\documentclass[a4paper,11pt]{article} %\usepackage{times,mathptm} \newcommand{\action}[1]{\marginpar{\flushleft {\bf Action}: #1}} %\documentstyle[a4,11pt]{article} \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 \addtolength{\textheight}{1.0in} \textwidth 13.0cm \oddsidemargin 0.0cm \evensidemargin 0.0cm \begin{document} \begin{center} \large\bf MINUTES OF THE WORKING GROUP 2 MEETING OF CCP4 HELD AT BIRKBECK ON 25th SEPTEMBER 1996 \end{center}\vspace{5ex} \noindent{\it Present:} \noindent \begin{tabular}{@{}l@{\hspace*{2em}}l} \\ Phil Evans (Chairman) & MRC, Cambridge \\ %Sue Bailey (Secretary) & Daresbury Laboratory \\ %Don Akrigg & Leeds University \\ Peter Daly & ESRF Grenoble \\ %Eleanor Dodson & York University \\ %Mike Hartshorn & York University \\ Gideon Davies & York University \\ %Tom Oldfield & MSI \\ %David Wild & Salk Institute \\ Cameron Dunn & Bristol University \\ %Paul Emsley & Glasgow University \\ %Neil Isaacs & Glasgow University \\ Sheila Gover & Oxford University \\ %Paul Holden & Bristol University \\ Peter Keller & Bath University \\ Adam Ralph & Daresbury Laboratory \\ Martyn Winn & Daresbury Laboratory \\ %John Campbell & Daresbury Laboratory \\ %Sandra McLaughlin & Hamburg \\ %Simon Phillips & Leeds University \\ Jim Raftery & Manchester University \\ Peter Brick & Imperial College \\ Ian Tickle & Birkbeck College \\ %Jan Zelinka & York University \\ Kevin Cowtan & York University \\ %Tom Flores & EBI \\ David Waller & Sheffield University \\ %Garib Murshudov & York University \\ Tadeusz Skarzynski (Industrial rep) & Glaxo \\ %Steve Yewdall & Edinburgh University \\ Ian Clifton & Oxford University \\ %Paul Hempstead & Sheffield University \\ Misha Isupov & Exeter University \\ %Paul Freemont & ICRF \\ %Andrew Hemmings & UEA \\ Gareth Lewis & Southampton \\ Christine Cardin & Reading \\ %Tim Higgins & Galway \\ Joe Jaeger & Leeds \end{tabular}\vspace{2ex} \noindent{\it Apologies: } Peter Moody, Sue Bailey, Paul Emsley, Eleanor Dodson \section{Minutes of the previous meeting and matters arising} David Waller had taken no action on the matter of the survey on the types of systems people were using. This is because at the June meeting, it did not appear that people thought this was necessary. However, Peter Keller solicited people as to whether anyone used CONVEX machines. The result was negative. Adam said that he had not had the time to convert the installation procedure to using gmake although Peter Daly had sent example files. He hoped that this could be done when the CCIF libraries are released. In fact while Peter Keller was working on the installation of the CCIF, a number of things came out from this.\action{Adam} The Daresbury staff would look into improvements to the installation procedure. Our apologies to Christine Cardin for not registering her as present at the last two meetings. \section{ Study Weekend 97} Gideon reported that a number of speakers had accepted but some had not replied to the invitation. The meeting felt however that there should be a general talk on the errors, associated with MAD experiments in particular, and how this affects phasing procedures.\action{Gideon and Keith} Three people were suggested Bill Weiss, Janet Smith and Z. Ottwinowski. There will be no EC money for this particular meeting, although this does not rule out future meetings. It was decided that CCP4 grants would be given to UK students and post-docs., similarly to previous years. Also, monies would be available to students from outside the UK from the poorer or more distant regions. It was felt that on the application form it should be made clear that EC funding was not available this year and that the funds were limited for those outside the UK. \section{Request for Funding} There was a request from Yao Jia-xing for funding for six months at York University. Previously, he was at York working with Prof. Woolfson funded by Rigaku. This would enable him to continue his research into phasing MAD data. The method is similar to MADLSQ but different parameters are refined, perhaps making it more robust. The request was approved by WG2 provided that the resulting program will be given to CCP4. There was concern that Rigaku would have some rights over the software.\action{Executive Committee} There was a general point made by the committee. That in future, all candidates wishing to obtain CCP4 funding should present themselves at a meeting, before the funding is approved. \section{CIF Update} Our thanks to Peter for laying the grounds for the inclusion of CIF into CCP4. Peter will be moving to the EBI in November. However, he will still be available to answer CIF related questions. There are still some problems to be overcome before CIF will be ready. The intention was to have a duel system where both PDB and CIF files could be read and written. This would limit the CIF output to be very PDB like initially. There was some debate as to whether we should move directly to using CIF format as our working format and have conversion programs. In the end it was decided that there should be a duel system in which PDB would be phased out as a working format. \section{GUI Update} There were going to be interviews on the 9th October for a post with special responsibility for designing a GUI for CCP4. The interviews took place after the meeting and the post was offered to Liz Potterton from York. It was decided that a WG2 sub-group should be setup to oversee the development of the GUI. These people volunteered to be on the sub-group: Kevin Cowtan, David Waller, Peter Daly and Roger Sayle (Glaxo). There was also a proposal from Glaxo to combine their efforts with CCP4 in order to develop a GUI. This offer was accepted and Roger Sayle was proposed to be a member of the sub-group. It was suggested that the sub-group meet fairly soon after the post was created in order to discuss the direction the development should take and the nature of the cooperation with Glaxo.\action{sub-group} \section{IUCr Exhibition} The Daresbury staff felt that overall the exhibition was a success. There was a lot of interest in the stall and we acquired a couple of commercial users. Also, at Seattle contacts were made with Adam Szoke and the Shake-n-Bake people. There may be a possibility that their software could be offered to CCP4. There were some discussions on what conditions we would place on accepting new programs. Traditionally we have only accepted the source code but more recently we have been offered the binaries to distribute. It was felt that binaries could be distributed, however the source code would need to be kept at DL for the purposes of bug fixing or porting problems. Also, that the Suite as a whole should be available to commercial and non-commercial organisations. \section{Mirror Site in Japan} A mirror site has been setup in Japan at the Photon Factory along the same lines as the one in San Diego. Phil Bourne has said that he will consider mirroring other software from the UK. Interested people should contact him. It was decided that future mirror sites could be setup, if enough users requested it. \section{Changes to Suite} There will be a new release of CCP4 hopefully in October or November. There will be three new programs: matthews\_coef, makedict and scalepack2mtz. There was a question about the inclusion of ARP. Subseqent communication with Victor made it clear that he did want to include ARP in the suite. However, some more work needs to be done before it can be included and for this reason it may not be in this release. It was decided that rotavata and prolsq should become unsupported. A couple of points were made: one, that warning messages should be switched off at compile time\action{Adam}, two, that it would be very useful to include rigid-body refinement in refmac. \section{Venue and date of the next meeting} The next meeting was set for {\bf Wednesday 22nd January} at York University, starting \mbox{11--30~am}. \section{Any other business} There was a request from Enrico Abola (PDB) for details on the output statistics from REFMAC. This could perhaps be deposited along with the coordinates. Also, Phil received a letter from Ed Westbrook. Apparantly, he is setting up a group at Argonne to develop crystallographic software. The software will be specifically designed for the operational needs of the users at the synchrotron at Argonne. It is intended that the software covers the full range of structure solution from experiment to refinement. However, they would like to keep in touch with CCP4 so that programs are not duplicated. There was a proposal from Kim Hendrick that CCP4 programs should output relevant statistics which could in included in some sort of deposited material. In fact Kim had already got some example programs. This is similar to the strategy behind having CIF files and CCP4 has already started in this direction with the development of the CCIF.\action{Peter Keller}. Peter Keller said he would liaise with Kim on this matter. The 1998 Study Weekend would be on the 2nd-3rd January if we followed the same format as before. It was decided that this would not be acceptable. Therefore, two alternatives were proposed. The best option being that it should be moved back a week to the 9th-10th. However, we would need to ensure that the proposed venue would not have started its term by then. It was proposed that the WG1 members should be canvassed about whether it was possible to hold the Study Weekend at their institution.\action{Sue} The second option would be to move it back to Sunday 4th and Monday 5th. We need to pick a firm venue at the next meeting. \end{document}