\def\Ang{\thinspace\AA} \def\Angsq{\Ang$^2$} \def\percent{\thinspace\%} % \magnification = \magstep1 \font\bfbigten=cmbx10 scaled\magstep1 \font\bfbignine=cmbx9 scaled\magstep1 \font\itbigten=cmbxti10 scaled\magstep1 \font\scbig=cmbx7 scaled\magstep1 \font\sc=cmr7 \font\scl=cmr7 scaled\magstep1 \hoffset .46 true cm \voffset .46 true cm \hsize 16.0 true cm \vsize 23.0 true cm % % \baselineskip=12pt \normalbaselineskip=12pt % \outer\def\section#1\par{\vskip0pt plus.3\vsize\penalty-250 \vskip0pt plus-.3\vsize\bigskip\vskip\parskip \message{#1}\centerline{\bf#1}\nobreak\smallskip} % \outer\def\subsection #1 #2\par{\medskip\centerline{#1 \it#2}\nobreak\smallskip} % \outer\def\subsubsection #1 #2\par{\medskip\leftline{#1 \it#2}\nobreak\smallskip} %\raggedright \centerline{\bf MINUTES OF A MEETING OF WORKING GROUP 2 OF CCP4} \centerline{\bf WHICH WAS HELD AT BIRKBECK COLLEGE LONDON} \centerline{\bf on the 9th of January 1991} \bigskip \noindent Present: \medskip $$\vcenter{ \halign{#\hfil&\qquad#\hfil\cr David Rice (Chairman) &Sheffield University\cr Don Akrigg &Leeds University\cr David Blow &Imperial College\cr Peter Brick &Imperial College\cr Peter Daly &Daresbury Laboratory\cr Phil Evans &MRC, Cambridge\cr Jim Raftery &Manchester University\cr Paul Taylor &Edinburgh University\cr Garry Taylor &Bath University\cr Ian Tickle &Birkbeck College\cr Francesca Young &University of Glasgow\cr Wojciech Wolf (Secretary)&Daresbury Laboratory\cr }}$$ \bigskip Apologies from Ian Clifton, Kim Henrick and Eleanor Dodson. \bigskip {\it 1. The minutes of the meeting of 26th September 1990 were agreed.} \medskip {\it 2. Working Group 1 representative in the meeting.} \medskip The Chairman welcomed to the meeting Professor David Blow Chairman of the Working Group 1. \medskip {\it 3. New Secretary to CCP4} \medskip The Chairman welcomed Dr. Wojciech Wolf to the meeting as the new Secretary of the CCP4. \medskip {\it 4. 1991 Study Weekend} \medskip The final programme was outlined by Phil Evans for this year's study weekend. R. Huber and M. Brzozowski were not able to come. M. Brzozowski was replaced by I. Drenth. Sufficient funds were available this year to subsidize all those who had applied for funding, including several overseas students. It was agreed that the standard student subsidy should include fee and one night accommodation at Daresbury. Jim Raftery expressed concern that a precedent may be set in supporting all overseas students that apply for funding, but it was agreed that requests for subsidy were to be considered separately each year and that this year the available resources allow all who applied to be offered support. The general question of the use of the CCP4 funds was also considered and David Blow suggested that the income from ex-gratia payments should roughly match the expenses of running the study weekend. Re-prints of proceedings from the previous study weekends and their cost (300 copies is about 2500 Pounds) were also considered and it was agreed that once stocks had fallen below 50 a charge of 10 Pounds or a Xerox costs should be made. The final details are to be decided at the next meeting. David Blow suggested the proceedings were published in volumes. A suggestion of Wojciech Wolf to advertize basic copies at the Study Weekend was rejected until the cost had been worked out. Phil Evans raised the point of over subscription to the Study Weekend and it was decided that the organizers should make the selection once all applications had been received. \bigskip {\it 5. Collaboration between the NSF/San Diego Group and the SERC/CCP4} \medskip David Rice reported that he had sent a letter to Dr. Lynn TenEyck outlying the points of collaboration that the working group agreed to be beneficial (see last meeting minutes). Copy of the letter is attached to the minutes. Phil Evans pointed out that the collaboration with San Diego group is set up for three years and the ESF group has finance also for three years. David Wild (EMBL Heidelberg) is arranging a meeting at EMBL Heidelberg on the keywording and user interfaces using X-windows to the CCP4 program suite in 10th - 18th of February. It is expected that also Lynn TenEyck will come to this meeting. This workshop should provide a toolkit for the interface and also allows to modify some of the programs. \bigskip {\it 6. ESF/CCP4 Meeting in Hamburg} \medskip Phil Evans reported on the Hamburg Meeting on the 1st December 1990. The major point of this Meeting was to discuss the format of the MTZ files. Peter Daly has re-written the lowest level call routines in C. They seem to provide a significant improvement of the execution time when work under UNIX. Sandra McLaughlin spent a week in Cambridge simplifying MTZ routines. She started technical testing and is going to send these routines to the volunteers to incorporate them into programs. She asks for volunteers who would like to be involved in this work. At present the FFT, GENSFC(GENMTZ) and RSTATS were changed but all the other CCP4 programs using old LCF routines should also be changed. Phil Evans suggested he would organize the workshop at Cambridge early in March to speed up this work. \bigskip {\it 6. Commercial Distribution of the CCP4} \medskip Peter Daly reported that Daresbury Research Services have taken an interest in the distribution of the CCP4 to commercial users but no action is planned in this financial year. A further point regarding training in the use of the suite was rejected by the group as not being a function of the CCP4. However, personal consultations in this matter were approved as a matter of individual concern. David Rice suggested to create a list of people who could eventually provide these consultations or organize trainings. Ian Tickle pointed out that these should not be a regular training in crystallography. Francesca Young suggested that the biggest difficulty in using the CCP4 was getting the data in !!! Some companies have no access to the info-server or simply do not use it as a corporate policy regarding virus infection. The amount of ex-gratia payments for providing the update of suite on magnetic media for commercial users was also discussed. The group is to recommend a join fee of 4000 Pounds for both the VMS and UNIX versions of the program and then an update fee of 2000 Pounds which entitles the company to two update tapes, further tapes would cost 250 Pounds each. The Secretary was asked to discuss this with the Working Group 1 during the Study Weekend. The offer of Lynn Ten- Eyck to distribute CCP4 in the USA should not include commercial users. The meeting came to the conclusion that the distribution of the major new release of the CCP4 needs further discussions. \bigskip {\it 7. CCP4 Funds} \medskip Peter Daly and Wojciech Wolf asked for clarification of how the funds could be spent and for the lines of communication for these. It was agreed that travel within the UK, buying tapes etc. were regarded as a running costs and could be used as and when they occur. The meeting encouraged Wojciech Wolf to visit and to maintain close contacts with the protein crystallography groups in the UK. CCP4 funds should be used for this propose. Overseas travel was generally known in advance and discussed at Working Group 2 meetings eg. Heidelberg workshop, but for a short notice it was recommended that the approval of the Chairman of the Working Group 1 was sought. The cost of a new disc for the info-server was considered a suitable purchase and the Secretary was asked to provide a suitable case to be presented, with approval of the Working Group 2, at the meeting of the Working Group 1 this year. \bigskip {\it 8. Group Reports} \medskip Phil Evans reported a program (MAPEXCHANGE) to change the map format from ASCII to binary and reverse. Program is now available from Daresbury. MAPBRICK can read directly ASCII or binary files now. Also some long-standing bugs were corrected in his FRODO, most recent version is 4.4 now. Phil Evans pointed out the great value of A. Jones' program O, particularly during preliminary stages of structure determination. He reported problems with FFTKW using space groups 17 and 20 and the density generation part of GENSFC. He also has a new POLARRFN but the latter is not yet available for distribution. Peter Daly reported his work on diskio routines and Kim Henrick work on MOSFILM package which is now available under UNIX. \bigskip {\it 9. Suggestion for the next Study Weekend} \medskip The following topics were suggested: molecular graphic, improvement of electron density maps, data collection, refinement, molecular replacement, crystallization. \bigskip {\scl A date for the next meeting was set for Wednesday the 10th of April 1991, at York University Department of Chemistry, for 11-30 am.} \bigskip \medskip \centerline {W. Wolf} \centerline{(Secretary)} \bye