wrote: I suggested some time ago to include Go to atom button in the bar beside Display manager, as this is one of the most used buttons. Paul liked the idea, but I don't see it in the new release. For the record, I should reply to this. I did consider this option. I

Re: [COOT] Proxy server setting

2009-12-08 Thread Paul Emsley
Arnaud Basle wrote: Is it possible to tell coot to use a proxy server? No. Well, yes, strictly, but it won't listen. Ask again in a few days though. Paul.

Re: [COOT] Release 0.6

2009-12-09 Thread Paul Emsley
Victor Alves wrote: The thing is I can't find neither a stable 0.6 binary for ubuntu (32 bits) with python AND gtk2, Not all the target platforms built 0.6 correctly. We are investigating. I think that the Ubuntu 32-bits build is a virtual machine in York. It's a bit non-trivial to

Re: [COOT] hydrogen restraints

2009-12-09 Thread Paul Emsley
Sara Zueger wrote: Hi everybody, Hi Sara, as I did not find a final solution to the hydrogen restraints problem (flying or exploding during real space refinement) in any of the mailing lists, I wanted to pick this topic up again. If one adds hydrogens by phenix.ready_set or reduce the

Re: [COOT] Dock sequence

2009-12-15 Thread Paul Emsley
Phil Evans wrote: How does the Extensions-Dock sequence command work? I've got a polyAla model, so I open the dialog, import a sequence file, click the Sequence closest fragment or Sequence all fragments! Then I get in the terminal window something like Sequence: ??QKDIGVKPEFSFN??

Re: [COOT] How to mask a map considering the symmetric operations?

2009-12-18 Thread Paul Emsley
Or to put it slightly differently: the masking of symmetry-related density works (only) when the cell and symmetry of the map is the same as the cell and symmetry of the atoms for the mask. Paul. Bernhard Lohkamp wrote: Hi, you dont say how you obtained you map. Usually in Coot, thanks to

Re: [COOT] deleting atoms from alternate conformations

2009-12-18 Thread Paul Emsley
wtempel wrote: Hi all, judging from what I see being used by my colleagues, COOT is well on its way to world domination. Like Linux (haha). Anyway, suppose I have split a residue, say lysyl, to model alternate conformations of its side chain. Suppose further that I would like to remove

Re: [COOT] coot question

2010-01-03 Thread Paul Emsley
Katarina M wrote: Hi all, I am running coot version 0.6 pre on Mac OS X 10.5.8. Everything was working fine upon installation for couple of months and all of the sudden after trying to real space refine a residue funny looking dots would appear around it (as is shown in the attached

Re: [COOT] COOT for MAC OSX, baton

2010-01-05 Thread Paul Emsley
Lei Jin wrote: I have two questions here: 1. Where is the COOT for MAC OSX? I just could not find it, although I could find COOT for Windows and Linux at http://www.biop.ox.ac.uk/coot/software/binaries/releases/ See the FAQ:

Re: [COOT] Coot 'Feature' Request

2010-01-13 Thread Paul Emsley
Antony Oliver wrote: I'm using Coot on OS X - so I don't know whether this is a 'feature' of this version (fink built) - but the dialog boxes, particularly the save dialog, always appear behind the main window. It is possible to change this behaviour, so that it appears in front? Apple

Re: [COOT] Nucleic acids residue names

2010-01-14 Thread Paul Emsley
Miguel Ortiz Lombardia wrote: Dear all, Is there a way to ask Coot to write pdb coordinate files with nucleic acid residue names in 'standard' PDB format? That is: DA, DC, DG, DT, A, C, G, T... No. It's on the list. I will use the PDB-approved nomenclature. Sorry, this may have been

Re: [COOT] Macros in COOT

2010-01-20 Thread Paul Emsley
Dear Andrew, Having worked with O for many years I am only now getting serious with COOT. There are a couple of things that I would like to do that don't seem to be available (as far as I can tell), but which may well be possible using Macros. Unfortunately a quick

[COOT] Release 0.6.1

2010-01-27 Thread Paul Emsley
We are pleased to announce the release of Coot-0.6.1 Source code: http://www.biop.ox.ac.uk/coot/software/source/releases/coot-0.6.1.tar.gz Binaries http://www.biop.ox.ac.uk/coot/software/binaries/releases/ (the building on additional platforms is underway): Paul -- Release 0.6.1 o

Re: [COOT] Autosave

2010-01-27 Thread Paul Emsley
Victor Alves wrote: About Auto-save. I tried it, after modifying the PDB model I was working on, but apparently this didn't save those changes to my current opened PDB file. It just writes a coot.state.scm file. Am I right? Well, I can't say that you're wrong, but for me, modified

Re: [COOT] coot 0.6.1 and libldap-2.2.so.7 at Fedora10

2010-01-28 Thread Paul Emsley
Hi Martin, Martin Moche wrote: Dear Coot Users, I am trying to run, coot-0.6.1-binary-Linux-i386-fedora-4-gtk2, at my Fedora10 Linux machine... Eeek - Stop right there! The correct solution is to use the Fedora 10 binary. ... which seems not to to be in place yet... OK, it is now,

Re: [COOT] Macros in COOT--use VB to write python code

2010-01-28 Thread Paul Emsley
Goodness, sounds like fun. Coot does have an alignmutate function of course, but you don't get to fiddle with the sequence alignment - Coot uses its own alignment [1]. My understanding is that should be fine for ~70% sequence identity or better. My feeling though is that it is not widely

Re: [COOT] americanisms in 0.6.1....

2010-01-28 Thread Paul Emsley
Kevin Cowtan wrote: Ezra Peisach wrote: I move that the names in the scheme scripts be changed to the american names and that a new script British.scm be put in place. Well, that's just crazy talk. The scripting interface should clearly use the established language of science, which

Re: [COOT] key binding to delete waters

2010-01-29 Thread Paul Emsley
david lawson (JIC) wrote: Dear All, I would like to set up a key binding to delete the water molecule I’m centred on, but I can’t get the guile syntax right. Can anybody help? A good question for bioklatch, http://www.bioklatch.com/ IMHO. I'll answer it there too, if someone asks

Re: [COOT] Transforming maps

2010-02-03 Thread Paul Emsley
Marko Hyvonen wrote: (transform-map-using-lsq-matrix 1 A 1 200 0 A 1 200 2 (molecule-centre 1) 10) All seems to go fine, except that the map matches correctly only part of the transformed molecule, and it looks like when the map is extended by symmetry, things fail Yes, the

Re: [COOT] problem with refining DNA

2010-02-04 Thread Paul Emsley
Miguel Ortiz Lombardia wrote: Le 4 févr. 2010 à 04:37, Norman Zhu a écrit : hello there I am in the process of refining a protein structure complexed to DNA promoter site. I ran into difficulty as i try to move a few bases into patch of electron density that is obviously meant for

Re: [COOT] DNA structure refining problem

2010-02-08 Thread Paul Emsley
Norman Zhu wrote: This email is a continuation of an inquiry I post last week. The problem I had and still is i can't use the real space refine zone and regularization zone functions on a DNA structure. Whenever i ask the computer to fit the bases into the electron density it would

Re: [COOT] anomalous difference map

2010-02-10 Thread Paul Emsley
Kay Diederichs wrote: I was under the expression that coot automatically calculates an anom diff map when the DANO label is used. Depends what you mean by automatic, but I would say not. Open MTZ, use the Expert button, that will enable anomalous labels (as I suspect that you know).

Re: [COOT] anomalous difference map

2010-02-10 Thread Paul Emsley
subh wrote: Hi, I am trying to open my phased mtz file in coot to see the anomalous difference map.But it does not open when I choose Open mtz, .cif etc. While I can open the map by choosing auto open .MTZ it doesnot give me the choice to select the maps that I want to see. I knew that if I

Re: [COOT] chain coloring

2010-02-16 Thread Paul Emsley
Sebastiano Pasqualato wrote: Hi Paul, hi all, besides for the principal task of building molecules, I like using coot for studying structures. I would however be very happy to give a given chain a determined color, rather than having colors attributed by the program. Well, you (only)

Re: [COOT] ncs ghost control

2010-03-01 Thread Paul Emsley
Eleanor Dodson wrote: This seems to be lost ?? /y/programs/xtal/coot/coot-Linux-i386-fedora-10-gtk2-python/share/coot/python reads pdb and says: ... INFO:: NCS chain comparison 306/307 INFO:: NCS chain comparison 304/307 INFO:: NCS chain comparison 306/307 INFO:: NCS chain comparison

Re: [COOT] hydrogens hanging after removal of alternate conformation

2010-03-16 Thread Paul Emsley
Garib Murshudov wrote: Just for info: There is new version of the dictionary that is compliant with pdb v3. It works with new version of refmac and should work with phenix also. It seemed to work with coot also.

Re: [COOT] error saving coordinates in Shelx format

2010-03-22 Thread Paul Emsley
Alice Dawson wrote: I'm running Coot 0.6.1 on a Mac (running 10.5.8), installed via Fink. I'm running some Shelx refinements. When I try to save the coordinates (as a .ins, from a .res that I read in) I get this error (first-coords-imol) (first-unsaved-coords-imol) INFO:: Setting

[COOT] simplify CA-Mainchain selection [was Re: a request]

2010-03-25 Thread Paul Emsley
Dear Eleanor, Eleanor Dodson wrote: When converting from CA to Main chain it would be wonderful to just have to select a CHAIN - not click on the first and last residues.. In that I cant think of any time when you would want to only convert a limited span of residues.. On reflection, I

Re: [COOT] add terminal residue residue type

2010-03-26 Thread Paul Emsley
Dear Dirk, Dirk Kostrewa wrote: another point for your wish-list: when I add a terminal residue, an alanine is added that I have to mutate into the proper amino acid type in a second step. I would find it very useful, if a popup-window would ask me, which amino acid type I want to add. This

Re: [COOT] pointer distances, recording water

2010-03-26 Thread Paul Emsley
Maia Cherney wrote: Hi Paul, the format of the file got screwed. I am resending the file in the attachment. I would like to repeat the description of the problem. There is a difference in recording of water molecules in coot and in phenix. The example is given in the attached pdb file.

Re: [COOT] Coot balking at SHELX refined anisotropy

2010-03-31 Thread Paul Emsley
SIPPEL,KATHERINE H wrote: Hi all, I am running Coot 0.6.2-pre-1(revision 2816). The OS is Open Suse 11.1. Every time I try to open a SHELX refined pdb file with ANISOU cards I get this error ERROR 14 READ: Unmatch in different records for the same atom Then it lists the line number of the

Re: [COOT] Coot balking at SHELX refined anisotropy

2010-03-31 Thread Paul Emsley
SIPPEL,KATHERINE H wrote: Thanks for all of the replies. It turns out with the updated COOT that ANISOU cards require an element type (column 77-78). For the record, it is not fundamentally the update of Coot that has changed things, it's that recent versions of Coot use recent versions of

Re: [COOT] rotate/translate button

2010-04-02 Thread Paul Emsley
Jan Abendroth wrote: since a few versions, the linux distribution of coot seems to have lost the handy rotate/translate button in the toolbar on the right side of the main window. It is not an option under preferences either. However, it is still around in the osx version from Bill. Are there

Re: [COOT] command line and customized options (bug/feature?)

2010-04-06 Thread Paul Emsley
Ed Pozharski wrote: It appears that when loading model/map from command line (via --pdb and --auto options) coot ignores the parameters defined in $HOME/.coot . Mine has the (set-map-sampling-rate 2.5) setting for smoother maps, but when I use the command line to load pdb/mtz files, the maps

Re: [COOT] What kind of maps produced in coot when refmac is run?

2010-04-10 Thread Paul Emsley
Francis E Reyes wrote: What kind of maps are produced in coot when refmac is run from within it? Sigma-weighted 2fo-fc's ? SigmaA, yes, Standard refmac maps: 2mFo-DFc, mFo-DFc.

Re: [COOT] problem reading bond mmCIFLoop and bonds/angles not drawn

2010-04-26 Thread Paul Emsley
Christian Benda wrote: Hi, we have a recurring problem with our coot installations (coot version 0.6.1rev 2740 on Mac OS X 10.6.3). For some users when they start coot, they get a list of error messages in the terminal (see below) and structures are displayed without most of the bonds drawn

Re: [COOT] Unmodeled blobs behaviour

2010-04-26 Thread Paul Emsley
Jan Dohnalek wrote: I have noticed that Coot puts me in irrelevant places when I use the Unmodeled blobs validation. It does its job but then the list of blobs sends me to perfectly interpreted places and I cannot see any uninterpreted blobs... I don't know why this should be, I have not

Re: [COOT] Using RSR for ethylene glycol and building a oxidized cysteine

2010-05-06 Thread Paul Emsley
Craig Smith wrote: Hey gang, Hey indeed. Buenos días, in fact. I have an ethylene glycol that I trying to build into my structure. I used File - Get monomer and entered EDO and deleted the hydrogens. I can move EDO into density using rotate/translate zone but I'm having problems

Re: [COOT] latest coot on rhel 5 32-bit

2010-05-06 Thread Paul Emsley
Andreas Förster wrote: Hey cooters, I'm trying to replace my current coot (centos4 binary, version 0.6, revision 2540 with guile 1.8.7 and python 3.6.0 embedded) with a more recent binary. The OS is RHEL 5.2 to 5.4, 32-bit. I download version 0.6.2, revision 2939, python, unpack but can't

[COOT] beta testers for 0.6.2

2010-05-10 Thread Paul Emsley
Hi Cooters, We are approaching the release of 0.6.2, which will be the last version using gtk1 and guile-gtk. I want to move on to concentrating on a project, rather than tweaking the 0.6.x series. So this is a call for beta testers to make sure that 0.6.2 is ship-shape (and I mean by that,

Re: [COOT] how to set the refinement map

2010-05-10 Thread Paul Emsley
Seth Harris wrote: Actually I do have a map button. Hmm... I see. But I'd rather write something in a script somewhere once than click the button and confirm the click EVERY time I start the program! OK, I'm not understanding you then. If you start from fresh and you read in more than

Re: [COOT] beta testers for 0.6.2

2010-05-10 Thread Paul Emsley
Ed Pozharski wrote: 1. This does not include autobuilder bugs, right? sigh yes, I do mean autobuilder bugs too - as long as it's not about SuSe. 2. What is the bug reporting procedure - just email the list? Yes - or me, or coot-dev at ysbl dot york dot ac dot uk if you wish.

Re: [COOT] Coot 0.6.0 and sequence view

2010-05-14 Thread Paul Emsley
Stefan Becker wrote: recently I installed Coot 0.6.0 and had so far no problems using it. Now I wanted to use it combined with shelxl refinement but encounter the problem that the Sequence view window in the Coot 0.6.0 version doesn´t present the chains as in earlier versions. I must number

Re: [COOT] mon_lib_list.cif?

2010-05-26 Thread Paul Emsley
. From: Scott Classen [sclas...@lbl.gov] Sent: 25 May 2010 19:16 To: Paul Emsley; William Scott Cc: COOT@JISCMAIL.AC.UK Subject: mon_lib_list.cif? Hi all, I just updated to 0.6.2-pre-1 (build 2965) via fink I am using the PDB v3 atom names for DNA so I copied over

Re: [COOT] mon_lib_list.cif?

2010-06-02 Thread Paul Emsley
On 26/05/10 16:01, Scott Classen wrote: If I inspect the residue by looking at residue info I see that the atom names now have * instead of ' and the phosphate oxygens are O1P O2P instead of OP1 OP2. You are right of course, I'd forgotten how much Coot munges it into to make it match

Re: [COOT] To mutate non-standard nucleic acids

2010-06-03 Thread Paul Emsley
Briefly, this is not the way that Coot wants you to do it. Coot wants you to Replace Residue (under modelling). Make sure that your restraints for the modified residue have the group DNA (or RNA), not monomer. Paul. From: Mailing list for users of COOT

Re: [COOT] Save Coordinates (as) ...

2010-06-11 Thread Paul Emsley
Dear Dirk, Miguel, Tim, Dirk Kostrewa wrote: another point for your wish list: usually, I save coordinates quite frequently during a model building session, giving always the same name for that session like myproject-coot6.pdb. Coot always asks me to select a file name and appends -coot-0

Re: [COOT] Too maye open files

2010-06-16 Thread Paul Emsley
On 16/06/10 09:57, Guillermo Carrasco wrote: Hi, I'm the system manager of a network in which we are using coot. A few days ago a user sent me a message telling that when he has been working with coot for about 3-4 hours, he get an error message like this: E: client-conf-x11.c:

Re: [COOT] Failure to mount /home/emsley delays coot startup

2010-06-23 Thread Paul Emsley
On 23/06/10 13:26, Schubert, Carsten [PRDUS] wrote: I wonder if anyone has a solution to this problem. We are starting to run coot (0.6.2 pre) on SuSe Enterprise 10.x edition machines. The load times per session are approx 2 minutes, before coot is up and running. Hideous. But I'd mostly

Re: [COOT] Help with phi psi values

2010-06-23 Thread Paul Emsley
Hi Mark, On 23/06/10 23:24, Dr. Mark Mayer wrote: I'd like to print out phi psi values for selected residues and would appreciate advice how to do this. Clicking on Measures/Residue Info... window brings up Chi values, but not phi/psi. Indeed - phi/psi values have been requested - they

Re: [COOT] Key-binding for changing active map

2010-06-29 Thread Paul Emsley
On 29/06/10 18:06, goncalve wrote: does any one have a script file where we can add a binding key for each of the current 2foFc and FoFc maps ? ;; fix the problematic standard definition of is-difference-map? ;; (temporary hack) ;; (define (is-difference-map? imol-map) (if (not

Re: [COOT] How to quit from Coot script

2010-07-08 Thread Paul Emsley
On 08/07/10 06:50, Ian Stokes-Rees wrote: I have just written my first Coot script, but I cannot get Coot to exit when the script completes. I have tried variations of: nothing (exit) (exit 1) (quit) (quit 1) but I always end up at the coot prompt. My script consists of about 6 lines which

Re: [COOT] preferences, etc. : bond thickness

2010-07-15 Thread Paul Emsley
On 15/07/10 09:32, Huw Jenkins wrote: I have noticed this too - I think it's because when you start coot with the command line argument '--pdb filename.pdb' the pdb is read*before* coot.py, coot-preferences.scm or ~/.coot so the bond preferences are only applied to the next pdb opened from

Re: [COOT] alternate conformers and ramachandran map

2010-07-15 Thread Paul Emsley
On 15/07/10 15:54, Ed Pozharski wrote: Are alternate conformers supposed to show up in Ramachandran map? Yes. I have a disordered loop which I modeled in two conformations and number of outliers reported magically goes down. After clicking few times on residues in the loop coot crashes

Re: [COOT] application of crystallographic symmetry operators

2010-08-04 Thread Paul Emsley
On 04/08/10 11:50, Ingo P. Korndoerfer wrote: i was struggling with a detail yesterday and haven't really gotten anywhere (well yes, i have done it another way, now, but still think it should work as i describe below). when i click on a symmetry mate, coots shows me the symmetry operators

Re: [COOT] Stand-Alone Coot - OS X : correction

2010-08-04 Thread Paul Emsley
On 04/08/10 02:40, William Scott wrote: Dear Coot OS X people: Yesterday I put a package on the server that wrongly installed into /Library instead of /Library/Coot If you installed it, you can either install the replacement or manually move bin, share, etc and lib into /Library/Coot (which

Re: [COOT] scheme : draw C-alpha : specifying range

2010-08-06 Thread Paul Emsley
On 06/08/10 18:20, Lepore, Bryan wrote: i'd like to do this : (graphics-to-ca-plus-ligands-representation range ) some things i tried, with error output, are range=0-20, (unbound-variable) range=* (expecting exact integer)-means no range possible? where can i read about the syntax because it

Re: [COOT] application of crystallographic symmetry operators

2010-08-06 Thread Paul Emsley
On 04/08/10 11:50, Ingo P. Korndoerfer wrote: when i click on a symmetry mate, coots shows me the symmetry operators applied to generate this one, in my case like [-X+1/2,Y+1/2,-Z (-1 -1 -1)] (or so, from memory) now i tried to use this symmetry operator to generate a new molecule. it would

Re: [COOT] scheme : draw C-alpha : specifying range

2010-08-06 Thread Paul Emsley
On 06/08/10 18:51, Lepore, Bryan wrote: (graphics-to-ca-plus-ligands-representation range ) Sorry, Coot is just not built to do this sort of thing. FWIW, (graphics-to-ca-plus-ligands-representation 0 ) (graphics-to-ca-plus-ligands-representation 1 )

Re: [COOT] scheme : ^e (C-e) equivalent?

2010-08-06 Thread Paul Emsley
On 06/08/10 18:57, Lepore, Bryan wrote: by the way, is there a ^e (C-e) equivalent in scheme? i.e. where does scheme get its key bindings from? I have not yet enabled user-defined control key bindings (it's on the list). Did I interpret your question correctly this time? Hmm... maybe

Re: [COOT] views

2010-08-13 Thread Paul Emsley
On 13/08/10 17:43, Lepore, Bryan wrote: was wondering how to get a view that loops, i.e. starts over. i.e. something like in vmd where you flick it and it spins indefinitely. Well, there is Draw - Spin View On/Off. That's about as close as it gets. Paul.

Re: [COOT] scheme : (toggle-idle-function) for Spin View?

2010-08-13 Thread Paul Emsley
On 13/08/10 19:57, Lepore, Bryan wrote: trying to see if (toggle-idle-function) will do Draw-Spin View. didn't find it in the scheme manual (June, 21 2009 ). this should be able to do in scheme, yeah? (toggle-idle-spin-function)

Re: [COOT] handling LINK records between symmetry-related atoms

2010-08-13 Thread Paul Emsley
On 13/08/10 22:47, Alejandro Buschiazzo wrote: Dear all, I have this protein with zinc atoms that interact with some atoms from neighbor molecules related by crystallographic symmetry. When I add the proper LINK records in the pdb (i.e. including the corresponding symmetry operators in the sym1

Re: [COOT] COOT/X11 Freezes after several corrections use molprobity

2010-08-24 Thread Paul Emsley
On 24/08/10 08:33, Miguel Ortiz Lombardía wrote: Le 23/08/10 18:58, Joseph P. Noel a écrit : Hi All. I am running the latest release of COOT on my Mac running 10.6.4 from X11 quartz installed using Bill Scott's fink instructions. It runs fine. I have just begun using scripts generated by

Re: [COOT] Visualize NCS operators

2010-09-07 Thread Paul Emsley
On 04/09/10 18:44, Florian Schmitzberger wrote: Dear All, I was wondering if there was an easy way in COOT to visualize NCS operators (e.g. 2-fold rotational axis between two NCS groups). Cheers, Florian P.S.: DM writes out NCS operators as .vu files that can be viewed in xfit. Hi

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