Minutes of the Working Group 2 Meeting -------------------------------------- Thursday July 3rd 1997, University of York ------------------------------------------- Present: Phil Evans (Chairman) MRC, Cambridge Martyn Winn Daresbury/CCP4 Ian Tickle Birkbeck Christine Cardin Reading Sue Bailey (CCP4 Secretary) Daresbury/CCP4 Fred Vellieux IBS/Grenoble Alexei Vagin York Garib Murshudov York/CCP4 Adam Ralph Daresbury/CCP4 Alun Ashton Daresbury/CCP4 Eleanor Dodson York Steve Yewdall Edinburgh Jim Raftery Manchester Paul Holden Bristol Joe Jager Leeds Cameron Dunn Bath Liz Potterton York/CCP4 Yao Jia-xing York/CCP4 David Waller Sheffield Kwvin Cowtan York Sheila Gover Oxford Apologies: Jim Naismith, Peter Moody, Tadeusz Skarzynski, Misha Isupov 1) Minutes of meeting of 24-4-97 and matters arising None 2) Study Weekend '98 - Date - 9/10 Jan Venue - Reading - Topic Databases and their use by crystallographers Organiser(s) - Judith Murray-Rust, Liz Potterton, Ben Luisi The meeting was told of the present outline and list of invited speakers and the meeting agreed that good progress was being made. Points raised by members were a need to cover topics such as sequence and Motif DB, making dictionaries form small molecule DB, models for MR, DB in density fitting, crystallisation DB and derivative DB (CYCLOPS?), Metal Binding DB and possibly a case study using the CSB. It was also suggested to invite someone to give an overall review of DB. It was also suggested that speakers were to be encouraged to give demonstrations of their work during their presentation. 3) Results from finding heavy atoms in MAD datasets Yao reported that REVISE would soon be available through CCP4 along with RANTAN which would soon be converted to be able to take MTZ files. These programs would be used in conjunction with ECALC - would be modified if needed - or with software from Rob Blessing. 4) Recent progress on REFMAC Garib described advances in rigid body refinement and anisotropic temperature factor refinement. 7) Refinement workshop Eleanor reported that the workshop now has a full set of students and that a way of making the notes from the meting more available would be investigated. 8) Report from discussion group on co-ordinate format for CCP4 The members decided that CCP4 should adopt an mmCIF-like format as the future working format for CCP4, as recommended by members of the discussion group. Following the distribution of a disscusion document by Adam (see attached) the meeting decided that any major changes to library routines (eg changing of argument list) should result in a new routine. It was further decided that the implemementation of the new co-ordinate reading subroutines needed further disscusion. 5) GUI update The recent release of version 0.2 of the CCP4 GUI was well received by all who tried the program. Features that resulted in people getting stuck in the GUI would soon be ironed out and released as version 0.3 . Liz was very grateful for the feedback given so far and pointed out that people can use the comment button to email any errors to her immediately - no matter how small the problem! Stack dumps of any crashes would also be useful. The next developments on the GUI will be an auto note book utility, remote or batching features, a graphical utility and communication with RasMol. 6) Program Suite Progress towards next release (V3.3) will result in the removal of deriv, planes, superpose. Postref, abscale, rotavata,and agrovata to be moved into unsupported ROTAPREP to be re written. Also maybe CORDCONV. It was also suggested that several of the unsupported programs (eg areaimol) could be revised and incorporated into supported. 9) Date of next meeting Wednesday September 24 1997 at Birkbeck College, London Alun