Re: [ccp4bb] problems with molprobity in coot

2009-10-12 Thread Paul Emsley
Thomas Cleveland wrote: I just looked at the source code for "reduce." It seems there is a global variable that gets returned from main(), ReturnCodeGlobal, which is set to 0 by default. However, further down in the code is this (in the "processPDBfile" function): // adjust cliques s

Re: [ccp4bb] scala maxbat compile problems

2009-10-12 Thread jp d
hi, thanks replying to another question the gfortran version is: 4:4.2.3-1ubuntu6 i modified maxbat in scala_/parameter.fh ./configure and make however, modifying the configure file to include -mcmodel=medium does indeed fix the problem thanks very much jpd --- On Sun, 10/11/09, Kay Diederichs

Re: [ccp4bb] problems with molprobity in coot

2009-10-12 Thread Thomas Cleveland
Paul, I just looked at the source code for "reduce." It seems there is a global variable that gets returned from main(), ReturnCodeGlobal, which is set to 0 by default. However, further down in the code is this (in the "processPDBfile" function): // adjust cliques std::list< std::list

Re: [ccp4bb] problems with molprobity in coot

2009-10-12 Thread Thomas Cleveland
Bernhard, I have tried this using several versions of coot. I tried it first in the coot that came packaged with ccp4 (Coot 0.5.2). I then tried WinCoot-0.6-pre-1-revision-2411, which is one of the later revisions of 0.6-pre, just to see if a more recent version would work. As far as I can tell

Re: [ccp4bb] Refmac5 open failed

2009-10-12 Thread norman . stein
Dear Alena Windows doesn't like filenames which contain colons ( in this case the time and date separators in the harvest file name). The solution is to switch off harvesting ('Do not create harvest file' option in the gui), or change the harvest dataset name. For a little more detail, please see

Re: [ccp4bb] Refmac5 open failed

2009-10-12 Thread Flip Hoedemaeker
Hi Stsiapanava, It is looking for this file on the F: drive, is this a network drive, or an external disk? Can you confirm that the folders mentioned are present and that you have write access to them? Flip Stsiapanava Alena wrote: Dear CCP4-Experts, I'd like to ask you to help me to solve

[ccp4bb] Group Leader Position Macromolecular Crystallography available at Swiss Light Source (SLS)

2009-10-12 Thread Clemens Schulze-Briese
The Paul Scherrer Institute is with 1300 employees the largest research centre for the natural and engineering sciences in Switzerland and a worldwide leading user laboratory. Its research activities are concentrated on the three main topics of solid-state physics, energy and environmental

[ccp4bb] Refmac5 open failed

2009-10-12 Thread Stsiapanava Alena
Dear CCP4-Experts, I'd like to ask you to help me to solve next problem. When I use Refmac5 (version 5.5.0102, ccp4 6.1 on Windows XP) initially program runs well but at the end it fails with report: $TEXT:Result: $$ Final results $$ InitialFinal R factor

[ccp4bb] job posting (do not reply to me!)

2009-10-12 Thread Vellieux Frederic
I don't think this has been placed on the bb yet. Please do not reply to me. From: Liviu Movileanu [mailto:lmovi...@physics.syr.edu] Sent: Sun 11-Oct-09 20:16 Subject: openings/request for help Dear colleague: I am trying to fill a couple of postdoctoral positions in the area of single-molecule

[ccp4bb] SLS PX Beamline Proposals: Deadline is approaching!

2009-10-12 Thread Mueller Stefan
Dear Colleagues, Call is open for proposals for the PX (Protein Crystallography) beamlines of the Swiss Light Source, SLS. Deadline for proposal submission: Thursday, October 15, 2009 (00:00 (midnight)). Submission: All submissions will be handled by the SLS Digital Users Office (DUO) /contac

Re: [ccp4bb] [off-topic] new initiative for science TV

2009-10-12 Thread Simon Kolstoe
Hi Fred & Seb, It might be slightly different in France, however in the UK a basic education in science is one of the best career steps someone can take (up to degree level). Granted staying in academic research is not as easy as moving into industry, but in the schools work I have done I

[ccp4bb]

2009-10-12 Thread Eleanor Dodson
Vandana Kukshal wrote: hi i am solving one structure in which after refinement i got R factor=27 and R free =27.7 i want to know that is it correct or i did some over refinment the Resolution is 3.0 A That is surprising! Is the NCS present? Eleanor

Re: [ccp4bb] [off-topic] new initiative for science TV

2009-10-12 Thread bas
Fred, it's not my intention to engage in any sort of discussion here about the usefulness of science, in particular because I think we can all agree on that one. The point I was trying to make is that if young people in countries like France turn away from science, this might not be because they