The Minutes of the CCP4 WG2 meeting at York Wed. Jan. 24 2001 at 11.30 am ------------------------------------------- Present: Phil Evans (Chairman) MRC, Cambridge Eleanor Dodson York Quan Hao De Montfort Shelia Gover Oxford Kevin Cowtan York Alun Ashton Daresbury/CCP4 Martyn Winn Daresbury/CCP4 Jan White Sheffield Dusan Turk Ljubljana Paul Emsley Glasgow Liz Potterton York/CCP4 Charles Ballard Daresbury/CCP4 Maria Turkenburg York/CCP4 James Raftery Manchester Garib Murshudov York Peter Briggs Daresbury/CCP4 Alexei Vagin York Eugene Krissmel EBI/Cambridge/CCP4 Rasmus Fogh CCPn/Cambridge Dave Stuart Oxford Keith Wilson York Robert Esnouf Oxford Ian Tickle Birkbeck Rob Middleton RAL Christine Cardin Reading Appologies: Sue Bailey, Dave Brown, Tadeusz Skarzynski, Nicholas Keep, James Nicholson, Jim Naismith, Lindsay Sawyer, Peter Moody 1. Minutes of meeting of 27-9-00 and matters arising. Chairman -------------------------------------------------------------------- 2. Study Weedend 2002 D.Stuart/K.Wilson/R.Esnouf -------------------------------------------------------------------- 4-5 January, 2002. Verbal agreement with York University. WG1 suggestion: Automation / High Throughput Methods organisors: D. Stuart, K. Wilson, and R. Esnouf Proposed that the study weekend would cover the technical aspects of automation and high throughput methods. A preliminary list of possible speakers was presented. A conscious decision was made by the organisers to try not to invite speakers who had given presentations at the 2001 study weekend. Topics: Bioinformatics / Target Selection Expression / Protein Production Other Techniques (NMR) Crystallisation Data Collection Processing Phasing Refinement / Model Building The outline was approved, although it was felt that the program may be excessive. A strong CCP4 talk was required. 3. Presentation on the GRID R.Middleton (RAL) -------------------------------------------------------------------- Presentation background on the GRID developments taking place in high energy physics. -based on the Globus Toolkit. Custom solutions, but expect general solutions to eventually be available. -very useful for data archives: genomics, proteomics -GRID enables virtual organisations. Some skepticism was expressed about the usefulness of the GRID in PX . Particulary that the working data was not very large and computationally expensive calculations were not required. ( not the case for direct methods). Interest was expressed in use of idle clockcycles for calculations on a distributed network. Security fears were raised given the requirement to tunnel through firewalls. 4. Release of CCP4 4.1 P.Briggs -------------------------------------------------------------------- Release delayed, expected within the next week. 5. Distribution of the Suite M.Winn -------------------------------------------------------------------- Martyn suggested that the libraries be periodically updated, seperately from the suite release, to allow developers to work with the latest version of the libraries. This would prevent the sort of problems encountered by Harry Powell with Mosflm, were a Mosflm release was made that required the libraries from v4.1. This was agreed by WG2. 6. New Coordinate Libraries E.Krissmel -------------------------------------------------------------------- Progress reported, including the ability of the libraries to read general CIF, and a portable binary format. There is, however, an issue with CIF "dialects" (different field names and relations). Work in progress includes the import of functionality from programs to the library, eg CONTACT and PDBSET. The functionality includes atom selection by various criteria. CONTACT and PDBSET version now work with CIF. Eugene reported that the FORTAN API was equivalent to RWBROOK. The C API was more extensive. Winn: will the library be ready for an intermediary release in, say June. Krissmel: Yes. 7. Changes to Reflection Libraries M.Winn/K.Cowtan -------------------------------------------------------------------- MTZLIB has been rewritten in C, with a FORTRAN API. Kevin has produced CLIPPER, written in C++, which extends mtz. It will use CMTZ to read the current mtz files. Kevin: requests that the letter C be reserved for covariances in the mtz notation. Agreed. Kevin: Airlie McCoy's new program will incorporate GPL routines, and therefore will also be GPLed. This in incompatable with the CCP4 license. Kevin suggested minor changes that would bring the two licenses closer into line, replacing the need to notify CCP4 of any changes to the software, with the need to notify the community. Suggested changes included for v4.1 8. AstexViewer Demo I.Tickle -------------------------------------------------------------------- Java program for viewing protein/ligand complexes, written by Mike Harshorn of Astex. Astex may license the software to be distributed along with CCP4 in bytecode form. The source code would only be available to CCP4 programmers and selected developers. Astex may require that their logo be displayed along with the software, but this is still being negotiated. The program runs under JDK and JVM (java enabled browser). Only limited documentation exists. It is unclear if there will be any further development. No support would be available from Mike. General: interest was expressed, especially given the time delay in the availability of the CCP4 3d-viewer. bytecode, compile once use anywhere, was liked concern was voiced about the advertising of a commercial company. It was not known if this would be a problem. It was agreed that CCP4 should continue to investigate that inclusion of AstexViewer into the suite. 9. Demo of MAIN D.Turk -------------------------------------------------------------------- The MAIN program was demonstrated. 10. Date of next meeting -------------------------------------------------------------------- 6th June 2001, Birkbeck. 11. Any-Other-Business -------------------------------------------------------------------- Chairman: Sue Bailey is leaving CCP4 after 8 years. He would like to express appreciation for her work. Dave Brown (admin. secretary) is retiring. Thanks Dave. Ashton: the proceedings of the study weekend cost stg 25, which with 400+ attending is expensive. He would like to investigate the use of CDs, which are cheaper at stg 5. Alun is getting CDs for the Daresbury Data Collection Workshop. Further, he is asking Acta D to raise the regulations on the CCP4 study weekends online, so that people who have not subscribed to Acta D can read them. It may be possible to include additional information on the CDs, including the list of participants and the CCP4 newsletter. People may still purchase directly from the IUCr. Suggested HTML/pdf formats. Some objections were raised as people prefer printed copies Emsley: why publish in Acta D. Cowtan: speakers prefer refereed journals, and it makes the proceedings easier to obtain outside the UK. Alun was given permition to investigate further.