\documentstyle[12pt,a4]{article} % pre-amble to re-set sytle options \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 % end of pre-amble \begin{document} \begin{center} {\normalsize\bf MINUTES OF THE WORKING GROUP 2 MEETING OF CCP4} \\ {\normalsize\bf HELD AT BIRKBECK COLLEGE ON 26th OF FEBRUARY 1992} \end{center} \\ \begin{tabular}{ll} \it{Present:} & \\ & \\ David Rice (Chairman) & Sheffield University \\ Don Akrigg & Leeds University \\ Ian Clifton & Oxford University \\ Peter Daly & Daresbury Laboratory \\ Gideon Davies & York University \\ Eleanor Dodson & York University \\ Cameron Dunn & Bristol University \\ Phil Evans & MRC, Cambridge \\ Sheila Gover & Oxford University \\ Kim Henrick & MRC, Cambridge \\ Paul Holden & Bristol University \\ Sandra McLaughlin & EMBL, Hamburg \\ Jim Raftery & Manchester University \\ Wojciech Rypniewski & EMBL, Hamburg \\ Paul Taylor & Edinburgh University \\ Ian Tickle & Birkbeck College \\ Wojciech Wolf (Secretary) & Daresbury Laboratory \end{tabular} \begin{center] {\it Apologise from Garry Taylor} \end{center} 1. {\it Minutes of the previous meeting} The minutes of the meeting of 6th November 1991 were agreed. 2. {\it Matters Arising} David Rice reported on his telephone conversation with Lynn Ten Eyck at the end of January. During this conversation Lynn suggested that he could take the original version of the CCP4 program suite to make it running on different platforms. He complained that he did not know what is the current progress of the MTZ version. However, he indicated his intention to maintain more contacts with the Working Group. Lynn extended his project with more staff employed. He is now involved in the development of graphic based software for the image plate systems. Lynn indicated that he could establish a distribution center for America. He also pointed out his expertise in using standard graphic packages like ABS. Phil indicated that ABS is expensive and we should not go in this direction. Eleanor pointed out that the new Xloggraph package developed by Ian Zelinka should enable screening output files for the graphic representation in general case. She encouraged people to try to use this package. However, Kim pointed out that Ian's program will not be working under VMS, because it is making use of Unix invisible files. Kim stated that nobody should expect a general portability when intends to use graphic. One of the solution is to use one of the commercial graphic packages which are ported on many platforms. He gave example of the XPLOR which is producing the Mathematica type files. Phil pointed out that the Mathematica package is expensive even for academic users. At the end of this slightly chaotic discussion David Rice suggested that Lynn should have some positive feedback from our group. He suggested that Lynn could concentrate on portability and graphic interface to the programs. Kim pointed out that Lynn can use bulletin board for exchanging information. Sandra indicated that Lynn could test the whole suite, he could also work on a full standardisation of the Fortran code, for example data statement should be taken out from the common blocks. Kim also pointed out that people should be encouraged to use the standard libraries. Phil pointed out that Lynn should use his expertise to identify the problems and fill in the gaps in CCP4 programs. For example, there is a need to work on the direct methods for protein crystallography. Phil also expressed his surprise why Lynn is involved in developing completely new image plate software. There are at least three packages available at the moment; MOSFLM, Madnes and DEMZO. There was also some discussion on whether we need additional distribution center for the USA academic users. The final conclusion was that we should wait until we will see how the distribution via ftp is going on. 3. {\it Future activities} Phil initiated a short discussion on, what should be our way to the future. It was pointed out that the most important tasks are further cleaning of the programs and the current set of libraries. Future developments should include new routines for handling new atom data format. There is also a need for a new scaling program. We should try to fill in the gaps in the program suite. There is for example a need for the program to help in the interpretation of the Patterson function. It was pointed out that the number of crystallographic packages on the market is growing and some of the CCP4 programs tend to be substituted by other packages like for example MERLOT, XPLOR or TNT. There a few interesting programs for solvent flattening and symmetry averaging which were developed outside of CCP4 community. Phil indicated that we should try to encourage the authors of some of these programs to include them into the CCP4 framework. 4. {\it Study Weekend } There was short discussion on the last Study Weekend. The general feeling was, that despite all the shortcomings we should stick to the Lord Daresbury Hotel as a venue for the next meeting. However, there is a need for making several improvements, in particular the number of monitors displaying images from the overhead projector should be increased. David Rice indicated that some of the talks were too advanced for the beginners. In the future we should try to keep the proper balance between the informal talks for the beginners and few more advanced presentations illustrating state of the art of the subject. Phil suggested that it would be better to have more full 40 min. introductory talks. The general mood of the meeting was that the Study Weekend should be a teaching meeting mostly addressed to the students. The quality of some overheads was poor and speakers should be presented with the guidance how to prepar their slides and overheads. Wojciech Wolf replied that such a guidance was sent to all the speakers before the meeting. The date for the next Study Weekend was set up on 29/30 January 1993. There was a quite long discussion on a subject of the next Study Weekend. Suggested topics were: crystallization, Laue diffraction, comparison of crystal structures, practical course on the CCP4 program suite, direct methods in macromolecular crystallography and data collection. The final choice was made for the data collection. The Study weekend should cover all the main techniques used in macromolecular crystallography including Laue diffraction. Peter Brick, Alan Wonacott and Wojciech Wolf were suggested as organizers\footnote{Both Peter and Alan were not present during the meeting. During further talks with David Rice they declined to be involved in the organisation of the Study Weekend. Finally, Niel Isaacs and Lindsay Sawyer volunteered for organisation of the meeting}. 4. {\it Directory structure to the CCP4 package} Kim described new directory structure to CCP4 package \footnote{Diagram is enclosed to the minutes}. The VMS version should have exactly the same directory structure. For example executable modules of the programs should be in BIN rather then in EXE directory. 5. {\it Any Other Business} There was again some discussion on the new program for the CCP4 suite. Phil reported on the work Stefan Knight is doing at Cambridge on his Patterson search program which he intends to deposit with the CCP4. There was also a general call to all the groups to start using new version of CCP4 program suite as soon as possible. Wojciech Wolf asked again for contribution to the new release of the ESF/CCP4 Newsletter. David Rice thanked Peter Daly for the very good work he has done during the last three years as a CCP4 programmer. 10. {\it Venue and date of next meeting} {\sc\small A date for the next meeting was set for Wednesday 29th of April, at York, 11-30 am. However, later after finishing the meeting the date of the next meeting has been changed to 6th of May also at 11-30 am. Venue remained the same.} \bigskip \medskip \centerline{W. Wolf (Secretary)} \end{document} % End document