satellite meeting IUCr 2005

["Alessandro F. Gualtieri" <alex@unimore.it>]

Dear all,

Tomorrow Prof b. Duax, President of the IUCr, will meet the Italian 
crystallographic community in Florence to discuss about the current 
situation and progress of the XX IUCr Conference in Florence on august 
2005. Of course a short time will be devoted to the proposal of a satellite 
meeting on Computing Crystallography. Since I will take part to the 
meeting, I would like to clear the situation out in order to avoid any 
misunderstanding. As far as I understood by a summary I made of the e-mail 
going-on discussion, the current state of the proposal of a satellite 
meeting on Computing Crystallography is:

1)Organization:
Proposed chair = T. Spek
Local help chair = A. Gualtieri
Local organizing committee = M. Mellini and S. Mangani

2)The place: Pontignano (Siena)

3)Period: Some days within 18-22 aug 2005

4)Lenght? Current proposals:
A.Short workshop (1-2 days): Powell, Vincent, Gross-Kunstleve, Brown?
B.School (5 days): Spek
C.Something in between (3 days): Gualtieri, Watkin?

5)Topic? Proposals/Ideas
A.Macromolecular computing: Powell, Vincent
B.Macro- and small molecules computing with special attention to the powder 
method: Lachlan, Gualtieri, Viterbo
C.Introducing CIF (and XML systems): Brown
D.3 streams: macromolecules, small molecules/powders, general interest (the 
first two in parallel sessions, the last in plenaries at the beginning of 
each day): Spek
E.Crystallographic computing (general): Software to software interfaces, 
software libraries, program validation: Watkin

I think this is the main point we should try to define asap!
If proposal 5D is accepted, I have a suggestion for the small 
molecule/powders stream which may well merge with 5.B:

Title: The State of the Art on the software for Powder Structure solution: 
sinergy of computing and intrumental capabilities

Introduction could be given by Bruce, David, Maschiocchi, McCusker, 
Shankland, Stephens,&, or others?

Algorithm/software presentation, a choice among
Andreev and Bruce (SA)
Le Bail (MC + SA: ESPOIR)
Coelho and Kern (SA + penaly functions: TOPAS)
David (SA: DASH)
Engel (MC + SA + //T: POWDERSOLVE)
Favre-Nicolin (SA + //T: FOX)
Giacovazzo - Altomare (DM: EXPO)
Grosse-Kunstleve and McCusker (Fourier mapping + Topology sorting: FOCUS)
Harris (MC + GA: OCTOPUS)
Anyone else? I apologize in advance if I have forgotten someone.

Applications
Harris (oligopeptides)
Masciocchi (organo-metallics)
McCusker (zeolitic materials)
Shankland (inorganics, small molecules)
Sthephens/Dinnebier (organics: Malaria?)
Von Dreele (proteins/drugs)

Exercises
X-ray conventional/synchrotron/neutrons (combined?) data of 1-2 compounds 
to be solved using the introduced software



Please, let me know you suggestions and lets try to reach a common proposal.

Thank you all for your attention

Alessandro