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From: "Miller, Mitch" <mmiller@cle.lionbioscience.com>
To: "'CHEMICAL INFORMATION SOURCES DISCUSSION LIST'" <CHMINF-L@indiana.edu>,
   "'chemistry@ccl.net'" <chemistry@ccl.net>
Subject: Last Call for Papers: ACS NY - Data Integration: What's New?
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Hello!

At this ACS Meeting this coming September 7-11, 2003, there will be a
symposium entitled 'Emerging Trends in Discovery Data Integration' and I
invite you to participate!

We're all familiar with the idea of data integration, having talked about it
for years and even made substantial progress toward 'putting it all
together,' but the landscape is changing.  Today's integration is much more
complex than yesterday's because of new technologies and new business
demands.

Suggested topics for talks in this session are:
-	The various _types_ of data to be brought together - more diverse
than in the past
-	The increasing demand for coherent functioning of diverse systems
-	Different perspectives on what 'integration' means.
-	Enabling technologies - from a scientist's perspective
-	Federation vs. data warehousing
-	Information integration across organizational/functional/national
boundaries
-	Novel user interfaces that help get the job done

If you have other ideas about discovery data integration, please let me
know!

You can submit abstracts on-line using OASYS
(http://oasys.acs.org/oasys.htm),
e-mail, fax, or mail.  See below for addresses:

Questions and ideas are also welcome.

See you in New York!
Mitch Miller

Mitchell Miller, Ph.D.
LION bioscience
Tel. 801 569 1390



From chemistry-request@server.ccl.net Wed May  7 20:25:07 2003
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Hello again,


I would like to know if anyone here knows how to freeze coordinates 
COMPLETELY in gamess-2003. Of course I have already used the IFREEZ 
command, but gamess does not leave coordinates completely frozen as for 
example gaussian does using Variables and Constants in the z-matrix.
If it is possble to freeze coordinates COMPLETELY in gamess, I would 
also like to know if these works for the cartesian format of IFREEZ too.



Thank's for all the help you can give,

Mauricio Esguerra N.
MSc. Chemistry Student
Grupo de Quimica Teorica
Universidad Nacional de Colombia



From chemistry-request@server.ccl.net Wed May  7 15:59:14 2003
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From: Valentin Gogonea <v.gogonea@csuohio.edu>
Subject: Autodock tools
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Dear CCLers,

Does anybody use Autodock tools on MacOSX. I was going over the 
exercises from the tutorial and I am getting python errors when I am 
trying to use from 'ligand' menu (in exercise 3):

grid->macromolecule->choose macromolecule

Maybe I can chat with someone off list who has experience in using the 
MacOSX version.

Thank you for your help.

Valentin





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Dear CCLers,


Does anybody use Autodock tools on MacOSX. I was going over the
exercises from the tutorial and I am getting python errors when I am
trying to use from 'ligand' menu (in exercise 3):


<fixed><fontfamily><param>Courier New</param>grid->macromolecule->choose
macromolecule

</fontfamily></fixed>

Maybe I can chat with someone off list who has experience in using the
MacOSX version.


Thank you for your help.


Valentin


<fixed><fontfamily><param>Courier New</param>



</fontfamily></fixed>

--Boundary_(ID_NdnppRMDxdy27rPKZUv+Yg)--


From chemistry-request@server.ccl.net Thu May  8 02:42:08 2003
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References: <MDEIKEJBFAGCDMAAIPIBKEFPCDAA.william.wei@utoronto.ca>
Subject: Re: CCL:Cartesian convert to Z-matrix?
Date: Thu, 8 May 2003 08:44:06 +0200
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Not free but shareware: Mol2Mol can do it and has several options how to create the Z-matrix.
http://web.interware.hu/frenzy/mol2mol/

Tamas

----------------
Dr. Tamas E. Gunda
Department of Pharmaceutical Chemistry
Medical and Health Center
University of Debrecen, POBox 36
H-4010 Debrecen, Hungary
tamasgunda@tigris.klte.hu


----- Original Message ----- 
From: "William Wei" <william.wei@utoronto.ca>
To: "CCLers" <CHEMISTRY@ccl.net>
Sent: Wednesday, May 07, 2003 21:57
Subject: CCL:Cartesian convert to Z-matrix?


> Dear CCLers,
> 
> Does anyone know a free software can convert Cartesian coordinates to
> Z-matrix? Thanks.
> 
> Have a good day!
> 
> William
> 
> -------------------------
> William Wei
> Faculty of Pharmacy
> 19 Russell Street
> Toronto, ON. M5S 2S2
> Tel: 1-416-946-8469
> Fax: 1-416-978-8511
> Email: william@phm.utoronto.ca
>        william.wei@utoronto.ca
> Http://phm.utoronto.ca/~william
> 
> 
> 
> 
> -= This is automatically added to each message by mailing script =-
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> 
> 


From chemistry-request@server.ccl.net Thu May  8 13:40:51 2003
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From: "Pandey, Jaya" <JPandey@chla.usc.edu>
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Subject: Scoring of docked proteins
Date: Thu, 8 May 2003 10:40:39 -0700
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Can somebody send me a user freindly site for elementary scoring of two
docked proteins. Help will be appreciated. Also, the reference for the
citerias and the range taken to be in consideration for evaluating a docked
complex.

Thanks,

Jaya


From chemistry-request@server.ccl.net Thu May  8 13:33:47 2003
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Dear netters:

Has the AIM keyword been released in G03 ?
It is possible to do an AIM charge analysis ?

Thanks in advance

                            Dr. Daniel Glossman-Mitnik



*************************************************************************=
***
Dr. Daniel Glossman-Mitnik
Centro de Investigacion en Materiales Avanzados (CIMAV)
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From chemistry-request@server.ccl.net Thu May  8 10:44:04 2003
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From: Joey Harriman <s808o@unb.ca>
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Subject: azide ion in G98W
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Does anyone know what the multiplicity of an azide ion should be in Gaussian.  
I am using the resonance structure with a central positive charge and two 
terminal negative charges.  I seem to be having some problems optimizing this 
structure.

Thanks,
Joey Harriman

----------------------------------
Joey Harriman
MSc Computational Chemistry
Toole Hall Room 228
Dept. of Chemistry
University of New Brunswick
Bag Service # 45222
E3B 6E2
454-1173 or 449-2543
----------------------------------



From chemistry-request@server.ccl.net Thu May  8 10:19:41 2003
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From: "William Wei" <william.wei@utoronto.ca>
To: "CCLers" <CHEMISTRY@ccl.net>
Subject: Summary: Cartesian convert to Z-matrix?
Date: Thu, 8 May 2003 10:20:57 -0500
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-----Original Message-----
Dear CCLers,

Does anyone know a free software can convert Cartesian coordinates to
Z-matrix? Thanks.

Have a good day!

William

Replies:
-------------------
William,
     There is an old(c 1987) program from Serena that may do what
you want(P.C. model.)  Load your Cartesian file and then re-save as a
Z-matrix.
       I will give it a shot and maye you can send me your file and I can
convert it for you.
Ascanio
-------------------
Not free, but if you have coords in CHARMM, there is a command to output
a Z-matrix; see the GAUSsian keyword for the IC command in intcor.doc

Rick Venable           29/500
----------------------
You can usually do this with one of the public versions of MOPAC.

Stephen Bowlus
-------------------
Hi,

I guess Molden should be able to do that trick (although getting a z-matrix
> from cartesian coordinates is not at all a simple transformation, see
previous posts to ccl by other people) I sadley dont have the URL here but
google should have no problems finding the site.

Cheers,

Martijn
--------------------
Not free but shareware: Mol2Mol can do it and has several options how to
create the Z-matrix.
http://web.interware.hu/frenzy/mol2mol/

Tamas
----------------------
See:
http://theochem.chem.rug.nl/~swart/manuals/msc

Marcel Swart
--------------------

                 You should visit my home page,
http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm where you'll find a
small programme I wrotte some time ago, Xyz2zmat. It does what you want. It
optionally accepts a connectivity matrix together with the cart coords to
force a given zmat.
                 Hope this helps.
                 Regards,

                                                                 Reinaldo

--------------------------
Thank you very much, guys, I really appreciate it. Bless you!


-------------------------
William Wei
Faculty of Pharmacy
19 Russell Street
Toronto, ON. M5S 2S2
Tel: 1-416-946-8469
Fax: 1-416-978-8511
Email: william@phm.utoronto.ca
       william.wei@utoronto.ca
Http://phm.utoronto.ca/~william




From chemistry-request@server.ccl.net Thu May  8 17:16:41 2003
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Subject: Re: CCL:Scoring of docked proteins
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Check out zlab.bu.edu/~rong/dock

Richard Gillilan
MacCHESS

On Thursday, May 8, 2003, at 01:40  PM, Pandey, Jaya wrote:

> Can somebody send me a user freindly site for elementary scoring of two
> docked proteins. Help will be appreciated. Also, the reference for the
> citerias and the range taken to be in consideration for evaluating a 
> docked
> complex.
>
> Thanks,
>
> Jaya


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