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\begin{center}
\large\bf MINUTES OF THE WORKING GROUP 2 MEETING OF CCP4   
HELD AT BIRKBECK COLLEGE ON 9th DECEMBER 1994
\end{center}\vspace{5ex}
 
\noindent{\it Present:}  

\noindent
\begin{tabular}{@{}l@{\hspace*{2em}}l}
\\
David Rice (Chairman)           & Sheffield University  \\
Phil Evans                     & 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                    & Bath University \\
David Love                      & Daresbury Laboratory  \\
Adam Ralph                      & Daresbury Laboratory  \\
%Sandra McLaughlin               & Hamburg \\
%Simon Phillips                  & Leeds University \\
Jim Raftery                     & Manchester University \\
%Lindsay Sawyer                  & Edinburgh 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
\end{tabular}\vspace{2ex}

\noindent{\it Apologies: } Neil Isaacs, Simon Phillips, Bill Hunter, Peter 
Daly, Tadeusz Skarzynski, Peter Keller

\section{Minutes of the previous meeting and matters arising}

The Chairman welcomed the members and the minutes
of the meeting held on 28th Sept were agreed. The chairman described the 
meeting with Oxford Molecular which comprised preliminary discussions, at the end of which 
both parties agreed to go their separate ways for the present although a path
would be left open for further discussions if circumstances change.
On the subject of commercial software  the secretary asked the 
appropriate response to give to Biosym who wanted to develop an interface 
between their software and CCP4 and want a copy of the software without paying
for a licence. There was strong agreement that Biosym should pay for a licence
if they want a copy of the software. It was noted that Biosym have a 
non-exclusive agreement with Xtalview and Phil said he would find out if 
Biosym had paid for this.

Xloggraph - Sheila said that Ian Clifton had got hold of a set of Athena 
widgets for VMS but there was some problem with them and they had gone back 
to DEC to investigate.

Polypose - Adam has done some work on it and it will be included in a future 
version. Adam agreed to send Eleanor a copy.

\section{ Study Weekend}

The provisional programme had been circulated with the agenda. The secretary
reported that all arrangements were in hand. There will be approximately 360
participants. The secretary asked for confirmation of guidelines for 
distribution of bursaries. It was confirmed that all UK students and PDRA's,
but not permanent staff or independent fellows should be granted a bursary. 
Sue noted that she was disappointed with the European applications for the
EC money and that few applications had come from `less favoured regions' and
she hoped to advertise better in these countries and on the net in future. Phil pointed out that the meeting announcement could be made more positive about the chances of gaining 
a bursary and this might encourage more applications.

\section{Newsletter}


Sue asked for some help from members of the committee in identifying articles
for the CCP4 newsletter. The most successfull way of getting papers is to ask
people to supply something if you know they have something suitable. However,
Sue has now asked most of her friends and colleagues and is running out of 
contacts. Members of the committee do not need to approach the suggested 
contributor themselves, just letting Sue know of their existence would be 
very useful. Eleanor suggested Garib Murshudov to write something on refinement.

Issuing the newsletter in an electronic form was taking up quite a bit of time
(approximately 1 week of effort) to get all articles into a suitable format, and the
secretary apologised for any problems with reading the electronic version.
Hopefully, problems would gradually be ironed out, but if anyone had 
information on how others were coping with this sort of problem it would be
welcome. Eleanor suggested contacting Brian McMahon at the IUCr.

\section{Grant application for renewal of CCP4}

Sue said that she had written a draft which was currently with Neil Isaacs 
for comments. Neil has suggested that Peter Lindley (as Daresbury 
representative) and Neil Isaacs and David Rice be the principal investigators. 
The completed proposal will
be distributed to the PIs as soon as possible.\\
action: Sue

\section{Free R-factor workshop}

Eleanor presented a proposal for running a workshop about the free R-factor
(see enclosed document). Some money would probably be available through the
EC but Eleanor asked for money from CCP4 to pay for local costs of 
participants. The committee were generally very supportive. David R. thought 
we should offer support but only if no other funds were available. Phil 
thought it an important meeting to fund and suggested 
that the results be published - either in a journal or through CCP4/Daresbury.
After some discussion it was agreed that 3.5 K be allocated to fund the local 
costs of the meeting.

\section{Programs}

\begin{enumerate}


\item{} NPO/PLUTO. Adam had done some work on NPO and it is now more robust
and examples have been put in \$CEXAM. Would it now be possible to remove PLUTO
from distribution? It was agreed that the next new version would announce that
PLUTO would be removed from subsequent versions and ask people to use and test 
NPO to resolve any problems before PLUTO is removed.\\
action : Adam

\item{} Scala/Rotavata. Phil thinks Scala is now fine and can replace 
Rotavata. Eleanor asked for more examples to help users.

\item{} Parameter dimensions. Phil raised the issue of whether the dimensions
of parameters in the distribution should be in INCLUDE files, so that changes
need not be made on each installation of the suite. This is time-consuming 
especially when several new releases are made in quick succession. This was 
thought to be a possible task for a new person at Daresbury to do.

\item{} Refinement. Eleanor said that Garib is working on a new protocol
for refinement, minimising Maximum Likelihood instead of using a least squares
fit of Fo and Fc. The results seem quite encouraging. The procedure does not
use SFALL to calculate the matrix. David Rice asked whether it would enable 
the refinement of cell dimensions. Phil replied that George Sheldrick had 
changed cell dimensions manually and found that the refinement was very 
insensitive to them.

\item{} DM. Kevin has made a few changes to the input because users are 
inputting false solvent contents (which is the wrong thing to do). It is now 
possible to define the solvent, the protein and a null area in between, 
however this is not recommended. The n.c.s. matrices can be input in several 
ways. Kevin has been writing the skeletonisation routines which are now 
working. Kevin agreed to give a contribution for the next newsletter.

\item{} Zldb 3D viewer. Jan explained that this had been incorporated as part of 
Zldb, but it is only available so far with GL. Zldb can now be run over WWW.

\end{enumerate}

\section{Any other business}

Jim Raftery asked for the ability to pick up modified programs on the ftp area.
Currently these are not available until a new release is made, except for people who have an account at Daresbury. In his view it is much 
easier to get the program than to have to modify your existing code after a
message had been sent to the bulletin board. There was a long discussion on the
pros and cons of this and what changes should trigger a new release. Several
committee members were in favour, but the final decision was left to the 
Daresbury staff. It was noted that a serious bug should trigger a new release 
and this already happens.

(Note added 10-1-95. A subdirectory in the ftp area prerelease/ has now been 
set up and will be used for a while and then assessed to see if it works ok.)

There was a long discussion over resources at Daresbury and whether another
person working on CCP4 would be helpful. There will hopefully be another 
person when the grant renewal comes through, but this person will be working
on development projects. Eleanor suggested putting a message on the bulletin 
board announcing we have some money available and asking for people to 
tender to develop CCP4 programs. However, a new position similar to that of 
Adam to help with day to day work was also felt to be desirable and Sue agreed
to approach Peter Lindley and Neil Isaacs about setting this up.

action Sue Bailey

Phil said that Jan Pieter Abrahams has written a set of C-routines which allow 
access to MTZ and map files. They sit on top of the fortran routines, so they 
should not need to be changed if the MTZ internals are changed. These 
routines can be donated to CCP4. 
action: Dl staff. The plan is to have the routines at Daresbury, but not include them in the ftp distribution. A note will be added to MTZlib documentation 
to say they exist.

It was again suggested that a FAQ list be set up.

\section{Venue and date of the next meeting}

The next meeting was set for Wednesday, 1st March 1995 at Birkbeck College at 
\mbox{11--30~am}. Ian Tickle noted that the basement at Birkbeck had been 
gutted and that committee members would have to assemble elsewhere. He would 
arrange for notices of where on the day. 
\vspace{2ex} 

\noindent ---Sue Bailey  (secretary)
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