Re: 2 groups exist

[a.l.spek@chem.uu.nl (a.l.spek)]

Dear All,

	What we need are good session topics, preferably addressing
        issues that are of special current interest.

	Depending on the selected computing topic, there can be a large
        benefit in having input from both bio- and from 
        chemical- crystallography (just one of the many possible
        devisions of interest). 

	However, other topics are either mainly 'bio' or mainly 
        'chemical' with little general interest (i.e. beneficial for
        all 'crystallographers' to attend).

        An excellent example of joint interest sessions are those around
        the SHELX set of programs organized by George Sheldrick.

        Sessions addressing topics such as accurate correction for 
        absorption and extinction are not expected to attract much
        bio-interest.  

        A current topic of great relevance for chemical
        crystallographers concerns the evaluation of CCD-detector based
        images. At least one package for this that is widely used both
        for bio and for chemical crystallography applications
        is derived from the bio-application. In practice, it turns out
        that for accurate high resolution applications a more subtle
        approach is called for that needed for the bio application.
        Unfortunately, most of the software in this field is
        proprietaire, with no open source code, either for inspection
        of the algorithmic details or possible extension. The whole
        situation in this area is rather unscientific !!
        Is anybody happy with the s.u.'s provided by the software ??
        Software in this area should also address integration for
        incommensurate structures etc.  

	Software needed to efficiently run a 'small-molecule' service
        facility might be another biased subject.

        Anyway, I hope that most of the now 60 participants will
        bring their feelings, suggestions and comments on hot (or cool)
        COMPUTING topics to this discussion forum.




Ton Spek, 
Chairman of the ECA Computing Commission

         
> Sasha wrote:
> > I completely agree with the opinion by Tassos. These 2 (or more) groups
> > exist. However, the advantage of mathematics is that is it the same common
> > language for very many applications. The same for informatics, algorithms
> > etc. And I see how people from one of these group lack an experience and
> > the knowledges already available in the complementary group. And this makes
> > me warry a lot.
> > 	We are always speaking about too much specialisation in science. But why
> > do we push it even in such small things ? Why do we want to make more and
> > more narrow sub-sub-sub-sciences ? Should we learn more from the people
> > next door to our ? I remind you that this is the goal of conferences - to
> > share your knowledge.
> 
> Given there would be a lot of talks that could go into
> specialised small molecule/protien sessions, trying to dilute 
> things to cater for everyone could be counterproductive?
> Just presenting a decent spread of small molecule or
> protein topics in a single session would still be difficult.
> 
> Having separate sessions would not stop people attending
> the alternatives if they were interested - as opposed to 
> forcing people to sit through 3 out of 5 talks they may 
> not consider relevant - that could have had more "targetted"
> specialised contributions that were on "on topic" for
> the sub-area of interest.
> 
> Lachlan.
> 
> -- 
> Lachlan M. D. Cranswick
> 
> Collaborative Computational Project No 14 (CCP14)
>     for Single Crystal and Powder Diffraction
> Daresbury Laboratory, Warrington, WA4 4AD U.K
> Tel: +44-1925-603703  Fax: +44-1925-603124
> E-mail: l.cranswick@dl.ac.uk  Ext: 3703  Room C14
>                            http://www.ccp14.ac.uk
> 
> 


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