Minutes of the Working Group 2 Meeting Wednesday May 5th 1999, Birkbeck College Present: Phil Evans (Chairman) MRC, Cambridge Liz Potterton York Kay Wilkinson Bristol Martyn Winn Daresbury/CCP4 Eleanor Dodson York Ian Tickle Birkbeck Jan White Sheffield Harry Powell MRC, Cambridge Kim Henrick EBI Tadeusz Skavzynski Glaxo Wellcome Chris Gilmore Glasgow Jim Raftery Manchester Sheila Gover Oxford Christine Cardin Reading Helen Saibil Birkbeck Julie Wilson York Sue Bailey Daresbury/CCP4 Peter Briggs Daresbury/CCP4 Alun Ashton Daresbury/CCP4 David Brown Daresbury/CCP4 Apologies: Peter Keller, Peter Moody, Misha Isupov, Lindsay Sawyer, Jonathan Grimes, Kevin Cowtan, Bart Hazes and Brian Sutton. 1. Minutes of the meeting of 27th Jan 99 and matters arising The minutes were accepted and the following items were discussed a) Study weekend Jan 00 - e-mail addresses did not always show the location and were prone to be incorrect. We will show the affiliation and an e-mail address in the delegates list. b) AMoRe - Eleanor was working on it but could not promise to produce documentation for it. c) IMAGEcif - Phil had printed out a web page and a common image format was being discussed. Kim said that the IUCr Congress in Glasgow could give the opportunity for the finalisation of the standard to be used. d) PROTIN - this would not be updated since the next version of REFMAC will use Alexei's program MAKECIF instead, which uses a new dictionary based on mmSIF. 2. CCP4 Workshop at IUCr99 The workshop was arranged for August 4 in the Alsh Theatre from 10am to 4pm with a programme similar to the Prague workshop. Registration would be handled at DL via the web and limited to 100. No fee would be charged as CCP4 would bear the costs. Chris Gi lmore suggested the catering should be arranged direct with the contract caterers. 3. Seminars for program developers. Garib proposed that occasional seminars, agreed by WG1, should be arranged and be open invitation. He would look after the organisation and suggested they be posted on ccp4bb. July in York was noted as a possibility. T&S would be paid to participants. 4. Implementation of Harvesting in CCP4 software. Kim had been unable to progress this matter during the last 6 months. He would attempt to finish it off in the next couple of weeks. October 1st was given for the implementation of the project and dataset names. He added that deposition would follow Autod ep and that ADIT was still to be developed. On June 1st BNL would disappear and the Ftp address for people downloading data held in the PDB would change as of today. ADIT might not be running in Europe but CNS can be used by adding macros and then through ADIT. SCALA and MOSFLM on CCP4 would be completed soon. Kim stated that it was up to CCP4 to decide how and to what timescale harvesting was to be implemented. Testing had only been done by Kim in house. Phil said he would like to run it at Cambridge. 5. Progress with NT port. Alun reported that little progress had been made since the last WG2 meeting. Stage 1 had been introduced today with low level library routines. It was asked if the old libraries could be replaced instead of being updated. St Andrews, Oxford and Cambridge were known to be heavy NT users. Phil offered to investigate the possibility of any spare programmer effort. 6. CCP4 Study Weekend. Date - Jan 7-8 Venue - York University Topic - Low Resolution Phasing Organisers - Helen Saibil, Jonathan Grimes and Julie Wilson General discussion took place on the topics to be included and the speakers best suited to enhance the subject matter. It was emphasised that speakers should be instructed to speak about what we want not what they want and to produce a manuscript as a con dition of speaking. Helen and Julie mapped out a basic programme for the 2 days and would be happy to receive comments by e-mail at H.Saibil@cryst.bbk.ac.uk or J.Wilson@yorvic.york.ac.uk respectively. 7. Suite issues. It was said that SFTOOLS could replace a number of MTZ Jiffy tools. It was agreed that the issue would be resolved at the next seminar. FAQ's was considered a poorly used facility. It contained mostly installation info and was so out of date to be misleading. Would a search engine to look into documentation be more useful. Kim suggested that all CCP4 Ascii files should be indexed. He woul d send the relevant information to Alun. 8. GUI update. Liz said that a version was available before Easter and that 120 sites had downloaded the GUI. Phil announced that the SCALA interface was now working. The BB could announce availablity and a point release with a bug fix could be announced shortly. Liz sa id that a lot of Japan, US and most UK sites have taken it but not many Europeans. It was proposed to extend programs in the existing GUI, SFTOOLS could be improved in its use and interfaces to non-CCP4 programs, SHELX and the possibility of changing jobs. An edit facility for CCIF files would be a major project. For more info see http:www.yorvic.york.ac.uk/~lizp/future_work.html 9. Progress with REFMAC. A Beta release from Garib was planned for mid-June and would include 2 or 2 1/2 new features. TLS parameters had been refined by themselves and there was movement to a new dictionary. There had been problems with Alexei's program. 10. Progress with MOSFLM. Harry reported there had been problems with Fourier indexing which was very sensitive to the value of the crystal-to-film distance. MOSFLM now uses least-squares refinement and so is more robust. In HTML, the user guide was being updated and will go out w ith the next release of MOSFLM. Sue said that a suggestion had been made to distribute MOSFLM from DL. 11. Progress with CCIF. Martyn had developed an intermediate library but required feedback. Eleanor offered to help. For more info see http://www.dl.ac.uk/CCP/CCP4/dev/cif/newformat.html 12. Date of the next meeting. Wednesday 29th September at York University.