[TCOD] Presenting TCOD at the IUCr 23rd Congress?

[Linas Vilciauskas]

Dear Saulius,
Thanks for the e-mail! Sure, I'd like to participate! The first version of
cif dictionary I wrote was just a very rough sketch which I basically made
in order to understand the cif dictionary rules etc... I'd definetely like
to sit down and clean it up again. Althought, the discussion on the aims
and shape of the TCOD is certainly far from being over yet. I'd be happy to
engage in that as well.

Best regards,

LV

On Mon, Feb 10, 2014 at 8:14 AM, Saulius Gražulis <grazulis at ibt.lt> wrote:

Dear colleagues,

as I am going to the 23rd Congress of IUCr this year, I though that this
would be a good opportunity to present TCOD to crystallographic and
chemical community there.

Unfortunately, the deadline of abstract submission is tomorrow,
2014-02-11, so I need a short feedback from you ASAP... I apologize for
such a short notice.

At this stage, TCOD poster/talk is not to present some spectacular
results, but rather to inform community and to make sure that everyone
is invited, so that nobody is excluded. Only in this case will the TCOD
have its value.

I attach a project of an abstract and an author list. If you do not
mind, I present the abstract as a presenting author and thus put my name
first; otherwise the list is alphabetical. If the NWchem people, or
anyone else, would wish to participate and to provide their input about
computational data representation and ontologies, I'd be glad to include
them as co-authors. At the moment, I have included people on the tcod
mailing list (except that I do not know the full name of , and Peter and
Nicola with whom we discussed TCOD in detail; I hope you will
participate :).

Since we are a new team, I'll do as follows:

a) those who e-mail me till tomorrow (2014-02-11) that they participate
in the presentation I leave on the author list;

b) those people who do not agree or *do not reply* by 2014-02-11 I will
leave out as not consenting with their authorship;

c) If no one from the theoretical community replies, I'll probably
refrain from submitting the abstract.

d) If you join the team, I'll submit the abstract and the author list
tomorrow, on 2014-02-11.

Me, Andrius and Antanas will do all the technical editing of the poster
or slides; any comments on the text from you are welcome (but please
keep in mind that the abstract is limited to 2000 chars). The most
important contribution from you wold be the ideas:

-- how to describe the computation data so that it is useful and
reusable (what parameters need to be specified for different methods)?

-- what quality criteria do we want to put on structures in TCOD (and in
general on published DFT and other structures)? In other words, what
computed structures will we be happy with?

After the abstract submission we will have some time to polish TCOD
policy details, data dictionaries (initial version can be found here:
http://www.crystallography.net/tcod/cif/dictionaries/) and software
pipeline (we will take care of this last bit in Vilnius, but
participants are welcome :).

Regards,
Saulius

--
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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-- 
Linas Vilciauskas
Postdoctoral Research Fellow
Dept. of Chemistry
New York University
100 Washington Square East / 830BB
New York, NY 10003
linas.vilciauskas at nyu.edu
Office: +1-212-998-3589
Cellular:  +1-347- 614-6831
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