Saulius,
Welcome!
Do you know about all the cool crystallographic capabilities of Jmol?
Latest is incommensurately modulated structures.
Let's talk!
Bob Hanson
On Mon, Feb 10, 2014 at 5:37 AM, Saulius Gražulis <grazu...@ibt.lt> wrote:
> Dear colleagues,
>
> during the two very exciting weeks of hacking with Peter Murray-Rust, in
> Vilnius, he suggested that I join the Blue Obelisk community and the
> mailing list.
>
> Let me introduce myself: I am currently heading the Vilnius team of the
> Crystallography Open Database, and maintain the database site at the
> Vilnius University Institute of Biotechnology
> (http://www.crystallography.net). As such, I am very interested in
> (co)-developing free software for chemistry and crystallography, and
> sharing data. You are cordially invited to use COD, to download COD and
> to contribute to its development if you wish.
>
> Another project which we have started recently, and which I would like
> to discuss and coordinate with you, is the Theoretical Crystallography
> Open Database (TCOD, http://www.crystallography.net/tcod/). After our
> successful development of COD (which contains experimental crystal
> structures), and after several requests from a community, we have
> started TCOD to collect published structures, computed using DFT and
> other methods.
>
> Peter has told me that the NWChem group, who is present on this mailing
> list :), has done a large work in developing ontologies to describe
> various computational methods and encode (meta)data in CML. It seems to
> me like a good idea to join our efforts, to make a set of descriptions
> and quality criteria endorsed by computational community, and to have a
> comprehensive representation of computation results in TCOD.
>
> I'm looking forward to hear from you!
>
> Sincerely,
> Saulius
>
> P.S. In a short while, I'll post another message regarding presentation
> of TCOD at the IUCr 2014 Congress in Montreal.
>
> --
> Dr. Saulius Gražulis
> Vilnius University Institute of Biotechnology, Graiciuno 8
> LT-02241 Vilnius, Lietuva (Lithuania)
> fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
> mobile: (+370-684)-49802, (+370-614)-36366
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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