Re: Request for comment (Cracow1001)

["ROBIN SHIRLEY (USER)" <R.Shirley@surrey.ac.uk>]

Dear Ton and others

> 2 - "Advanced Computational Tools for Small Molecules and Materials"
>
>    Suggested Chairpersons: A.L.Spek, D.Viterbo, L. Cranswick.
>
>    Topics:
>  Structure Validation
>                WEB-based ...
>                Tools for Finding out the Twin-law
>                Tools for the identification of (pseudo) symmetry
>                Non-Standard Processing of CCD data
>                ?

> Please feel free to comment and offer suggestions for sub-topics (?)

A suggestion - would software for powder indexing be a suitable
sub-topic here?  I mean software for the reconstruction of unknown
3-dimensional unit cells from the 1-dimensional information in a
powder pattern.

Or should it find a home elsewhere? - usually it can find no home at
all in ECM meetings.

There is now much activity in this field, which has become something 
of a hot topic since it addresses what is increasingly the main 
bottleneck in structure solution from powder data.

If so I would be happy to provide a presentation, or could suggest
others to do so.

Best wishes

Robin Shirley

------------------------------------------------

Dear Subsribers to the COMSIG:

Following are the proposed three halfday sessions by our SIG for the
Cracow2001 ECM meeting.

Please feel free to comment and offer suggestions for sub-topics (?)

Best wishes

Ton Spek


Halfday sessions proposed by the Computing SIG for Cracow2001
=============================================================

1 - "New Algorithms for New Structural Problems"

    Suggested Chairpersons: P.Main, V.Lunin, D. Watkin

    (In collaboration with the Macromolecular Sig.


    Topics:
		Wavelets 
		Structure Validation of Macromolecules
                New Solution Search Algoritms
                New Mathematical Techniques for Crystallographic Problems
                ?

2 - "Advanced Computational Tools for Small Molecules and Materials"

    Suggested Chairpersons: A.L.Spek, D.Viterbo, L. Cranswick

    Topics:
		Stucture Validation
                WEB-based ...
                Tools for Finding out the Twin-law
                Tools for the identification of (pseudo) symmetry
                Non-Standard Processing of CCD data
                ?

3 - "Computing and Teaching"

    Suggested Chairpersons: V. Chernyshev, K. Cowtan, (Poland ?)
 

    (In collaboration with the Teching SIG)   
 
    Topics: 
		Tools available from the WEB
                ?
   

Computing Commission:
=====================

Chairman:		Ton Spek (a.l.spek@chem.uu.nl)
Deputy Chairman: 	Lachlan Cranswick (l.cranswick@dl.ac.uk
Secretary:		Alexandre Urzhumtsev (sacha@lcm3b.u-nancy.fr)