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RE: [sdpd] Workshop announcement
Today is a special day concerning academic research, IMHO.
The human genome is said to be completed. And the data
will be in the public domain. It is said that results obtained
with public domain funds should stay in the public domain...
This was my point, transposed to powder diffraction.
Nothing else. A good day for polemic.
About the availability of the results in the molecule location
by simulated annealing domain, it is true that there is not
any new science inside (so why the so high cost ?). It is true too
that anyone wishing to build a program has just to do it. This is
just like if you say, OK, we have the genome, you know how to
do it, so just do it you too. There is nothing mysterious in how
it was made.
In academic research, there is a concept of not only sharing data
and results but also sharing tools. Many do not share freely the
tools they have built, being paid, nevertheless, by academic
institutions. You can defend that this is normal, but I sustain that
you do not respect the academia deal. You will have some
difficulties in telling that you wish fast progress in world science
if you suggest to every people to reinvent the wheel.
About the SDPD Round Robin, If we (Lachlan and me) had
decided to submit a paper to J. Appl. Cryst., it would have been
(possibly) published only this year. Internet allows to distribute
results very fast. All was available in August 1998 on the
http://www.cristal.org/SDPDRR/ site. And the Round Robin
started in June and ended in the same month, 1998. The World
(;-) saw that one of the 2 winners of the tetracycline hydrochloride
problem was the DRUID program. What more do you wish ?
There was no mystery about the authors of this program (still
unavailable) which changed its name into DASH later. This was
even repeated several times at this mailing list, increasing
probably the number of people wishing to use DRUID/DASH,
but having to wait for it (including me, 2 years ago, why do you think
ESPOIR is there ?-)... MSI solved the problem with PowderSolve
after the deadline and the MSI report was announced here
and is available on the Internet. If you wish, your full own
report may be made available on the Internet too, for years.
But I think that a new Round Robin deserves to be organized,
why not by you ? The interest in the SDPD Round Robin report
was high at the moment it was published on the Internet, then
it decreased fast. The number of connections is of the order of
5 per month now. The total number of report download up to
now is 313 for 2 years at :
http://www.cristal.org/iniref/ecm18/ecm18sdpdrr.html
and this excludes some mirrors of this site elsewhere. Not so
bad ?
DRUID is listed on a few Web pages. More frequently by me
than by the authors themselves, this is true. Just try the Google search
engine, using "DRUID powder diffraction" keywords, and see what
happens. You will obtain also a CCDC web page containing :
>DRUID is a program for solving crystal structures from
>powder diffraction data, written by Professor Bill David
>and Dr Kenneth Shankland at the Rutherford Appleton
>Laboratory. CCDC is collaborating in the project, firstly to
>make it available to the scientific community, and then to
>integrate CSD information into the structure solution process.
>Work is underway to improve the program interface, characterise
>the success rate of the program and to produce documentation.
>Release by the end of 1999 or early 2000 is planned.
Concerning Internet, you may hardly pretend that this way of
communication has not served the crystallographers community.
Let us talk about the CCP14 and others CCPs, UK services in which
your production is lacking, for the clear reasons you have given
(note that if every academic researcher had adopted your point
of view, the CCPs would be empty).
It would have certainly be more useful (the Internet) if more leaders
(like you) had contributed in information dissemination, regretfully. I
could make a big list of powder diffractionists clearly hating Internet ;-).
Anyway, you will not encounter the same freedom in discussing
and comparing methods in classical science supports like journals,
congress, workshops. On Internet, the content is not decided
by the sempiternal same expert panel. The discussion has not
to be moderated. People can say politely, if not with diplomacy,
what they think to be pertinent, even if what they think does not
follow the "politically correct" stream.
Armel Le Bail
http://www.cristal.org/course/
>A few comments on what Armel has said
>
>- Companies in the MSI PDC pay not just for
> access to PowderSolve but to the whole
> relevant set of MSI software (to the best
> of my knowledge)
>
>- Read the MSI paper on PowderSolve and you'll
> see that it essentially implements known
> strategies disclosed in the literature by
> many authors, ourselves here at RAL included.
> There's nothing mysterious about how they did it.
> It did not take them long because they have
> resources and it is quite a straightforward
> procedure to implement. Anyone else can do the same
> if they are inclined to do to.
>
>- His comment regarding the Workshop being akin
> to a 'marketing meeting' pushes the definition of
> provocative to the limit.
>
>- As for speakers not participating in internet discussions,
> I know that many people subscribe to the mailing lists
> but say nothing on them. I know of many reasons for this
> but the main one is: where's the mileage in contributing
> to many of these discussions? We here at RAL responded to
> the 'structure solution challenge' that Armel & Lachlan set up.
> Admittedly it did not take up much time, but what's to show
> for it? To the best of my knowledge, the main beneficiary of
> that whole exercise what the person who solved and published
> the microcrystal structure of the compound. He got a publication.
> What did those who solved it the hard way from the powder get out
> of it, other than showing that it could be done?
>
>
>Kenneth Shankland
>RAL