Re: satellite meeting IUCr 2005

[David Watkin <david.watkin@chemistry.oxford.ac.uk>]

You have pulled together a good program, which would certainly take 3-5 
days.

It may be a bit early to think about actual speakers yet, but can I 
suggest that in the small-molecule stream you take note of Richard 
Cooper, who designed and build the current CRYSTALS GUI.  He could 
certainly talk about 'interfacing crystallography to Chemists!'.

Best wishes
	David

Alessandro F. Gualtieri wrote:
> 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
> 
>  
> 
>