\documentstyle[12pt,a4]{article} % pre-amble to re-set sytle options \headheight 0mm % No header text \headsep 0mm % No distance between header and body of text \parindent 0mm % No paragraph indentation \parskip 5mm % Size of gap between paragraphs % end of pre-amble \begin{document} \begin{center} {\normalsize\bf MINUTES OF THE WORKING GROUP 2 MEETING OF CCP4} \\ {\normalsize\bf HELD AT YORK UNIVERSITY ON 6 NOVEMBER 1991} \end{center} \\ \begin{tabular}{ll} \it{Present:} & \\ & \\ David Rice (Chairman) & Sheffiled University \\ David Blow & Imperial College \\ Phil Evans & MRC, Cambridge \\ Eleanor Dodson & York University \\ Sheila Gover & Oxford University \\ Suhail Islam & Imp. Cancer Res. Fund \\ Stephen Harrop & Manchester Ubiversity \\ Kim Henrick & MRC, Cambridge \\ Paul Holden & Bristol University \\ Don Akrigg & Leeds University \\ Peter Daly & Daresbury Laboratory \\ Sandra McLaughlin & EMBL, Hamburg \\ Peter Brick & Imperial College \\ Ian Tickle & Birkbeck College \\ Wojciech Rypniewski & EMBL, Hamburg \\ Ian Zelinka & York University \\ Wojciech Wolf (Secretary) & Daresbury Laboratory \end{tabular} 1. {\it Minutes of the previous meeting} The minutes of the meeting of 12th June 1991 were agreed. 2. {\it Matters Arising} David Rice proposed to include two additional items on the agenda. The colaboration with Lynn Ten Eyck group in San Diego and the way of spending the CCP4 income from the commercial distribution of the program 3. {\it Collaboration with Lynn Ten Eyck} David Blow reported that he telephoned Lynn Ten Eyck to check whether he is still interested in collaboration with CCP4. During this converstion Lynn expressed his serious interest in developing and distributing CCP4 in USA. He pointed out the increasing interest of American crystallographers in using CCP4. Lynn said that there is no resource problem on his side. David Rice briefly summarized history of CCP4 contacts with Lynn. He asked the meeting whether we should specified a new list of priorities for collaboration with San Diego. He indicated that for example there are not enough information available about the changes in the UNIX version of the suite. Eleanor Dodson reported that during Heidelberg meeting which was attended by Lynn he practically did not expressed any interest in active changes in the CCP4 suite except for graphic interface. Eleanor suggested collaboration with Phil Bourne rather than with Lynn. Phil Evans pointed out that Lynn should take initiative, take programs as they are and suggest what he intends to do. At present stage with MTZ version almost ready for distribution CCP4 overcome most of the difficulties and Lynn help is much less needed then previously. Sandra McLaughlin indicated that Lynn grant to develop new crystallographic package was granted for three years only and now should slowly aproach an end. The feeling of the meeting was that in present circumstances collaboration is more in Lynn Ten Eyck then CCP4 interest and CCP4 should wait for his initiative. Meeting was also against giving San Diego the right to distribute CCP4 suite to American users. 4. {\it Phil Bourne's Crystallographic Workbench } Eleanor Dodson described his program and stated that Phil was interested in including all CCP4 code into his Workbench. Eleanor pointed out that CCP4 code which is currently used by Phil is far behind the current CCP4 version. She indicated that CCP4 should supplied him the most up to date version of the suite. Eleanor however also pointed out that Phil is interested in selling his Workbench to Polygen. There was some discussion what should be CCP4 policy in this case. The final conclusion was that we should invite Phil to one of the WG2 meeting to discuss this problem with him. There was also expressed concern about the CCP4 rights to the software developed by Ian Zelinka at York. Ian's contract is funded by Glaxo. 4. {\it CCP4 income from commercial distribution of the program} David Blow indicated that CCP4 should encourage non academic users to subscribe CCP4 on a regular basis. This should give company the right to obtain one copy and one update of the suite per year. The meeting agreed with this suggestion and indicated that we should not allow to use software outside the company. The telephone advice should be free but consultations should be charged on a per visit basis. There should not be guarantee for the software and the annual subscription charge was set up to be \pounds3000 for the next year. David Blow pointed out that Glaxo UK already indicated interest in annual subscription. Discussion then turned out on the future income from the distribution of the new release of CCP4. Phil Evans indicated that substantial amount of work on the new release was done under auspices of ESF Network on the Crystallography of Biological Macromolecules. Under present arrangements ESF has secured funding until 1993. He suggested that if in the future ESF financing would be in jeopardy CCP4 can provide some financial assitance to the Network. Kim Henrick pointed out that it is much easier to administrate if the money are allocated at Daresbury. Wojciech Wolf indicated that at present all the income from commercial distribution is spent on subsidising the annual study weekend, which is beneficial also for non British students. Last year almost one third of participants were from abroad. CCP4 supported all European participants who applied for such support. The current CCP4 running costs are covered by SERC grant rather than by income from commercial distribution of the software. Cost of the workshops is met together by CCP4 and ESF. The meeting strongly supported the idea of keeping money at Daresbury. Daresbury should act as a centre to which people can apply for CCP4 support. It is difficult to predict the income level from commercial distribution in the future, particularly after new release of CCP4. The feeling of the meeting was that it is prematurate to decide about dividing this income between CCP4 and ESF. Money should be used to subsidy Study Weekends with signifficant part devoted to sponsor overseas European students rather then directly divided beetwen CCP4 and ESF. The situation can however be revewed in the future, if neccesary. 5. {\it The 1992 Study Weekend} Wojciech Wolf distributed a list of speakers and a provisional costing based on breakeven attendance of 200 delegates and 20 speakers. Both program and a costing have been accepted. Meeting agreed to use CCP4 funds to participate in 25\% cost of purchase the electronic foil projector which can directly transmite pictures to the close circut tv network. 6. {\it Heavy atom data bank} Dr. Suhail Islam (Imperial Cancer Research Fund, London) described heavy atom data bank. The bank contains experimantal soaking conditions, atomic configurations around heavy atom sites,references and deatils of compound which were used to produce heavy atom derivatives for appx. 320 proteins, of which only 120 were deposited in Protein Data Bank. Dr. Islam suggested to distribute the data bank together with CCP4 suite academic users. Distribution of the bank to non academic users will be controlled by the developers. It was agreed that in January Dr. Islam will deposite the final version of the bank and will be suppling CCP4 with updates which then will be including to the distributed version. David Rice suggested to include informations about phasing power into the bank. 7. {\it CCP4/ESF Newsletter} Wojciech Wolf asked for contributions to the new edition of CCP4/ESF Newsletter. The new deadline for contributions was set up on 15th of February 1992. 8. {\it ESF/CCP4 orkshop in Cambridge} Phil Evans reported on the workshop which was held in Cambridge 30.09 - 4.10. He presented a list of programs which were fully converted: LCF2MTZ, MTZDUMP,A2MTZ, MTZ2A,MTZ2SHELX,F2MTZ, SORTMTZ, ROTAVATA,AGROVATA,ABSURD,TRUNCATE, WILSON,HKLPLOT, CADMTZ,MTZUTILS,MTZUTILS.ZONE, RSTATS,ANISOSC,SIGMAA,FFTKW, SFALL,GENSFC, POLARRFN,ALMN,MERLOT,TFSGEN,TFPART,RSEARCH. The main change made during the workshop was following Peter Brick suggestion abolishing the S column in new reflection format file. LCFEDIT was not converted and there is a need for program MTZ2LCF. REFINE is gone in new version. We should use SFALL for generating structure factors. It should replace GENSFC in the future. Phil modified FFT and EXTEND so they work more automatic now. FFT works with defaults and EXTEND estimates molecule boundaries automatically. Kim adressed the question which auxilary programs not using MTZ should be included into new release. Wojciech Wolf indicated that each program should be accompanied with data and output example. Phil asked for tidying up the suite and for making use of all converted programs. Testing is now the most important target. Eleanor indicated that documentation is far behind the programs. She also pointed out that to avoid confusionafter making even small changes in MTZ subroutines the whole suite should be recompiled again. Don Akrigg raised the question on which platform MTZ routines were tested on. Sandra answered that they were tested on Alliant, Convex, Vax VMS, DEC Ultrix stations and Sillicon Graphic. Sandra volunteered to put the new CCP4 release on VMS platform. Peter Daly reported that David Wild is also keen on doing this in Heidelberg. Peter Brick asked for short instruction how to compile MTZ stuff under VMS. After some discussion it was agreed that VMS version should be kept changing according to UNIX version. 9. {\it Any Other Business} There was some discussion about feasibility of setting anonymous FTP at Daresbury. The final conclusion was that only registered users should be allowed to make use of it. Meeting also allow Gert Vriend (EMBL Heidelberg) to include CCP4 map routines into his package WHAT_IF. 10. {\it Venue and date of next meeting} {\sc\small A date for the next meeting was set for Wednesday 12th of February, at Birkbeck College, 11-30 am.} \bigskip \medskip \centerline{W. Wolf (Secretary)} \end{document} % End document