<div dir="ltr"><div class="gmail_extra">Dear Saulius,</div><div class="gmail_extra">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.</div>
<div class="gmail_extra"><br></div><div class="gmail_extra">Best regards,</div><div class="gmail_extra"><br></div><div class="gmail_extra">LV<br><br><div class="gmail_quote trimless-indentation trimless-color">On Mon, Feb 10, 2014 at 8:14 AM, Saulius Gražulis <span dir="ltr" class="trimless-color"><<a href="mailto:grazulis@ibt.lt" target="_blank" class="trimless-color">grazulis@ibt.lt</a>></span> wrote:<br class="trimless-color">
<blockquote class="gmail_quote trimless-color" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear colleagues,<br class="trimless-color">
<br class="trimless-color">
as I am going to the 23rd Congress of IUCr this year, I though that this<br class="trimless-color">
would be a good opportunity to present TCOD to crystallographic and<br class="trimless-color">
chemical community there.<br class="trimless-color">
<br class="trimless-color">
Unfortunately, the deadline of abstract submission is tomorrow,<br class="trimless-color">
2014-02-11, so I need a short feedback from you ASAP... I apologize for<br class="trimless-color">
such a short notice.<br class="trimless-color">
<br class="trimless-color">
At this stage, TCOD poster/talk is not to present some spectacular<br class="trimless-color">
results, but rather to inform community and to make sure that everyone<br class="trimless-color">
is invited, so that nobody is excluded. Only in this case will the TCOD<br class="trimless-color">
have its value.<br class="trimless-color">
<br class="trimless-color">
I attach a project of an abstract and an author list. If you do not<br class="trimless-color">
mind, I present the abstract as a presenting author and thus put my name<br class="trimless-color">
first; otherwise the list is alphabetical. If the NWchem people, or<br class="trimless-color">
anyone else, would wish to participate and to provide their input about<br class="trimless-color">
computational data representation and ontologies, I'd be glad to include<br class="trimless-color">
them as co-authors. At the moment, I have included people on the tcod<br class="trimless-color">
mailing list (except that I do not know the full name of , and Peter and<br class="trimless-color">
Nicola with whom we discussed TCOD in detail; I hope you will<br class="trimless-color">
participate :).<br class="trimless-color">
<br class="trimless-color">
Since we are a new team, I'll do as follows:<br class="trimless-color">
<br class="trimless-color">
a) those who e-mail me till tomorrow (2014-02-11) that they participate<br class="trimless-color">
in the presentation I leave on the author list;<br class="trimless-color">
<br class="trimless-color">
b) those people who do not agree or *do not reply* by 2014-02-11 I will<br class="trimless-color">
leave out as not consenting with their authorship;<br class="trimless-color">
<br class="trimless-color">
c) If no one from the theoretical community replies, I'll probably<br class="trimless-color">
refrain from submitting the abstract.<br class="trimless-color">
<br class="trimless-color">
d) If you join the team, I'll submit the abstract and the author list<br class="trimless-color">
tomorrow, on 2014-02-11.<br class="trimless-color">
<br class="trimless-color">
Me, Andrius and Antanas will do all the technical editing of the poster<br class="trimless-color">
or slides; any comments on the text from you are welcome (but please<br class="trimless-color">
keep in mind that the abstract is limited to 2000 chars). The most<br class="trimless-color">
important contribution from you wold be the ideas:<br class="trimless-color">
<br class="trimless-color">
-- how to describe the computation data so that it is useful and<br class="trimless-color">
reusable (what parameters need to be specified for different methods)?<br class="trimless-color">
<br class="trimless-color">
-- what quality criteria do we want to put on structures in TCOD (and in<br class="trimless-color">
general on published DFT and other structures)? In other words, what<br class="trimless-color">
computed structures will we be happy with?<br class="trimless-color">
<br class="trimless-color">
After the abstract submission we will have some time to polish TCOD<br class="trimless-color">
policy details, data dictionaries (initial version can be found here:<br class="trimless-color">
<a href="http://www.crystallography.net/tcod/cif/dictionaries/" target="_blank" class="trimless-color">http://www.crystallography.net/tcod/cif/dictionaries/</a>) and software<br class="trimless-color">
pipeline (we will take care of this last bit in Vilnius, but<br class="trimless-color">
participants are welcome :).<br class="trimless-color">
<br class="trimless-color">
Regards,<br class="trimless-color">
Saulius<br class="trimless-color">
<span class="HOEnZb trimless-color"><font color="#888888" class="trimless-color"><br class="trimless-color">
--<br class="trimless-color">
Dr. Saulius Gražulis<br class="trimless-color">
Vilnius University Institute of Biotechnology, Graiciuno 8<br class="trimless-color">
LT-02241 Vilnius, Lietuva (Lithuania)<br class="trimless-color">
fax: <a href="tel:%28%2B370-5%29-2602116" value="+37052602116" class="trimless-color">(+370-5)-2602116</a> / phone (office): <a href="tel:%28%2B370-5%29-2602556" value="+37052602556" class="trimless-color">(+370-5)-2602556</a><br class="trimless-color">
mobile: <a href="tel:%28%2B370-684%29-49802" value="+37068449802" class="trimless-color">(+370-684)-49802</a>, <a href="tel:%28%2B370-614%29-36366" value="+37061436366" class="trimless-color">(+370-614)-36366</a><br class="trimless-color">
</font></span><br class="trimless-color">_______________________________________________<br class="trimless-color">
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<br class="trimless-color"></blockquote></div><br><br clear="all"><div><br></div>-- <br>Linas Vilciauskas<br>Postdoctoral Research Fellow<br>Dept. of Chemistry<br>New York University<br>100 Washington Square East / 830BB<br>
New York, NY 10003<br><a href="mailto:linas.vilciauskas@nyu.edu" target="_blank">linas.vilciauskas@nyu.edu</a><br>Office: +1-212-998-3589<br>Cellular: +1-347- 614-6831
</div></div>