From owner-chemistry@ccl.net Thu Feb 25 08:46:00 2010
From: "Carlos Alberto Ortega Zu iga caoz96]~[yahoo.es" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: How i do to configure mi computer to use more MW or more proc?
Message-Id: <-41327-100224165533-5177-HWNlAqDN70twZqtL+rdBHw+*+server.ccl.net>
X-Original-From: "Carlos Alberto Ortega Zu  iga" <caoz96]-[yahoo.es>
Date: Wed, 24 Feb 2010 16:55:30 -0500


Sent to CCL by: "Carlos Alberto Ortega Zu  iga" [caoz96\a/yahoo.es]
Greetings
I am chemist of university of cartagena (Colombia), i like this web, i see various help in use of programs of computational chemistry.
I have Linux Red Hat 5.3, Gaussian 03 and i have a computer DELL precision T7400, it have 2 processors Intel(R) Xeon(R) X5472 3.00GHz.
When use Gaussian i put in the input:

%mem=300MW
%nproc=4

I can't put more MW or more proc,

Appear messages of error.

How i do to put o configure mi computer to use more MW or more proc?

Pardon for mi english.

Thanks for help me.


From owner-chemistry@ccl.net Thu Feb 25 09:21:00 2010
From: "Laurence Leherte laurence.leherte**fundp.ac.be" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL: Conference RCTF 2010 - Namur (Belgium)
Message-Id: <-41328-100225031644-10759-lky+hEg5/08k3IUVy/1BDw^-^server.ccl.net>
X-Original-From: "Laurence  Leherte" <laurence.leherte!=!fundp.ac.be>
Date: Thu, 25 Feb 2010 03:16:40 -0500


Sent to CCL by: "Laurence  Leherte" [laurence.leherte|-|fundp.ac.be]
Dear CCL Subscribers,

we wish to announce the following Conference that will be held at the University of Namur (FUNDP, Belgium), on July 4-8, 2010.

Il is entitled "12ieme Rencontre des Chimistes Theoriciens Francophones", with a special day (July, the 8th) organized in the honour of Prof. Jean-Marie Andr.  

All information is available at http://www.fundp.ac.be/rctf-2010.

Invited speakers:
------------------
Prof. Fabienne Alary (Universite de Toulouse 3, F)
Dr. Ilaria Ciofini (ENSC, Paris, F)
Prof. Enrico Clementi (IAQMS)
Dr. Michele Desouter-Lecomte (Universite Paris 11, F)
Prof. Martin Field (Universite Grenoble 1, F)
Dr. Fabien Gatti (Universite Montpellier 2, F)
Prof. Paul Geerlings (Vrije Universiteit Brussel, B)
Prof. Kwang S. Kim (POSTECH, Pohang, SK)
Prof. Thanh Tung Nguyen-Dan (Universite Laval, CA)
Prof. Yngve hrn (University of Florida, USA)
Prof. Pekka Pyykk (IAQMS)
Prof. Andres Reyes Velasco (Universidad de Colombia, CO)
Prof. ZhiGang Shuai (Chinese Acad. Sci. Beijing, CN)
Prof. Jacques Weber (Universit de Genve, CH)

Themes:
-------
Structure electronique
Dynamique
Spectroscopies et vibrations
Biomolecules
Reactivite
Le futur de la chimie quantique - (in english)

Coordinators and Organizers :
------------------------------
Dr. Eric Perpte (Universit de Namur, B)
Prof. Daniel Vercauteren (Universit de Namur, B)
Prof. Michel Godefroid (ULB, Bruxelles, B)
Prof. Franoise Remacle (ULg, Lige, B)
Dr. Marie-Claude Andr (Universit de Namur, B)
Prof. Benot Champagne (Universit de Namur, B)
Dr. Joseph Fripiat (Universit de Namur, B)
Dr. Denis Jacquemin (Universit de Namur, B)
Dr. Laurence Leherte (Universit de Namur, B)
Dr. Catherine Michaux (Universit de Namur, B)
Prof. Carlo Adamo (ENSC, Paris, F)
Prof. Xavier Assfeld (Universit de Nancy 1, F)
Prof. Henri Chermette (Universit de Lyon 1, F)
Prof. Claude Pouchan (Universit de Pau, F)

Contact :
----------
http://www.fundp.ac.be/rctf-2010
rctf-2010 . fundp.ac.be (or eric.perpete . fundp.ac.be)
Fax. +32 81 72 45 66
Tel. +32 81 72 45 68




Best regards,

Laurence Leherte
Laboratoire de Physico-Chimie Informatique
Unite de Chimie Physique Theorique et Structurale
Facultes Universitaires Notre-Dame de la Paix (FUNDP)
Rue de Bruxelles, 61
B-5000 Namur (Belgium)


From owner-chemistry@ccl.net Thu Feb 25 13:00:01 2010
From: "Peter Burger burger__chemie.uni-hamburg.de" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: G09: IRC=FCCARDS
Message-Id: <-41329-100225125544-11341-UGWA7olcgIvsdBin7CwE4Q*|*server.ccl.net>
X-Original-From: "Peter  Burger" <burger _ chemie.uni-hamburg.de>
Date: Thu, 25 Feb 2010 12:55:40 -0500


Sent to CCL by: "Peter  Burger" [burger(a)chemie.uni-hamburg.de]
Dear CCLers

since g09 has changed its input format for IRC I was 
wondering whether there is an IOP switch, which allows
to read forces from the input file via FCCARDS rather
than from the checkpoint file.

Regards

Peter


From owner-chemistry@ccl.net Thu Feb 25 16:06:00 2010
From: "James G Prudhomme jprudhomme*healthtech.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: CHI's 10th Structure-Based Design Event
Message-Id: <-41330-100225152037-3852-GjagzOy5TxKrEXge+WbeLQ%server.ccl.net>
X-Original-From: "James G Prudhomme" <jprudhomme^_^healthtech.com>
Date: Thu, 25 Feb 2010 15:20:33 -0500


Sent to CCL by: "James G Prudhomme" [jprudhomme() healthtech.com]
Join us for CHI's 10th Anniversary Event...

STRUCTURE-BASED DRUG DESIGN:
Multidisciplinary Innovations and Structural Insights to Enhance 
Drug Discovery

June 23-25, 2010
Royal Sonesta Hotel, Cambridge, MA

Register by March 26 and Save up to $350
www.healthtech.com/sbd

In this program, we wish to highlight some recent breakthrough stories 
and successes using SBDD driven by medicinal chemistry, computational 
and biophysical approaches. This conference continues to offer both 
new attendees and alumni insights into the latest work of community 
thought-leaders as well as invaluable networking opportunities.

Topics Include:
- Selectivity Optimization: Using Structure to Optimize Selectivity
- In Silico Discovery of Small Molecule Binders
- New Computational Methods in SBDD
- Targeting of Protein-Protein Interactions
- New Advances in Docking
- Impact of SBDD on Small Molecule Drug Discovery
- GPCR Drug Discovery
- Workshop: Therapeutic Target Space: Methods for Druggability Assessment

View the full agenda and register at www.healthtech.com/SBD or call 781-972-5400

Interested in Sponsoring and/or Exhibiting?
Contact Katelin Fitzgerald at 781-972-5458, kfitzgerald\a/healthtech.com

Organizer: Cambridge Healthtech Institute


From owner-chemistry@ccl.net Thu Feb 25 22:53:00 2010
From: "Jim Prudhomme jprudhomme:_:healthtech.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: CHI's 10th Annual Structure-Based Design Conference
Message-Id: <-41331-100225160430-7753-Dz/DSR6zbs1p1wuH+j+Abw+*+server.ccl.net>
X-Original-From: "Jim Prudhomme" <jprudhomme . healthtech.com>
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Date: Thu, 25 Feb 2010 15:28:26 -0500
MIME-Version: 1.0


Sent to CCL by: "Jim Prudhomme" [jprudhomme(_)healthtech.com]
This is a multi-part message in MIME format.

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Join us for CHI's 10th Anniversary Event...

 

STRUCTURE-BASED DRUG DESIGN:

Multidisciplinary Innovations and Structural Insights to Enhance Drug
Discovery

 

June 23-25, 2010

Royal Sonesta Hotel, Cambridge, MA

 

Register by March 26 and Save up to $350

www.healthtech.com/sbd



In this program, we wish to highlight some recent breakthrough stories and
successes using SBDD driven by medicinal 
chemistry, computational and biophysical approaches. This conference
continues to offer both new attendees and 
alumni insights into the latest work of community thought-leaders as well as
invaluable networking opportunities.

 

Topics Include:

- Selectivity Optimization: Using Structure to Optimize Selectivity

- In Silico Discovery of Small Molecule Binders

- New Computational Methods in SBDD

- Targeting of Protein-Protein Interactions

- New Advances in Docking

- Impact of SBDD on Small Molecule Drug Discovery

- GPCR Drug Discovery

- Workshop: Therapeutic Target Space: Methods for Druggability Assessment

 

View the full agenda and register at www.healthtech.com/sbd or call
781-972-5400

 

Interested in Sponsoring and/or Exhibiting?

Contact Katelin Fitzgerald at 781-972-5458, kfitzgerald!^!healthtech.com



Organizer: Cambridge Healthtech Institute

 

 

James Prudhomme

Marketing Manager

Cambridge Healthtech Institute

250 First Avenue, Suite 300

Needham, MA 02494

Direct: 781-972-5486

Fax: 781-972-5425

www.healthtech.com

 


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<div class=3DSection1>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Join
us for CHI's 10th Anniversary Event...<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>STRUCTURE-BAS=
ED
DRUG DESIGN:<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Multidiscipli=
nary
Innovations and Structural Insights to Enhance Drug =
Discovery<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>June
23-25, 2010<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Royal
Sonesta Hotel, Cambridge, MA<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Register
by March 26 and Save up to $350<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><a
href=3D"http://www.healthtech.com/sbd">www.healthtech.com/sbd</a><br>
<br>
<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>In
this program, we wish to highlight some recent breakthrough stories and
successes using SBDD driven by medicinal <br>
chemistry, computational and biophysical approaches. This conference =
continues
to offer both new attendees and <br>
alumni insights into the latest work of community thought-leaders as =
well as
invaluable networking opportunities.<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Topics
Include:<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
Selectivity Optimization: Using Structure to Optimize =
Selectivity<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
In Silico Discovery of Small Molecule Binders<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
New Computational Methods in SBDD<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
Targeting of Protein-Protein Interactions<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
New Advances in Docking<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
Impact of SBDD on Small Molecule Drug Discovery<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
GPCR Drug Discovery<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>-
Workshop: Therapeutic Target Space: Methods for Druggability =
Assessment<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>View
the full agenda and register at <a =
href=3D"http://www.healthtech.com/sbd">www.healthtech.com/sbd</a>
or call 781-972-5400<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Interested
in Sponsoring and/or Exhibiting?<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Contact
Katelin Fitzgerald at 781-972-5458, <a =
href=3D"mailto:kfitzgerald!^!healthtech.com">kfitzgerald!^!healthtech.com</a>=
<br>
<br>
<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Organizer:
Cambridge Healthtech Institute<o:p></o:p></span></p>

<div =
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<p class=3DMsoNormal style=3D'border:none;padding:0in'><span =
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font-family:"Arial","sans-serif"'><o:p>&nbsp;</o:p></span></p>

</div>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>James
Prudhomme<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Marketing
Manager<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Cambridge
Healthtech Institute<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>250
First Avenue, Suite 300<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Needham,
MA 02494<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Direct:
781-972-5486<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Fax:
781-972-5425<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>www.healthtec=
h.com<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p>

</div>

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