\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 1 OF CCP4} \centerline{\bf WHICH WAS HELD AT DARESBURY ON 26th January 1990} \bigskip \noindent Present: \medskip $$\vcenter{ \halign{#\hfil&\qquad#\hfil\cr Professor D. Blow (Chairman)&Imperial College \cr Dr P. Artymiuk&University of Sheffield \cr Professor T. Blundell&Birkbeck College \cr Mr I. Clifton&University of Oxford \cr Professor G. Dodson&University of York \cr Professor N. Isaacs&University of Glasgow \cr Dr P. Lindley&Birkbeck College \cr Dr H. Muirhead&University of Bristol \cr Dr C. Nave&Daresbury Laboratory \cr Professor A.C.T. North&University of Leeds \cr Dr J. Raftery&University of Manchester \cr Dr D. Rice&University of Sheffield \cr Dr L. Sawyer&University of Edinburgh \cr Kim Henrick (Secretary)&Daresbury Laboratory\cr }}$$ \bigskip {\bf Note.} \medskip The meeting was postponed from 9 am because of adverse travel conditions. Dr Evans (MRC Cambridge) and Dr Moss (Birkbeck) give their apologies. Dr Artymiuk was representing Professor P. Harrison of the University of Sheffield. Dr Raftery was representing Professor J. Helliwell of the University of Manchester. Professor Helliwell was available for the original timetabled meeting of 9-00 am. Mr Clifton was representing Oxford University, which does not have a named member of the {\scl working group 1} committee. Dr Watson from the University of Bristol had made a special effort to attend the 9-00 am meeting and was disappointed that he was not informed that the meeting had been reinstated for 11-10 am. The secretary apologises to Dr Watson for not making sufficient effort to contact him about the rearrangements. \smallskip \hrule \bigskip Professor Blow, attending as the new chairman of the {\scl working group 1} of {\scbig CCP4} (from the 1st-Jan-1990), on behalf of the committee, thanked Professor North for his work as Chairman and his role in coordinating the past {\scbig CCP4} Mid-Term Reviews and applications for extension of SERC support to {\scbig CCP4}. Professor Blow also thanked the retiring Secretary, Dr Henrick, for his efforts over the past 18 months. \smallskip \hrule \vfill\eject {\bf 1. Financial report for CCP4 } \medskip The secretary presented to the meeting a summary of the current financial status for {\scbig CCP4}. {\scbig CCP4} has support from the Biological Sciences Committee for the period 1st January 1989 to the 31st of December 1991 for a programmer (currently Peter Daly as a Scientific Officer) and half the salary of the secretary (HSO or SSO grade, vacant from 1st April 1990, Dr Henrick is a Senior Scientific Officer) and in addition a sum of 8,000 pounds per annum for travel costs. {\scbig CCP4} can expect to have available from the begining of the next Daresbury Laboratory financial year (1st April 1990) the sum of 23,300 pounds, with a further 11,000 pounds currently being negotiated from Welcome, Chugai and Genex. The major costs to {\scbig CCP4} are in subsidising the annual Study Weekends held at Daresbury. The cost in 1989 was 8,900 pounds and for 1990 was 11,050 pounds. \bigskip {\bf 2. The future aims and priorities of CCP4} \medskip Professor Blow outlined the major points of the Mid--Term review for {\scbig CCP4} that had been written by Professor North, as the basis of a general discussion on the future of {\scbig CCP4} with respect to consolidation, new programs, workshops, working group meetings and information exchange. \bigskip {\it 2.1. CCP4 Income} \medskip A discussion followed centered on methods of putting {\scbig CCP4}'s income to the best use. There were suggestions for improvements to the program suite at a professional level; support for workshops of the type planned in Cambridge at the begining of march this year to recode the LCF format; sponsorship of specific programming tasks at a university; and incorporation of commercial software into the {\scbig CCP4} program suite (for U.K. users). Dr Rice felt that professional software support would be prohibitively expensive. Although funding of R.A.'s for short periods would be very helpful and provide added flexibilty to research groups, Dr Rice suggested that it would be difficult to clearly define a task or problem to be undertaken under such an arrangement. Professor North gave support to the idea of contributing to the costs of smaller specialist meetings, as for example the LCF workshop to take place in Cambridge. He also proposed that overseas visitors to the Daresbury Study Weekends could be given extra support to tour the U.K. groups. Professor Dodson indicated that such visits (not previously funded by {\scbig CCP4}) had been of great benefit to the group at York. Dr Rice cautioned that there was no guarantee of additional commercial income to {\scbig CCP4} and the major committment should be to the Study Weekend. This view was shared by Dr Muirhead and Dr Lindley indicated that there were financial difficulties with the number of delegates now attending the meetings. \bigskip {\it 2.2. Joint activities} \medskip Professor Blow introduced a paper from the Chairman of CCP5, Professor Tildesley. This concerned a CCP5 proposal to the SERC in the area of molecular dynamics simulations of biological systems and asked for an official statement of support from {\scbig CCP4}. Professor Blow indicated that the CCP5 proposal was in an area that {\scbig CCP4} had not been actively involved previously, in that there is not programming support for software used in the interpretation of structural results and that packages like XPLOR, CHARMM and AMBER were currently outside the scope of {\scbig CCP4}, but not of {\scbig CCP4}'s members. Professor Dodson, Professor Blow and Dr Muirhead expressed support for the CCP5 proposal and that this ``stepping over the line'' into the interpretation field was a good thing. Dr Rice and Dr Sawyer noted a caution that CCP5 support should not lead to any problems for the renewal of {\scbig CCP4}. Dr Sawyer reported that joint projects with NMR workers in the Gromos/Xplor area would be a valuable overlap with {\scbig CCP4}. In addition the new CCP in Molecular Biology on sequence work could lead to collaboration in other initiatives. There was a general agreement that the sequence work, molecular dynamics and nmr work could be exploited by {\scbig CCP4} but the success of {\scbig CCP4} was due in part to the restriction of the active areas of interests for {\scbig CCP4}. Joint European projects were then discussed and the possibility of using {\scbig CCP4}'s income for travel between groups within the ESF was proposed. There was agreement that funding for European projects must come from applications to the ESF and not from {\scbig CCP4} funds. Professor Blundell briefly reported that funding from the U.K. for European Commission projects would be taken from the budget of interested U.K. departments. He was opposed to the use of {\scbig CCP4} funds in European collaboration and U.K. groups would have to compete with other European Commission member states for the centralised funds. \bigskip {\it 2.3. CCP4 Renewal} \medskip Dr Sawyer reported that the previous application for renewal had had favourable referees commment and was passed by the Biological Sciences Committee. Professor Dodson indicated that there had been a problem with the lateness of the submission and to secure a future renewal for {\scbig CCP4} a proposal needed to be submitted with time for a proper deliberation by the appropriate subject committee. Professor North reported that the new proposal for CCP funding in general was to give the Science Computing Board a central role with Daresbury maintaining a control over the CCP's. Professor Blow felt that this had disadvantages in giving Daresbury more control over {\scbig CCP4}. Professor Blundell commented that a renewal proposal should be kept away from the Grants line and treated as a straight forward renewal. The secretary reported that at the CCP Steering panel meeting of 3rd October 1989, the ``Burke--Leadbetter'' presentation to the Science Board for the consolidation of CCP funding was discussed. It was the secretary's view from this discussion that this proposal had been accepted and that a renewal for {\scbig CCP4} may have to be submitted along the guidelines outlined in the Steering Panel minutes. \vfill\eject \hrule \smallskip [{\bf Post Meeting Note:} {\it ``The Burke--Leadbetter'' proposal has developed further and Dr P. Durham (the CCP coordinator at Daresbury) has presented me with the following additional information. Part of the ``Burke--Leadbetter'' proposal has been passed in that permanent staff will now be paid directly from the Science Board Computing Committee and for project renewals, proposals are to be submitted through Dr Durham, who will pass these onto the S.B.C.C., which will in turn forward these to the appropriate subject committee. A renewal proposal must contain details of the level of support the project receives from the S.B.C.C. and what support is being sort from the subject committee. The renewal process would still require a RG2 application. The second part of the ``Burke--Leadbetter'' proposal, in that the S.B.C.C. funds the entire CCP program and that Daresbury would administer the CCP program, was rejected. Dr Durham has promised to keep the chairman of {\scbig CCP4} informed of changes in the CCP program in general.} ] \smallskip \hrule \medskip Professor Blow then summarised the discussion with a recommendation that {\scl working group 2} of {\scbig CCP4} could investigate ways of doing more work like (i) the proposed Cambridge LCF workshop, (ii) for future study weekends to sponsor more overseas visitors and group visits, (iii) propose programs of work that may be suitable for a post doctoral fellow to undertake in a university, (iv) investigate the feasibility of incorporating more packages into {\scbig CCP4} like that proposed by CCP5, and (v) undertake more European cooperation. \bigskip {\bf 3. Replacement of the CCP4 secretary post from 1-April-1990} \medskip Dr Nave reported that a draft advertisment had been written with the cooperation of Professor Blow and this had been submitted to Swindon for approval. The position advertised would stress that the post holder would be able to spend half of their time on research of their own choosing. Dr Nave also responded to a question about the interview panel, which would consist of Dr P. Durham (the CCP coordinator at Daresbury), the chairman of {\scbig CCP4}, himself (as px team leader at Daresbury), a civil service representative and a representative of Daresbury's personel office. \bigskip {\bf 4. Commercial distribution of CCP4} \medskip Professor Blow informed the meeting that he had had representations from a commercial company that they would be willing to pay an annual subscription for upgrades to the {\scbig CCP4} program suite. There appeared to be a substantial market for {\scbig CCP4}'s software, though some market research may be required to see what income was possible and what cost would be required to make it commercial. Professor North reported that from commercialisation of the ISIS package, contact had been made with a software company, Oxford Molecular. This organisation had been set up partly with capital from Oxford University and partly from venture capital. Its aims were to distribute academic software and was based on a small staff, intending to contract out any programming requirements. Oxford Molecular had expressed an interest in discussing {\scbig CCP4} distribution and Professor North asked for the {\scl working group 1}'s views. Professor Blundell warned that any dealings with such a commercial company need a detailed contract on what the company would maintain, modify and add to the suite and what restrictions they may want to impose on the distributed software. The secretary reported that the topic of commercial distribution of {\scbig CCP4} had been discussed at {\scbig CCP4} {\scl working group 2} meetings and with collaborators in Europe. The view had been expressed to {\scbig CCP4} that cooperation with {\scbig CCP4} may be withdrawn if {\scbig CCP4} was seen to be profiting from freely donated software from outside the U.K. Professor Blundell suggested that the ownership of {\scbig CCP4} software needed to be defined in a legal manner. Dr Nave also indicated that for the related Laue program suite that Daresbury was experiencing similar difficulties in a commercial distribution. Professor Isaacs indicated that the University of Glasgow had a cooperation with IBM to prepare a machine specific implementation of {\scbig CCP4}, and that this would be made available to {\scbig CCP4}. The secretary reported that Daresbury Reseach Services had offered to assist {\scbig CCP4} in the commercial exploitation of the software. Initially this would involve market research and advertising. Professor Blow concluded that publicity was a first priority and that a Product Review in Nature may be an ideal path for this. He also suggested that non-U.K. authors of parts of the {\scbig CCP4} distribution software should be kept aware of any movement in the commercialisation of {\scbig CCP4} and be given the right to present a view in this. This would include J. Priestle, W. Hendrickson and P. Fitzgerald. The secretary also indicated that once the replacement LCF library is tested and programs within the suite are converted to the new data format, then current commercial users have indicated that they will be willing to pay for the new {\scbig CCP4} program suite. Therefore {\scbig CCP4} can expect a substantial sum for replacement by the end of 1990, if the conversion goes ahead as planned. The program suite is already available for unix and this has been the favoured distribution for the latest commercial distribution of {\scbig CCP4}. \bigskip {\bf 5. Working group 2 request for statement on what the secretary can use the CCP4 funds for} \medskip Dr Rice (as Chairman of {\scl working group 2}) reported that the level of subsidy for the 1990 study weekend had been set at the planning stage. The earlier request for computer hardware support from {\scbig CCP4} funds was not supported by the members of {\scl working group 1}. Professor Blow proposed that the level of subsidy required for the study weekends could be set out by {\scl Wg2} and it should seek the agreement of {\scl Wg1}. Any other requests for funds to be spent could be settled between the secretary and Chairman of {\scl Wg1} as needed. The meeting agreed to the amount of 15,000 pounds to be set aside for the 1991 study weekend. \bigskip {\bf 6. Membership of Working group 1 and working group 2} \medskip Professor North suggested that {\scl Wg1} was a policy group and was responsible for the renewal of {\scbig CCP4} and that not all groups within the U.K. were eligible to have a representative on {\scl Wg1}. The question of industrial members of {\scl Wg1} was raised and Professor Dodson agreed that represenatives from industry could be invited as observers able to participate in the discussions. It was also agreed that more than one represenative could be present from a university department involved in protein crystallography. Professor Blow also stressed that the representatives had a responsibility to report back to their respective groups. {\scl Working group 2} should be allowed to accept a representative from all the U.K. groups interested in participating and that the Chairman of {\scl Wg1} should be given the opportunity of attending {\scl Wg2} meetings as required. \bigskip {\bf 7. Any other business} \medskip {\it 7.1 Daresbury px computing requirements} \medskip Dr Nave reported on the status of VMS availability at Daresbury and informed the meeting that this would remain for at least 5 years, for the testing and distribution of {\scbig CCP4} software. He also indicated that the future of computing at Daresbury however was tending towards unix and that when funds were available DLVD's replacement was likely to be a unix machine. \medskip {\it 7.2 Edinburgh request for CCP4 support for a supercomputer} \medskip Dr Sawyer reported that he had been approached by Professor Wallace seeking support from {\scbig CCP4} for a transputer/parallel INTEL machine, that was being applied for by Edinburgh University. The meeting agreed that {\scbig CCP4} would not find such a device of significance use and expressed doubts over problems with portability of software and ease of access of a new development machine. \bigskip The frequency of {\scl Wg1} meetings was discussed and Professor Blow proposed to consult {\scl Wg1} members in six months about the possiblity of a meeting before the next study weekend. A date for a meeting was set for 9.00 am of the Friday morning at Daresbury of the next Study Weekend in 1991 (actual date to be decided). \bigskip \medskip \centerline {K. Henrick} \centerline{(secretary)} \bye