[ccp4bb] PLEASE RESPOND – Request for support for the 2024-2028 CCP4 grant application for funding through the BBSRC UK

2023-04-05 Thread Eugene Krissinel - STFC UKRI
are appended below and in the attached document. Many thanks, Eugene Krissinel on behalf of Ivo Tews, CCP4 Chair. Request for support for the 2024-2028 CCP4 grant application for funding through the BBSRC Dear colleague, We are writing to ask for your support for the scientific proposal we

[ccp4bb] Position in CCP4 Core Group

2023-04-03 Thread Eugene Krissinel - STFC UKRI
thanks, Eugene Krissinel. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB

[ccp4bb] Alexey Vagin

2023-03-26 Thread Eugene Krissinel - STFC UKRI
Dear All, It is with a great sadness that I share with you that Alexey Vagin passed away this Saturday in the Radcliffe Hospital in Oxford after suffering from a heart attack with subsequent complications. He was 78 years old. Alexey made many developments in methods and software for

Re: [ccp4bb] Structural alignment and classification

2023-03-08 Thread Eugene Krissinel - STFC UKRI
yes selecting models and chains in SSM & Gesamt is possible -- Eugene From: CCP4 bulletin board on behalf of Eleanor Dodson <176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> Sent: 06 March 2023 14:55 To: ccp4bb Subject: Re: [ccp4bb] Structural alignment and

Re: [ccp4bb] Structural alignment and classification

2023-03-08 Thread Eugene Krissinel - STFC UKRI
Having indeed written Gesamt some 10-12 years ago, I had to refresh my memory before answering. Gesamt definitely aligns multiple structures, just give them all on command line. It should do clustering in "sheaf" mode (which assumes that chains have same lengths and atoms are matched

[ccp4bb] Position opening in UC Davis

2022-12-30 Thread Eugene Krissinel - STFC UKRI
On behalf of Dr. Nitzan Shabek, please see below -- Eugene Krissinel Subject: Open postdoctoral position at University of California Davis The Shabek lab is looking for a postdoctoral fellow with a strong background in structural biology to join immediately to our research group

[ccp4bb] CCP4 Cloud news

2022-12-14 Thread Eugene Krissinel - STFC UKRI
CCP4 of any problems. Always connect to CCP4 Cloud via icon launcher found in CCP4 setup, or directly at https://cloud.ccp4.ac.uk when working from a tablet device or smartphone. Your feedback is important for future development and improvement of CCP4. Kind regards, Eugene Krissinel

[ccp4bb] New vacancy at CCP4 Core Group

2022-01-06 Thread Eugene Krissinel - STFC UKRI
questions. Eugene Krissinel. This email and any attachments are intended solely for the use of the named recipients. If you are not the intended recipient you must not use, disclose, copy or distribute this email or any of its attachments and should notify the sender immediately and delete

[ccp4bb] CCP4 Cloud down -- resolved

2021-10-09 Thread Eugene Krissinel - STFC UKRI
Dear All, CCP4 Cloud is now back to fully operational state after recent hardware failure. The failure did not affect user data and projects. Please report any malfunction to CCP4 team. Many thanks for using CCP4 Cloud, Eugene Krissinel This email and any attachments are intended solely

[ccp4bb] CCP4 Cloud outage

2021-10-06 Thread Eugene Krissinel - STFC UKRI
Dear All, CCP4 Cloud was taken down abruptly due to hardware malfunction, which we try to rectify. All user and project data should be safe but unavailable at the moment. Once the problem is resolved, we will inform you with separate posting. Apologies for the inconvenience, Eugene Krissinel

[ccp4bb] Research position in CCP4 Core Group

2021-10-06 Thread Eugene Krissinel - STFC UKRI
anybody with potential interest aware of this opportunity. Eugene Krissinel This email and any attachments are intended solely for the use of the named recipients. If you are not the intended recipient you must not use, disclose, copy or distribute this email or any of its attachments and should

[ccp4bb] iUCR-25 takes place in August 2021

2021-04-26 Thread Eugene Krissinel - STFC UKRI
approaches and all related matters. Please contribute and share your thoughts and findings. Many thanks, Eugene Krissinel Christian Hübschle Chairs, Special Session "Online Crystallography" iUCR-25 This email and any attachments are intended solely for the use of the named recipient

Re: [ccp4bb] Fwd: Refmac error

2020-05-29 Thread Eugene Krissinel
ect of mine, but I shared one > project with you now. Scroll down to the last refmac run after model > building with coot. I just tried it again but it is still the same result. > > Thanks for the help!! > > Nadine > > > Am 28.05.2020 um 19:28 schrieb Eugene Krissinel: >

[ccp4bb] CCP4 7.1 released

2020-04-23 Thread Eugene Krissinel
Cloud. Development of CCP4 Cloud was supported by BBSRC UK Grant BB/L007037/1 and is a result of a collaborative effort of many developers and enthusiasts. CCP4build *Automated model builder (from Eugene Krissinel and Andrey Lebedev, CCP4 Core Group)* CCP4build combines several applications: CParrot, CBuc

[ccp4bb] CCP4 Computational Scientist

2019-09-23 Thread Eugene Krissinel
, please visit one of the following web-sites: https://www.topcareer.jobs/Vacancy/irc250548_10011.aspx https://findajob.dwp.gov.uk/details/3026333 https://brightrecruits.com/jobs/ccp4-computational-scientist All informal enquires may be sent to eugene.krissi...@stfc.ac.uk Kind regards, Eugene

[ccp4bb] CCP4 Workshop at ECM-32

2019-05-09 Thread Eugene Krissinel
regards, Eugene Krissinel. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

[ccp4bb] Scientific Programmer Position at CCP4 Core Group

2019-02-15 Thread Eugene Krissinel
- Jobs.ac: https://www.jobs.ac.uk/job/BPG216/ccp4-scientific-programmer - New Scientist: https://jobs.newscientist.com/en-gb/job/1401660392/ccp4-scientific-programmer/ Personal enquiries are welcome. Kind regards, Eugene Krissinel

[ccp4bb] Scientific programmer position at CCP4 Core Group

2019-01-20 Thread Eugene Krissinel
/BPG216/ccp4-scientific-programmer - New Scientist: https://jobs.newscientist.com/en-gb/job/1401660392/ccp4-scientific-programmer/ Personal enquiries are welcome. Kind regards, Eugene Krissinel. To unsubscribe from

[ccp4bb] CCP4 Scientific Programmer Position at CCP4 Core Group

2015-04-13 Thread Eugene Krissinel
and link for on-line applications follow below in this post. If this does not apply to you, please pass this e-mail on your colleagues and friends who may be interested in this exciting opportunity. Many thanks, Eugene Krissinel. CCP4 Scientific Programmer*STFC - The Science and Technology Facilities

[ccp4bb] CCP4 6.5 Windows-32

2015-02-26 Thread Eugene Krissinel
. Please see the previous note if you are choosing between the systems. Many thanks for your help, Eugene Krissinel.

Re: [ccp4bb] RMSD of dimers

2015-02-26 Thread Eugene Krissinel
No, the question seems to be slightly different. While one can use either CCP4's SSM or GESAMT to superpose 2 dimers, these algorithms would balance RMSD between both chains and produce something optimal for both chains. What is required, however, is optimal superposition on one pair of chains

Re: [ccp4bb] CCP4 Release 6.5

2014-12-19 Thread Eugene Krissinel
not remember reports on lost data due to CCP4 upgrade from users :) Best regards, Eugene Thanks. Mohamed On 18/12/2014 21:54, Eugene Krissinel wrote: Dear CCP4 Users, The CCP4 Core Group is very pleased to announce the release of the latest version of the CCP4 Software Suite. Version 6.5

[ccp4bb] CCP4 Release 6.5

2014-12-18 Thread Eugene Krissinel
yet closer to community expectations and standards. Many thanks for being CCP4 users, Eugene Krissinel on behalf of CCP4 Core Team: Marcin Wojdyr Charles Ballard Andrey Lebedev Ville Uski Ronan Keegan David Waterman.

Re: [ccp4bb] asymmetric homotrimer in the asu

2014-12-14 Thread Eugene Krissinel
It is in fact possible that different solution conditions favor different oligomeric assemblies. For example, perhaps your protein, which in one set of solution conditions prefers the monomer, prefers some other assembly under the crystallization conditions (we've seen this in our own work).

Re: [ccp4bb] superpose bug?

2014-11-19 Thread Eugene Krissinel
Correct syntax is superpose A.pdb B.pdb -o C.pdb Doing superpose A.pdb B.pdb C.pdb will result in *multiple* structure alignment of all three structures (i.e. C.pdb ought to be an input, rather than output, file here). In general, superpose XYZ1.pdb XYZ2.pdb XYZ3.pdb . XYZN.pdb will do

Re: [ccp4bb] superpose bug?

2014-11-19 Thread Eugene Krissinel
/2014 10:33 AM, Eugene Krissinel wrote: Correct syntax is superpose A.pdb B.pdb -o C.pdb Doing superpose A.pdb B.pdb C.pdb will result in *multiple* structure alignment of all three structures (i.e. C.pdb ought to be an input, rather than output, file here). In general, superpose XYZ1.pdb

Re: [ccp4bb] SSM followed by all atom RMS calculation?

2014-09-12 Thread Eugene Krissinel
This problem cannot have an ultimate solution unless your chains are of the same length and you postulate that residues should be corresponded one-to one. But if this is the case, LSQKAB is the tool. If correspondence between C-alphas is ambiguous, you need to align structures in order to find

Re: [ccp4bb] Extract Euler angles from fractional coordinate matrix

2014-09-05 Thread Eugene Krissinel
This is just a petty function in CCP4's MMDB library -- Eugene On 4 Sep 2014, at 20:52, Chen Zhao wrote: Hi all, I am just curious whether there are some tools extracting the Euler angles from a fractional coordinate matrix. I have no luck searching it online. Alternatively, I found

Re: [ccp4bb] AW: [ccp4bb] RMSD between structures of homologous proteins

2014-08-13 Thread Eugene Krissinel
It is probably Gesamt/SSM (Superpose in CCP4), or PDBeFold at EBI rather than PISA -- Eugene On 13 Aug 2014, at 12:33, Eleanor Dodson wrote: I think PISA does this for you - it overlaps structural features and gives an RMSD on those parts that fit and a useful list of matching residues. You

[ccp4bb] PISA server @ CCP4

2014-07-16 Thread Eugene Krissinel
Dear All, CCP4 releases new PISA web-server at the following URL: http://www.ccp4.ac.uk/pisa . As always, constructive criticism, bug reports and feature requests are welcome. Enjoy! Eugene Krissinel. -- Scanned by iCritical.

Re: [ccp4bb] CCP4-6.4.0 Update 018

2014-06-14 Thread Eugene Krissinel
CCP4 server was barely accessible to me for some 2 hours yesterday evening, this should be the most plausible explanation of the effect. However, let us know if problem reappears. Eugene On 14 Jun 2014, at 10:55, Mark van Raaij wrote: same happened to me yesterday evening, but when I retried

Re: [ccp4bb] baverage: no tables were found in this file

2014-06-03 Thread Eugene Krissinel
I take this chance to to confirm once more, as publicly as possible, that file paths with spaces are discouraged in today's CCP4. This inconvenience originates from ancient times in computing when good half of CCP4 was written and when spaces were disallowed on file system nodes. Please take a

Re: [ccp4bb] baverage: no tables were found in this file

2014-06-03 Thread Eugene Krissinel
of Molecular Microbiology and Biotechnology Tel Aviv University 69978, Israel Acta Crystallographica F, co-editor e-mail: mbfro...@post.tau.ac.ilmailto:mbfro...@post.tau.ac.il Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Jun 3, 2014, at 14:47 , Eugene Krissinel eugene.krissi

Re: [ccp4bb] lsqkab problem to be reported to developer

2014-06-02 Thread Eugene Krissinel
Charlie, Most probably this indicates a problem with your PDB file, either a format or things like misplaced or absent residue name etc. If you can send me your files and exact command that you run, I can have a look into this. In future, if you see a message like report to developer please

Re: [ccp4bb] Superpose

2014-05-11 Thread Eugene Krissinel
this be confirmed by you/circumvented by the user (i.e. by changing the com file) or eventualy solved? Thanks again! H Quoting Eugene Krissinel eugene.krissi...@stfc.ac.uk: I would say the guess is a wrong one. SS superposition is used only as a seed for further refinement. SSM (superpose

Re: [ccp4bb] Superpose

2014-05-10 Thread Eugene Krissinel
I would say the guess is a wrong one. SS superposition is used only as a seed for further refinement. SSM (superpose) outputs all residues (not all atoms) and marks those which get aligned. Then, superposition is done using aligned residues. Alignment != superposition. As to LSQKAB, it's pure

Re: [ccp4bb] PyMol and Schrodinger

2014-04-25 Thread Eugene Krissinel
Thank you Piotr, this is very useful to know. Cheers, Eugene On 24 Apr 2014, at 22:18, Piotr Sliz wrote: Eugene, SBGrid Consortium supports certain paid programs such as Pymol, Schrodinger, and Geneious, and academic laboratories have access to a limited pool of tokens. For more

Re: [ccp4bb] PyMol and Schrodinger

2014-04-24 Thread Eugene Krissinel
SBGrid is a also good option if you can afford it. It comes with PyMOL licenses. - it would be helpful if SBGrid people can comment on this. AFAIK, nothing in SBGrid comes with paid licenses, and SBGrid fees are just for installing and maintaining the software. Individual program licenses

Re: [ccp4bb] Coot error

2014-04-15 Thread Eugene Krissinel
If you are using a standalone Coot package, you may want to try one from regular CCP4 distribution instead. Coot is integrated in CCP4 6.4.0, and installation of CCP4 is fully automated so that no manual tweaking should be required. Eugene On 15 Apr 2014, at 13:24, Monica Mittal wrote: Hi

Re: [ccp4bb] superposing multiple structural segments between two PDBs

2014-03-19 Thread Eugene Krissinel
Dear Sreetama, For this, Gesamt from ccp4 should do the work. Run gesamt without parameters to get instructions, they are basically the same as for ccp4's superpose. HTH, Eugene On 19 Mar 2014, at 07:34, sreetama das wrote: Dear All, Is there a way to superpose multiple,

Re: [ccp4bb] CPRODRG segfault on Mac OS X 10.9,

2013-11-25 Thread Eugene Krissinel
Dear All, CCP4 Core Group is aware of the issue and is looking into it. Once fixed, new cprodrg will be put into update. Thank you, Eugene Krissinel On 25 Nov 2013, at 13:46, Oliver Clarke wrote: Hi all, I have recently been trying to use the LIDIA ligand-viewer of Coot, which calls

[ccp4bb] Joint CCP4-6.4.0 and ARP/wARP-7.4 Update

2013-11-07 Thread Eugene Krissinel
updates are reported available by your ccp4i. Many thanks, Eugene Krissinel Begin forwarded message: From: Andrey Lebedev andrey.lebe...@stfc.ac.ukmailto:andrey.lebe...@stfc.ac.uk Date: 6 November 2013 12:52:31 GMT To: CCP4BB@JISCMAIL.AC.UKmailto:CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb

Re: [ccp4bb] Comparison of Water Positions across PDBs

2013-10-30 Thread Eugene Krissinel
This is to be answered by PDB people, who definitely read BB :) Would be nice to have a tool common between CCP4/Phenix and the PDB which sorts this out Eugene On 30 Oct 2013, at 12:09, Andreas Förster wrote: Dear all, this water discussion is flowing increasingly towards a place where I

Re: [ccp4bb] Conflicting Qt on OS X 10.6

2013-10-28 Thread Eugene Krissinel
Yes, this is a result of some imperfectness in shared build (6.3.0 was static). The bug should have been fixed in updated release bundles, and also in the recent update. Eugene From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Dmitry

[ccp4bb] CCP4 Release 6.4.0 follow-up

2013-10-16 Thread Eugene Krissinel
that they have encountered. Sincerely yours, Eugene Krissinel -- Scanned by iCritical.

Re: [ccp4bb] CCP4 Setup manager

2013-10-10 Thread Eugene Krissinel
This is most probably because of last-minute changes for CCP4 release, you just got us in a *very* wrong moment, we are moving files on the server. Please come back in 2 hours or so. Eugene. On 10 Oct 2013, at 17:55, Swastik Phulera wrote: Dear All, I am currently setting up a system

[ccp4bb] CCP4 Release 6.4.0 out

2013-10-10 Thread Eugene Krissinel
Dear CCP4 Users, The CCP4 Core Group is very pleased to announce the release of the latest version of the CCP4 Software Suite. Version 6.4.0 (Long Preston) is now available from the CCP4 download website: http://www.ccp4.ac.uk/download.phphttp://www.ccp4.ac.uk/download/ The release is

Re: [ccp4bb] CCP4 Release 6.4.0 out

2013-10-10 Thread Eugene Krissinel
-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Oct 10, 2013, at 22:31 , Eugene Krissinel eugene.krissi...@stfc.ac.uk wrote: Dear CCP4 Users, The CCP4 Core Group is very pleased to announce the release of the latest version of the CCP4 Software Suite. Version 6.4.0 (Long Preston

Re: [ccp4bb] CCP4 Release 6.4.0 out

2013-10-10 Thread Eugene Krissinel
, co-editor e-mail: mbfro...@post.tau.ac.ilmailto:mbfro...@post.tau.ac.il Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Oct 10, 2013, at 22:31 , Eugene Krissinel eugene.krissi...@stfc.ac.ukmailto:eugene.krissi...@stfc.ac.uk wrote: Dear CCP4 Users, The CCP4 Core Group

Re: [ccp4bb] Code to handle the syntax of (mm)CIF data correctly.

2013-09-19 Thread Eugene Krissinel
Completely agree. Perhaps there could be a distinction between working and deposition formats. They are for different purposes and, therefore, could differ from each other -- Eugene On 19 Sep 2013, at 10:45, Phil Evans wrote: Do you really want to read the whole of a long reflection loop into

Re: [ccp4bb] Code to handle the syntax of (mm)CIF data correctly.

2013-09-19 Thread Eugene Krissinel
I doubt that memory mapping will help the problem in any way. At best, it will translate lack of RAM into overhead of data exchange between disk and RAM, although seamlessly for programmer. However, modern OSes do this anyway for excessive heap allocations. Phil's comment was specifically about

Re: [ccp4bb] Code to handle the syntax of (mm)CIF data correctly.

2013-09-19 Thread Eugene Krissinel
problem with multiple lattices (e.g. non-merohedral twins) where a single observation (intensity) may have multiple indices hkl attached to it, and this doesn't fit neatly into a rectangular array without padding. Phil On 19 Sep 2013, at 12:11, Eugene Krissinel eugene.krissi...@stfc.ac.uk

Re: [ccp4bb] Fractional coordinate shift with two-character chain names?

2013-09-09 Thread Eugene Krissinel
It is highly advisable to start doing such structures in mmCIF, because soon this is likely to be the only way to go Eugene On 2 Sep 2013, at 09:37, Dirk Kostrewa wrote: Dear Martyn, Pavel and other interested, I think, an official extension by the PDB to two characters for the chain names

Re: [ccp4bb] mmCIF as working format?

2013-08-07 Thread Eugene Krissinel
of James Stroud [xtald...@gmail.com] Sent: Wednesday, August 07, 2013 1:51 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] mmCIF as working format? On Aug 5, 2013, at 4:33 AM, Eugene Krissinel wrote: I just hope that one day we all will be discussing a sort of universal API to read/write

Re: [ccp4bb] mmCIF as working format?

2013-08-06 Thread Eugene Krissinel
Dear All, The following post is on behalf of Kim Henrick, where I add some editing and thoughts of my own with his permission, so I refer to both of us in the text. As Herbert notices quite rightly, we need to respect each other working preferences and needs. I should think that much of effort

Re: [ccp4bb] mmCIF as working format?

2013-08-05 Thread Eugene Krissinel
I just hope that one day we all will be discussing a sort of universal API to read/write structural information instead of referencing to raw formats, and routines to query MX data, which would be more appropriate than grep (would many SB students/postdocs use grep these days? but many if them

[ccp4bb] CCP4 Support 32 bit OSX - request for feedback

2013-07-13 Thread Eugene Krissinel
type. Many thanks -- Eugene Begin forwarded message: From: Eugene Krissinel eugene.krissi...@stfc.ac.ukmailto:eugene.krissi...@stfc.ac.uk Date: 12 July 2013 12:47:26 GMT+01:00 To: CCP4BB@JISCMAIL.AC.UKmailto:CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] CCP4 Support 32 bit OSX - request for feedback

[ccp4bb] CCP4 Support 32 bit OSX - request for feedback

2013-07-12 Thread Eugene Krissinel
or 10.6. PLEASE DO NOT CC THIS TO THE WHOLE CCP4BB BY MERE REPLYING TO THIS E-MAIL! I appreciate your time and willingness to help. Many thanks, Eugene Krissinel. Begin forwarded message: Date: 10 July 2013 16:35:44 GMT+01:00 To: hari jayaram hari...@gmail.com Cc: CCP4BB@JISCMAIL.AC.UK Subject

[ccp4bb] Fwd: [ccp4bb] CCP4 Support 32 bit OSX - request for feedback

2013-07-12 Thread Eugene Krissinel
PS Please consult http://support.apple.com/kb/ht3696 for how to determine your CPU type. Many thanks -- Eugene Begin forwarded message: From: Eugene Krissinel eugene.krissi...@stfc.ac.ukmailto:eugene.krissi...@stfc.ac.uk Date: 12 July 2013 12:47:26 GMT+01:00 To: CCP4BB

Re: [ccp4bb] CCP4 package manager not available for 32 bit OSX?

2013-07-10 Thread Eugene Krissinel
Sadly not, we are dropping support for 32-bit Macs. You can still install 32-bit CCP4 6.3.0 from dmg. Sorry -- Eugene On 10 Jul 2013, at 16:04, hari jayaram wrote: Hi , I am trying to use the CCP4 package manager on my 32 bit OSX 10.6.8 running laptop and it complains /bin/sh:

Re: [ccp4bb] PISA and ligands with non-natural amino acids

2013-06-11 Thread Eugene Krissinel
Dear Herman, I am looking at protein complexes with ligands containing non-natural amino acids. When I run PISA, I get the total area of the ligand, as well as the area of the ligand-protein interface, but hydrogen bonds and salt links are not recognized. I therefore do not think the

Re: [ccp4bb] visualizing protein-protein interface

2013-06-04 Thread eugene . krissinel
This is the kind of things MG was designed to do -- Eugene On 4 Jun 2013, at 15:18, Tobias Beck wrote: Dear all, I would like to visualize the interface of a protein-protein complex. The complex formation is modulated by a ligand that upon binding alters the overall structure of one protein,

Re: [ccp4bb] How to generate a complete viirus PDB

2013-04-25 Thread eugene . krissinel
Would PISA not do this? -- Eugene On 25 Apr 2013, at 09:20, abhimanyu singh wrote: Hi Hong, In your PDB file if the BIOMT transformation matrix (under remark 350) is provided, you can use this script to generate the biological assembly : http://watcut.uwaterloo.ca/cgi-bin/makemultimer/

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-12 Thread eugene . krissinel
What, I'm afraid, people rarely realise these days, is that their desktops are, essentially, GUIs to various OS features, so they obviously use GUI more frequently than they think :) After all, this is all matter of habits and training, and the reality is that people get more and more

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-11 Thread eugene . krissinel
Sorry that this was unclear. We assume that updater is used primarily from ccp4i, where nothing changed (and why it should be used from command line at all ?:)). The name was changed because it is reserved in Windows, which caused lots of troubles. Now it will stay as is. Eugene On 11 Apr

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-11 Thread eugene . krissinel
That's really hard. Duel? Eugene On 11 Apr 2013, at 16:32, James Holton wrote: CCP4 has a GUI? -James Holton MAD Scientist On 4/11/2013 5:17 AM, eugene.krissi...@stfc.ac.uk wrote: Sorry that this was unclear. We assume that updater is used primarily from ccp4i, where nothing

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-11 Thread eugene . krissinel
Dear Dale, From next CCP4 release (due soon), ccp4um will be runnable from command line in automatic, non-graphical mode, fully cronable. I hope that that will give you what you want. --check-silent is a special option for ccp4i, it only checks for new updates but do not install them. Best

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-11 Thread eugene . krissinel
In promise for next release. On 11 Apr 2013, at 18:16, James Stroud wrote: On Apr 11, 2013, at 6:17 AM, eugene.krissi...@stfc.ac.ukmailto:eugene.krissi...@stfc.ac.uk eugene.krissi...@stfc.ac.ukmailto:eugene.krissi...@stfc.ac.uk wrote: Sorry that this was unclear. We assume that updater is

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-11 Thread eugene . krissinel
In cases like this, a request at c...@stfc.ac.uk should be the way to go. CCP4 is a community resource and we are to listen and to do what's doable. We may not do everything at once, but knowing what is required is vital for the project. Cheers, Eugene On 11 Apr 2013, at 18:22, Antony

Re: [ccp4bb] CCP4 Update victim of own success

2013-04-10 Thread eugene . krissinel
No, it got renamed to ccp4um :) That should have been written in update descriptions, was it not? Eugene On 11 Apr 2013, at 03:54, James Stroud wrote: Hello All, I downloaded a crispy new version of CCP4 and ran update until the update update script disappeared. Is the reason that CCP4

Re: [ccp4bb] CCP4 Update 019

2013-03-16 Thread eugene . krissinel
Spasibo Andrey, Ne znayu poka kak na Linuxe i vse ostal'noe, no na Mac superpose ne proupdeitirovalas', matritsy ne pechataet. Poka ne znayu chto sluchilos' Eugene On 15 Mar 2013, at 23:51, Andrey Lebedev wrote: Dear CCP4 Users A CCP4 update has just been released, consisting of the

[ccp4bb] Fwd: [ccp4bb] CCP4 Update 019

2013-03-16 Thread eugene . krissinel
Apologies for everybody, the previous message was sent to BB by mistake, please disregard. Eugene Krissinel Begin forwarded message: Date: 16 March 2013 11:25:08 GMT To: andrey.lebe...@stfc.ac.ukmailto:andrey.lebe...@stfc.ac.uk Cc: CCP4BB@JISCMAIL.AC.UKmailto:CCP4BB@JISCMAIL.AC.UK Subject: Re

Re: [ccp4bb] RNA 3D structure alignment

2013-03-15 Thread eugene . krissinel
superpose and gesamt in ccp4 On 14 Mar 2013, at 20:53, Chen Zhao wrote: Dear all, I am now struggling to align two 3D RNA structures. I know there are a bunch of web servers, but they either just generated a pdb file with a single aligned structure, or they left the ligand out. Does

Re: [ccp4bb] Is there an alternative to Java to view the (nice) plots in ccp4i ?

2013-03-08 Thread eugene . krissinel
Two months ago, CCP4 deployed a new viewer for annotated result reports (plots etc), which does not depend on browsers and java, exactly for reasons that you write about. Do you use 6.3.0 with updates, and if yes, does your question mean that the new viewer does not work for you? The viewer

Re: [ccp4bb] Is there an alternative to Java to view the (nice) plots in ccp4i ?

2013-03-08 Thread eugene . krissinel
Indeed there is a new viewer and it usually works. it would be nice to have specific feedback where it does not, against previous, browser-based, system But I also have pre 6.3.0 results that I need to view and somehow the ccp4i qtRviewer does not manage to load the results... I would

[ccp4bb] CCP4 Update 017

2013-03-05 Thread eugene . krissinel
with CCP4 release 6.3.0, therefore upgrade if necessary. Please report any bugs to c...@stfc.ac.ukmailto:c...@stfc.ac.uk Many thanks for using CCP4 Eugene Krissinel -- Scanned by iCritical.

Re: [ccp4bb] Qt PISA text copy?

2013-03-04 Thread eugene . krissinel
Dear Engin, QtPISA outputs the same textual information as the previous command-prompt routine, check File/Export plain text. What is probably confusing is that it does not export everything in one go, but rather precisely the portion that is currently displayed in the right-hand side of the

Re: [ccp4bb] Qt PISA text copy?

2013-03-04 Thread eugene . krissinel
Apologies, I'd like to retract my post, it is indeed that only general lists of interfaces and assemblies are exported in plain text. We will try to fix this as soon as feasible. Eugene On 4 Mar 2013, at 11:13, eugene.krissi...@stfc.ac.uk eugene.krissi...@stfc.ac.uk wrote: Dear Engin,

Re: [ccp4bb] protein dodecamer

2013-02-20 Thread eugene . krissinel
Check with PISA@EBI, it has database searches where you can fetch all dodecamers in the PDB Eugene On 20 Feb 2013, at 06:29, Hui Wang wrote: Dear all, I am looking for proteins that form a dodecameric ring structure (Not two rings of hexamer Nor tetrahedral distribution of subunit trimers).

Re: [ccp4bb] Thanks for the new graphical CCP4 installer

2013-02-15 Thread eugene . krissinel
Thank you Francois for positive feedback. Eugene On 15 Feb 2013, at 05:40, Francois Berenger wrote: It is easy to use and even nice looking. Regards, F. -- Scanned by iCritical.

Re: [ccp4bb] Thx...

2013-02-01 Thread eugene . krissinel
Thank you very much Bernhard. Feedbacks like yours have enormous encouraging effect on developers. Eugene. On 1 Feb 2013, at 00:02, Bernhard Rupp (Hofkristallrat a.D.) wrote: Hi Fellows from the programming department(s), I just had the pleasure to work with the new update mechanism and

Re: [ccp4bb] CCP4 Update 015

2013-01-26 Thread eugene . krissinel
Dear Boaz, If that was not done, it's an oversight. Surely this is possible, will have a look into. Thanks for reporting (but please use c...@stfc.ac.uk for future bug reports please), Eugene On 26 Jan 2013, at 14:00, Boaz Shaanan wrote: Dear Developers, As part of the wonderful work

Re: [ccp4bb] CCP4 Update 014

2013-01-20 Thread eugene . krissinel
Dear Kay, Many thanks for nice words! We appreciate feedback from all our users. Indeed, we expect that the update system will result in a lower frequency of releases. Yet, full-scale releases will be needed. A good analogy here are the update vs upgrade procedures in operating systems. An

[ccp4bb] ccp4 update

2013-01-16 Thread eugene . krissinel
Dear Andreas, Sorry for late response to your post and confusion with the updater. For technical reasons (Windows does not like names containing update :)), the updater was renamed into ccp4um (ccp4 update manager) and is found in $CCP4/bin. I hope this helps, Eugene Dear CCP4 maintainers,

Re: [ccp4bb] CCP4 package and update managers: relocating installations

2013-01-16 Thread eugene . krissinel
Dear Chris, Indeed, you cannot use Package Manager on Mac OSX for installing CCP4 in custom location, which is due to petty technicalities and pragmatism. However, CCP4 can be installed in non-standard locations with raw *.dmg's downloadable from our web site, which is supposed to be as easy

[ccp4bb] CCP4 Update 013

2013-01-11 Thread eugene . krissinel
, therefore upgrade if necessary. Please report any bugs to c...@stfc.ac.ukmailto:c...@stfc.ac.uk Many thanks for using CCP4. Eugene Krissinel -- Scanned by iCritical.

Re: [ccp4bb] Difference set of contacts

2013-01-06 Thread eugene . krissinel
CCP4 now has QtPISA, where the output is prettier than at the EBI :) Eugene On 6 Jan 2013, at 12:42, Eleanor Dodson wrote: pisa at the ebi will do this very nicely. Upload your pdb files. PISA is part of the CCP4 distribution too, but the EBI output is prettier Eleanor On 4 Jan 2013,

[ccp4bb] CCP4 6.3.0 update 012

2012-12-21 Thread eugene . krissinel
with CCP4 release 6.3.0, therefore upgrade if necessary. Please report any bugs to c...@stfc.ac.ukmailto:c...@stfc.ac.uk. Many thanks for using CCP4. CCP4 Core Team wishes you a very Merry Christmas and Happy New Year 2013! [cid:BC01B0FF-48A9-4F73-B598-537FAD429F22@rc-harwell.ac.uk] Eugene

[ccp4bb] New CCP4-6.3.0 bundles

2012-12-19 Thread eugene . krissinel
). In addition, the update contains fixes specific to Windows 8, therefore, the latest CCP4 6.3.0 bundle is installable on that system, too. Many thanks for using CCP4, Eugene Krissinel. -- Scanned by iCritical.

Re: [ccp4bb] Error in installation of CCP4-6.3.0

2012-12-17 Thread eugene . krissinel
that that directory is empty and retry 2) you experienced an accidental data corruption during download. Please just retry If, after doing (1) and (2), you still have the same problem, please contact me. Best regards, Eugene Krissinel. On 17 Dec 2012, at 10:38, Masaki UNNO wrote: Hi all I installed

[ccp4bb] CCP4 6.3.0 update 010

2012-12-10 Thread eugene . krissinel
/update_manual.html Note that auto-updates will work correctly only with CCP4 release 6.3.0, therefore upgrade if necessary. Please report any bugs to c...@stfc.ac.ukmailto:c...@stfc.ac.uk. Many thanks for using CCP4, Eugene Krissinel Andrey Lebedev -- Scanned by iCritical.

Re: [ccp4bb] fragment searching

2012-10-31 Thread eugene . krissinel
CCP4's gesamt should help you here. It can search a collection of PDB/mmCIF files for a structural match, any mainchain fragment with C-alphas would do. For searching through an archive, you need to use it off-line, from a terminal window. Run $CCP4/bin/gesamt without parameters, it will print

Re: [ccp4bb] CCP4superpose_only superpose interesting residues

2012-10-24 Thread eugene . krissinel
Ccp4's Gesamt (new algorithm, interfaced jointly with SSM in ccp4i) should do what you want -- Eugene From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Zhijie Li [zhijie...@utoronto.ca] Sent: Thursday, October 25, 2012 12:45 AM To: ccp4bb

Re: [ccp4bb] CCP4 update 6.3.0 006

2012-10-09 Thread eugene . krissinel
Dear Bill, You have not missed anything, we do not have a mechanism for delivering source code *updates* in automatic fashion as yet. Our statistics shows that source code distributions make only 2-3% of binary downloads, therefore, I hope that you would understand that we have to prioritise

Re: [ccp4bb] residues forming the surface of a cavity

2012-10-04 Thread eugene . krissinel
Try PISA -- Eugene On 4 Oct 2012, at 08:09, sreetama das wrote: Dear all, Is there any CCP4 module/ other software/ web server which can determine which particular residues form the surface of a pocket/ binding-site in a protein? Thanks in advance, sreetama -- Scanned by

Re: [ccp4bb] Coot Release 0.7 in CCP4 Software Update?

2012-10-01 Thread eugene . krissinel
Thanks for nice question. Currently, CCP4 update is applicable only to what is distributed as CCP4 core, which guarantees a definite location in $CCP4 directory. Also, updates are not supposed to deliver releases (upgrades), but rather smallish changes between them. Coot is not part of CCP4

Re: [ccp4bb] Coot Release 0.7 in CCP4 Software Update?

2012-10-01 Thread eugene . krissinel
We are thinking of including MG into core in one of future releases, probably by next summer. As to Coot, it will probably stay autonomous. Eugene On 1 Oct 2012, at 13:14, Dirk Kostrewa wrote: Dear Eugene, thank you for your kind reply and your explanation! Since the CCP4 download site

[ccp4bb] Joint EMBL-CCP4 training course in macromolecular crystallography

2012-09-30 Thread eugene . krissinel
. Pannu (Leiden), H. Powell (Cambridge), T. Schneider (Hamburg), T. Schwede (Basel), T. Wiegels (Hamburg). The organising committee - Michele Cianci, Johanna Kallio, Ronan Keegan, Eugene Krissinel, Victor Lamzin, Andrey Lebedev, Thomas Schneider -- Scanned by iCritical.

[ccp4bb] Joint EMBL-CCP4 training course in macromolecular crystallography

2012-09-25 Thread eugene . krissinel
electronically via the link http://www.embl-hamburg.de/training/events/2012/ESMAX-12/index.html The deadline for applications is October 1st, 2012. The organising committee - Michele Cianci, Johanna Kallio, Ronan Keegan, Eugene Krissinel, Victor Lamzin, Andrey Lebedev, Thomas Schneider -- Scanned

[ccp4bb] CCP4 Update

2012-09-06 Thread eugene . krissinel
of ccp4i window. If this does not work for you for any reason, please (re-)read update manual for details. If that does not help as well, please write to us. Thank you for using CCP4, Eugene Krissinel. -- Scanned by iCritical.

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