\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 YORK ON 4th October 1989} \bigskip \noindent Present: \medskip $$\vcenter{ \halign{#\hfil&\qquad#\hfil\cr David Rice (Chairman)&Sheffield University\cr Don Akrigg &Leeds University\cr Peter Daly &Daresbury laboratory\cr Christopher Davies &Bristol University\cr Eleanor Dodson &York University\cr Phil Evans &MRC, Cambridge\cr Simon Phillips &Leeds University\cr Jim Raftery &University of Manchester\cr Ian Tickle &Birkbeck College\cr Francesca Young &University of Glasgow\cr Kim Henrick (Secretary)&Daresbury Laboratory\cr }}$$ \bigskip {\it 1. The minutes of the meeting of 17th July 1989 were agreed.} \bigskip {\it 2. Matters Arising} \medskip {\it 3. The 1990 Study Weekend on Accuracy and Reliability of Macromolecular Crystal Structures} \medskip Ian Tickle presented to the meeting a near-final timetable for this meeting. One speaker was still to be confirmed. The current list of speakers was passed onto the secretary who would arrange to have this used by the Daresbury staff to draw up a costing of the Study Weekend for the Directors approval. The question of using CCP4 funds to subsidise the meeting was then discussed. The current account for the CCP4 project stands (as of 6-Oct-1989) is 7,073 pounds. To be added to this is the sum of 8,000 pounds for the annual travel expenses for CCP4 from the Biological Sciences Committee support for CCP4, and a sum of 574 pounds which was accidently used by another, overdrawn, project, giving a balance of 16,647 pounds. Further Daresbury is currently processing a commercial distribution to the U.S.A., value to CCP4 of 4,000 pounds. In addition funds available from previous meetings and over estimate of the cost of the proceedings gives in addition the sum of approximately 4,500 pounds held in suspense accounts at Daresbury by S. Lowndes. Therefore CCP4 has approximately 25,150 pounds credit. It was decided that CCP4's funds could be used to subsidise the Study Weekend to a total of 10,000 pounds. Involving, 4,500 pounds as a direct subsidy to keeping the registration fee below 50 pounds; a sum of 3,000 pounds to pay towards the fee and accommodation for all U.K. students, and hopefully for non-tenured university post doctoral fellows; and a sum of 2,500 pounds to pay for the cost of the proceedings. Previous Study Weekends have not included the costs of the proceedings in the calculation of the registration fee. It was agreed that the actual distribution of the subsidy would be left to the organisors. The secretary was asked to persuade the administration at Daresbury to allow for the registration of more than the lecture theatre maximum of 156 if the number of potential participants required this. The costing of the study Weekend would then include the {\it c.a.} 200 pounds for hire of close circuit television. This is now possible and with two lunch sittings (as at the 1989 Study Weekend) the acceptable limit for Daresbury is 246. Hence there will be no need to limit the number of participants nor to impose any quota system on the number of participants from each individual group. The Chairman, David Rice, then expressed the meetings appreciation to Ian Tickle and David Moss for the work they had put into the organisation of the speakers and timetable. \bigskip {\it 4. Possible Joint CCP4 Newsletter with the ESF-EACBM newsletter.} \medskip The secreatary indicated to the meeting that it was becoming increasingly difficult to get contributions to the CCP4 Newsletter and as the EACBM was canvasing and distributing its newsletter to a common number of UK/European groups, that he had approached Keith Wilson at Hamburg about the possibility of a joint publication. Keith Wilson welcomed such a possibility and there had been no objections from either Paul Durham (Head TCS Division, DL, responsible for all the CCP's at Daresbury) and from the CCP Steering Panel meeting of the 3rd October where the matter was raised. The Chairman, David Rice, expressed his concern that the CCP4 Newsletter should remain a flagship for the UK based CCP4 and that any European joint venture with the EACBM should not jeopardise SERC funding for CCP4 within the UK. The preliminary agreement that the secretary arranged with with Keith Wilson was that a broadcast e-mail message would be sent out from Daresbury asking for contributions to be sent to Daresbury or Hamburg and that these would be collated at Daresbury and a master copy sent to Hamburg. Daresbury would distribute the joint newsletter to the UK and the ``rest-of-the-world'' while Hamburg would carry out a second printing and distribute to a common European list of users. This was agreed by the meeting with the condition that such a cooperation could only continue while there was ESF funding for the EACBM. A publication date for the next newsletter was set for mid-december, with contributions required by the 8th December to coincide with a EACBM working group 2 meeting to be held in Hamburg on the 9--11 December for the final collection of all contributed articles. A proposed title for the joint newsletter would be passed onto all members of CCP4 in the UK. \bigskip {\it 5. Copyright of CCP4/ Commercial distribution.} \medskip The secretary expressed his disquiet over the not-unrelated commercial interest in the Laue software currently taking place at Daresbury. With the establishment of ``Daresbury Research Services'', Daresbury Laboratory is coming under pressure to raise income from commercial contracts and the sale of software is a matter under general discussion. The Laue software uses the CCP4-Libraries of routines and increased overlap between CCP4 programs, the Film processing suite and Laue was being planned at Daresbury. This cooperation may now have to stop. The secretary indicated that he would like the distribution of CCP4 to continue on the present basis, that is, freely distributed to all including commercial establishments, who are in fact asked for an {\it ex-gratia} payment. This is not because industry should not pay for software produced by academics but that there is no effective method for passing income back into the academic community, and we at Daresbury should not be seen to be making large sums of money passing on the work of non-Daresbury staff. Further, the CCP4 program suite is not fully documented to the standards of a commercial package and cannot be maintained and supported to commercial standards with the available 1.5 man years per annum. The meeting agreed that CCP4 should continue to be distributed under the current conditions. There followed a discussion on the whether there was a need to change the conditions of distribution notice for CCP4, in light of the British Copyright Designs and Patent Act of 1988 (which came into force on the 1-August 1989). The members of the working group saw no reason to be concerned that the new CCP4-LCF routines were being written outside the UK (at Hamburg) and based on a set of software written by Jan Zelinka at York(Glaxo). The secretary was asked to draft a new conditions of distribution, to be distributed to the members of both CCP4 working groups. \bigskip {\it 6. E-Mail Digest for CCP4} \medskip The secretary asked for comments on whether CCP4 users would find useful an e-mail digest or bulletin board for the broadcasting of queries and hints on the running of CCP4 programs, in a manner similar to that in use for the two area detector systems. The proposed system would involve an address at Daresbury which would bounce any messages received to a list of known CCP4 e-mail addresses. The types of messages that could be sent would be along the lines of those seen in any of the many larger more general electronic mail digests, as for example ``x11-3D'' for X and 3-D graphics, ``ximage'' for image processing and X, ``Tex-Hax'' for TeX and LaTeX users, and queries could be answered either privately to the original sender or in a public manner to the whole address list. The demand for such a system comes from outside the UK where users of CCP4 have expressed some difficulty in understanding the running of some of the programs. The members of the working group agreed to give the system a try out but doubted that it would be used extensively. Phil Evans asked that in addition a unique number be added to the subject field of the re-distributed messages. (Such a system is now being tested at Daresbury for CCP4 but there is still a problem in allowing people to automatically add themselves (or remove) from the list of addresses.) \bigskip {\it 7. Report on the CCP Steering Panel Meeting of 3rd October 1989} \medskip A meeting of the Collaborative Computational Projects Steering Panel was held at Daresbury on the 3rd October and in the absence of the Chairman of Working Group 1, the secretary was asked to attend and to present the Project report for CCP4. The item discussed at this meeting of interest to CCP4 was on the consolidation of CCP funding (the Burke-Leadbetter proposal). This proposal for the centralised support for the CCP's at Daresbury, with funding from the S.B.C.C., was now in the process of being implemented. Grant proposals for the renewal of CCP4 will still be require a RG2 form, but the final decision will lie with the Science Board Computing Committee, after comment from both the subject committee and the CCP Steering Panel. Daresbury Laboratory will then be responsible for the long term support and reporting on all the CCP's (except for R.A.'s employed outside DL). \bigskip {\it 8. X-plor on the Convex and Discussion of Results} \medskip Eleanor Dodson introduced a discussion on results obtained using X-plor at York and at Daresbury. Problems were encountered with double precision expressions using the York Alliant and although York were getting useful results from running X-plor, Eleanor did point out that the R-factor's produced with X-plor were incorrect and one was required to use separate scaling programs. Phil Evans reported on the use of X-plor on the MRC Iris and had experienced problems with non-bonded contacts and had had to rewrite the X-plor routine ``enbonds.s''. Ian Tickle added that use of X-plor at Birkbeck was giving successful runs. However, both David Rice and Simon Phillips expressed dissatisfaction with X-plor and in their experience the models produced had distorted protein geometry. David Rice considered TNT as a preferable refinement suite. \bigskip {\it 9. Group Reports} \medskip Christopher Davies reported that Bristol were converting to their microvax3600 replacement for the 11/750 vax and were using an IBM3090 for X-plor. Phil Evans reported that he had a modified SIGMAA allowing for more than one mode of running (for 2FoFc and FoFC) in the one run. He also indicated that all data was required as input to SIGMAA, otherwise their was a problem in the bining when rejecting reflections. Francesca Young asked for information about an IBM implementation for CCP4. Peter Daly reported on a version of SHAKAL running at Daresbury on an X-windows work station. Ian Tickle asked for test data for a new version of REFINE that he was working on. Jim Raftery asked for information on interfacing a Scandig-3 microdensitometer to an IBM-PC. \bigskip {\it 10. Any Other Business} \medskip There was some discussion over the re-organisation of station support at Daresbury, with the number of supported stations to be reduced from 30 to 22, with a SRFC meeting to take place on the 8th December to decide on the status of each station. There is a possibility that PX7.2 may no longer be supported at DL. \bigskip {\it A date for the next meeting was set for Wednesday the 10th January 1990, at Birkbeck College for 11-30 am.} \bigskip \medskip \centerline {K. Henrick} \centerline{(secretary)} \bye