\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 COLLEGE ON 28th FEBRUARY 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 \\ Cameron Dunn & Bristol University \\ %Paul Emsley & Glasgow University \\ %Neil Isaacs & Glasgow University \\ Sheila Gover & Oxford University \\ %Paul Holden & Bristol University \\ Peter Keller & EBI, Cambridge \\ Adam Ralph & Daresbury Laboratory \\ Martyn Winn & Daresbury Laboratory \\ %Sandra McLaughlin & Hamburg \\ %Simon Phillips & Leeds University \\ Jim Raftery & Manchester University \\ Ian Tickle & Birkbeck College \\ %Jan Zelinka & York University \\ %Kevin Cowtan & York University \\ David Waller & Sheffield University \\ %Garib Murshuolov & 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 \\ Tim Higgins & Galway \end{tabular}\vspace{2ex} \noindent{\it Apologies: } Neil Isaacs, Simon Phillips, David Rice, Jim Naismith, Kevin Cowtan \section{Minutes of the previous meeting and matters arising} The minutes of the meeting held on December 6th were accepted. There were several reports on matters arising from the actions of that meeting. \begin{itemize} \item{} Eleanor reported that the article for Methods in Enzymology had not been completed, although Sheila had helped with material from the manual. \item{ CCP4 Organisation.} Phil described the setting up of the executive committee, which had been agreed by WG1 and which is to be a sub group of WG1. Members of the committee are: Neil Isaacs (WG1 chairman), Phil Evans (WG2 chairman), Sue Bailey (CCP4 secretary), Debbie Harding (BBSRC representative), Eleanor Dodson and Lindsay Sawyer. The purpose of the committee is to discuss financial and administrative matters and allow WG2 to concentrate on the programs and the study weekend. \item{Manpower at DL.} Sue explained that a replacement for Dave Love had been advertised internally, and that Adam had been the only suitable applicant and had been appointed. A replacement for Adam would now be sought and it should be possible to place a similar advert externally as it had been demonstrated that there were no suitable internal candidates. The BBSRC postdoctoral position would also be advertised shortly. This should also be advertised externally. \item{}IUCR Seattle meeting. CCP4 will be having a commercial stand at the Seattle meeting, comprising poster boards, one or two workstations for demonstrations, and a glossy pamphlet would also be produced to hand out to people. Sue, Adam and Martyn would all attend the meeting to support the stand. Phil suggested that CCP4 could also provide some support for other members of the committee attending the meeting if they were prepared to help on the stand for 1 or 2 half days. This was strongly supported by other members of the committee. Phil and Peter Keller were candidates for this support. The demonstration would be based on the toxd examples and would also be used for the computer workshop. \end{itemize} \section{Implementation of Missing Number flags (MNFs)} Adam described the work to date on implementing MNFs. Phil thought this needed documenting and Adam agreed to write \action{Adam} and make available a specification for using MNFs. Phil thought it important that a new version of the programs should be released as soon as possible and should include the MNFs. It was agreed that implementation of MNFs should be released as version 3.0. Sue said that release of the new version was planned for Easter.\footnote{revised to end of April} \section{mmCIF and new PDB format} Phil described the changes that PDB were making to the PDB format and questioned the decision to update PDB format rather than move to mmCIF format. Phil suggested that everyone look at the document on the new PDB format and send comments to Sue \action{Sue} to forward a formal CCP4 response to PDB. Peter Keller described the work he has done on the mmCIF format. In order to use CIf files two levels of subroutines will be used: CCIF contains low level core routines which handle the complexity of CIF files, RWCIF contains routines which will be called from the programs and will look like RWBROOK. RWCIF routines will call CCIF routines. CCIF (written in C) is now useable but still needs some work, RWCIF exists only in an embryonic version. Phil questioned why the CIF files need to be handled in such a complicated way and asked that a CCP4 program be converted soon to use CIF so that people could try it out - PDBSET was chosen. \action{Peter} It was pointed out that the approach taken was very general and flexible and the libraries will eventually be able to handle the full complexity of mmCIF format. \section{Refinement} Eleanor encouraged people to use Refmac: the maximum likelihood refinement was giving good results, better than least squares. It still refines against F's and Phil and Ian T. encouraged the implementation of I's. Martyn is looking into the idea of using normal modes in refinement or to analyse the structure after refinement. Phil asked about incorporating simulated annealing and Martyn said this was plan B. \section{ Study Weekend 97} Phil said that WG1 had suggested a study weekend titled `Non-standard phasing methods', and Keith Wilson and Gideon Davies had outlined preliminary ideas for speakers (enclosed). After discussion this suggestion was agreed, and Keith and Adam Ralph \action{Keith,Adam,Gideon} were suggested as organisers\footnote{Keith requested that Gideon also be involved and this has been agreed}. It was felt to be important that the MAD phasing methods should be emphasized. The meeting will be held at York University and will be on the 3/4 January. Phil encouraged WG2 members to come to the next meeting with ideas for speakers. Some ideas at the current meeting were Bill Byaz or Axel Brunger on phasing quality, biological use of electrons rather than neutrons (Werner Kuhlbrandt? ), Lunin on low resolution phasing, use of selenomethionine. \section{Graphical User Interfaces} Adam explained that David Wild had been in touch and was keen to demonstrate his AVS implementation. Taduesz said he was impressed with the GUI of Xsight. It was decided that the next WG2 meeting should be largely devoted to discussion and demonstrations of GUIs. \section{Mirror Site} An ftp mirror site for CCP4 has been set up at San Diego. DL will also act as a mirror site for Phil Bourne's software. Thanks are due to Phil Bourne and Martyn. \section{Solomon} To be included in version 3.0. \section{Uppsala programs} To be distributed as they come. Xdlmapman and xdldataman (both use the xdlview interface) are to be distributed. \section{SkullD} To be included in unsupported directory. \section{Any other business} Don suggested that the group write to David Rice to thank him for all his work for CCP4.\action{Sue} Agreed by all. \section{Venue and date of the next meeting} The date for the next meeting has been rearranged since the last WG2 meeting.\\ \noindent The new date is {\bf\large wednesday 5th June} at York Chemistry Dept at \mbox{11--30~am}. \vspace{2ex} \noindent ---Sue Bailey (secretary) \end{document}