From owner-chemistry@ccl.net Mon Jun 4 08:27:00 2012 From: "Darpan Aulakh darpan.aulakh2011-,-gmail.com" To: CCL Subject: CCL: How to calculate the EDA Message-Id: <-47025-120602065755-3983-ePFBa1PPFjdrDf5ZEy1/lA\a/server.ccl.net> X-Original-From: Darpan Aulakh Content-Type: multipart/alternative; boundary=047d7b2edfe9d4ad1104c17b2b17 Date: Sat, 2 Jun 2012 16:27:47 +0530 MIME-Version: 1.0 Sent to CCL by: Darpan Aulakh [darpan.aulakh2011**gmail.com] --047d7b2edfe9d4ad1104c17b2b17 Content-Type: text/plain; charset=ISO-8859-1 Dear All I want to carry out the energy decomposition analysis (especially to calculate the dispersion component). Is SAPT the only way?? Can anyone suggest any other windows based software to complete the purpose? Thanks in advance. --047d7b2edfe9d4ad1104c17b2b17 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All
I want to carry out the energy decomposition analysis (especial= ly to calculate the dispersion component). Is SAPT the only way?? Can anyon= e suggest any other windows based software to complete the purpose?
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 Thanks in advance.

--047d7b2edfe9d4ad1104c17b2b17-- From owner-chemistry@ccl.net Mon Jun 4 11:07:00 2012 From: "Egbert Zojer egbert.zojer*|*tugraz.at" To: CCL Subject: CCL: classical force fields for metal-organic interaction Message-Id: <-47026-120604105225-10528-EBDBcjz64yYBfQ+sGABRNA::server.ccl.net> X-Original-From: "Egbert Zojer" Date: Mon, 4 Jun 2012 10:52:24 -0400 Sent to CCL by: "Egbert Zojer" [egbert.zojer|,|tugraz.at] Dear CCL members, I was wondering, whether there are any improved classical force-fields to more reliably describe the (mostly van der Waals type) - i.e., non-bonding - interaction between organic molecules (typically conjugated) and metal surfaces (typically Au(111)). Currently we are using UFF and would like to test the reliability of our results. Thank you ! Egbert Zojer From owner-chemistry@ccl.net Mon Jun 4 12:36:00 2012 From: "Oellien, F (Frank) frank.oellien:_:msd.de" To: CCL Subject: CCL: German Conference on Chemoinformatics - Call for Paper Message-Id: <-47027-120604114733-22234-lph1d/9M5cpjiJA+e9QFsw|-|server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-Language: en-US Content-Type: multipart/related; boundary="_004_00FE5FB90A64044BA1B6542C213F3F05F254649855BEBRMXP51002m_"; type="multipart/alternative" Date: Mon, 4 Jun 2012 17:47:20 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien#%#msd.de] --_004_00FE5FB90A64044BA1B6542C213F3F05F254649855BEBRMXP51002m_ Content-Type: multipart/alternative; boundary="_000_00FE5FB90A64044BA1B6542C213F3F05F254649855BEBRMXP51002m_" --_000_00FE5FB90A64044BA1B6542C213F3F05F254649855BEBRMXP51002m_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable CALL FOR PAPERS 8th German Conference on Chemoinformatics (GCC2012) Hotel 'Der Achtermann', Goslar, Germany 11 - 13 November 2012 Dear Colleagues, The CIC division of the German Chemical Society announces the 8. German Con= ference on Chemoinformatics (GCC2012) (http://www.gdch.de/gcc2012) to be he= ld in Goslar, Germany, November 11 - 13, 2012. We wish to attract both indu= strial and academic scientists in this field. The scientific program will i= nclude plenary lectures as well as presentation of posters, projects and so= ftware. The conference language is English. We are inviting the submission of abstracts for talks, posters and free sof= tware contributions in the following plenary sessions: * Chemoinformatics and Drug Discovery * Chemical Information, Patents, and Databases * Molecular Modelling * Computational Material Science and Nanotechnology In addition other highlights in the field of Computational Chemistry are al= so welcome. There is a limited number of scholarships available. Applications have to b= e send to the German Chemical Society until September 1, 2012. The deadline for the submissions of oral contributions is August 1, 2012. T= he submission deadline for posters and free software session contributions = is September 1, 2012. Please visit our online submission form on http://www.gdch.de/gcc2012 to su= bmit your abstract. Invited Speakers this year are: * Andreas Bender, University of Cambridge/UK * Lucio Colombi Ciacchi, Bremen/DE * Gregory Landrum, Novartis, Basel/CH * Randall Marcinko, Mei, Stanford/US * Klaus-J=FCrgen Schleifer, BASF, Ludwigshafen/DE * Rebecca Wade, HITS, Heidelberg/DE * Engelbert Zass, ETH, Zurich/CH Visit the conference website at http://www.gdch.de/gcc2012 for more informa= tion. Frank Oellien Chairman GDCh CIC Division Dr. Frank Oellien Computational Sciences / Molecular Discovery Sciences MSD Animal Health Germany E-Mail: Phone: Fax: frank.oellien(_)msd.de +49 (6130) 948 365 +49 (6130) 948 517 [cid:image003.png(_)01CD427A.17400F90] Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany www.msd-animal-health.com Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe ve= rsandt. Hierzu geh=F6ren folgende Vertriebsunternehmen: Humanarzneimittel: MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=FCnchen B 64194 Gesch=E4ftsf=FChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Thom= as Lang, Dr. Veit Stoll Aufsichtsratsvorsitzender: Dr. Axel Breitstadt Tierarzneimittel: Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=DFheim; HR M=FCnc= hen B 138151 Gesch=E4ftsf=FChrer: Dr. Daniel Sicher Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflic= htangaben --_000_00FE5FB90A64044BA1B6542C213F3F05F254649855BEBRMXP51002m_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

CALL FOR PAPERS

8th German Conference on Chemoinformatics (GCC2012)

Hotel 'Der Achtermann', Goslar, Germany=

11 - 13 November 2012

 

Dear Colleagues,

 

The CIC division of the German Chemical Society announces the 8.= German Conference on Chemoinformatics (GCC2012) (http://www.gdch.de/gcc2012) to be held in Goslar, Germany= , November 11 - 13, 2012. We wish to attract both in= dustrial and academic scientists in this field. The scientific program will= include plenary lectures as well as presentation of posters, projects and = software. The conference language is English.

 

We are inviting th= e submission of abstracts for talks, posters and free software contribution= s in the following plenary sessions:

* Chemoinformatics and Drug Discovery<= /span>

* Chemical Information= , Patents, and Databases

* Molecular Modelling

* Computational Material Science and Nanotechnolog= y

&nbs= p;

In addition o= ther highlights in the field of Computational Chemistry are also welcome.

 <= /o:p>

There is a limit= ed number of scholarships available. Applications have to be send to the Ge= rman Chemical Society until September 1, 2012.

 

The deadline for the submissions of oral co= ntributions is August 1, 2012. The submission deadline for posters and free= software session contributions is September 1, 2012.

=

 

Please visit our online submission f= orm on http://www.gdch.de/gcc2012 to submit your abstract.

 

Invited Speakers this year are:

* Andreas Bender, University of Cambridg= e/UK

* Luci= o Colombi Ciacchi, Bremen/DE

<= span lang=3DEN-US>* Gregory Landrum, Novartis, Basel/CH

* Randall Marcinko, Mei, Stanf= ord/US

* Klaus-J=FCrgen Schlei= fer, BASF, Ludwigshafen/DE

* Rebecca = Wade, HITS, Heidelberg/DE

* Engelbert= Zass, ETH, Zurich/CH

 

Visit the conference websi= te at http://www.gdch.de/gcc2012= for more information.

 

Frank Oellien

Chairman GDCh CIC Division

 

 

Dr. Frank Oe= llien
Computational Sciences / Mol= ecular Discovery Sciences

MSD Animal Health Germa= ny

=  

<= tr>
E-Mail:
Phone:
Fax:

frank.oellien(_)msd.de
+49 (6130) 948 365
+49 (6130) 948 517

Intervet Innovation GmbH
Zur Propstei
55270 Schwabenheim, Germany=

www.msd-animal-health.com

 

 

 

 

Hinweis: Diese E= mail wird von einem Unternehmen der deutschen MSD-Gruppe versandt. Hierzu g= eh=F6ren folgende Vertriebsunternehmen:

Humanarzneimittel:

MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=FCnchen B 64194=
Gesch=E4ftsf=FChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Thom= as Lang, Dr. Veit Stoll
Aufsichtsratsvorsitzender: Dr. Axel Breitstadt

Tierarzneimittel:

Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=DFheim; HR M=FCnc= hen B 138151
Gesch=E4ftsf=FChrer: Dr. Daniel Sicher

Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflic= htangaben
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8+pYG99hrWZVoqO6pkZoGUkUrItroV8L57T3aPEZnolWfw7KRpim7u/Cmoh3Uemqr3/9qNFT/huf oVcN9wiBQJiIe1evhZAQ3zepf5NqD3DfOOe98661Q/OhBVkLsnZoQdaOvgMy/qed7/f8f2ZiS/SH cgGMAAAAAElFTkSuQmCC --_004_00FE5FB90A64044BA1B6542C213F3F05F254649855BEBRMXP51002m_-- From owner-chemistry@ccl.net Mon Jun 4 13:11:00 2012 From: "Mehdi Esrafili m_esrafili.-*-.yahoo.com" To: CCL Subject: CCL: How to calculate the EDA Message-Id: <-47028-120604130956-25177-hn6Mm5GcMEgzcs3TqPSQBQ-*-server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="-5575541-1253189034-1338829787=:83945" Date: Mon, 4 Jun 2012 10:09:47 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili:yahoo.com] ---5575541-1253189034-1338829787=:83945 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable You may use GAMESS program for energy decomposition analysis (EDA) based on= Morokuma method. This program is free of charge and also has windows/linux= version.=0A=0ASincerely=0AMehdi=0A=0A=A0=0A=A0=0A-------------------------= ---------------------------------------------------------------------------= --------------------------=A0=A0=0A`The man who makes no mistakes does not = usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (182= 2-1900)=0A-----------------------------------------------------------------= ------------------------------------------------------------- =0AMehdi D. E= srafili, Ph.D.=0AAssistant Professor of Physical Chemistry=A0=0ACurrent add= ress:=A0Department of Chemistry, =0AFaculty of Basic Sciences,University of= =0AMaragheh, Iran. =0AE-mail 1:m_esrafili- -yahoo.com=0AE-mail 2: esrafili- -ma= ragheh.ac.ir=0A------------------------------------------------------------= ------------------------------------------------------------------ =0A=0A= =0A________________________________=0A From: "Darpan Aulakh darpan.aulakh20= 11-,-gmail.com" =0ATo: "Esrafili, Mehdi D = " =0ASent: Saturday, June 2, 2012 3:27 PM=0ASubject:= CCL: How to calculate the EDA=0A =0A=0ADear All=0AI want to carry out the = energy decomposition analysis (especially to calculate the dispersion compo= nent). Is SAPT the only way?? Can anyone suggest any other windows based so= ftware to complete the purpose?=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Thanks in advance. ---5575541-1253189034-1338829787=:83945 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
You may us= e GAMESS program for energy decomposition analysis (EDA) based on Morokuma = method. This program is free of charge and also has windows/linux version.<= br>
Sincerely
Mehdi
 
 
------------------------------------------= ---------------------------------------------------------------------------= ---------  
`The man who makes no mistakes does not usual= ly make anything.'
          &nb= sp;            =            Edward John Ph= elps (1822-1900)
--------------------------------------------------= ---------------------------------------------------------------------------= -
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chem= istry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran. <= /div>
E-mail 1: m_esrafili- -yahoo.com
E-mail 2:
esrafi= li- -maragheh.ac.ir
----------------------------------------------------------------------= --------------------------------------------------------


From: "Darpan Aulakh darpan.aulakh2011-,-gmail.com" <own= er-chemistry- -ccl.net>
To: "Esrafili, Mehdi D -i= d#3za-" <m_esrafili- -yahoo.com>
Sent: Saturday, June 2, 2012 3:27 PM
Subject: CCL: How to calculate the EDA
<= /font>

=0A
Dear All
I want to carry = out the energy decomposition analysis (especially to calculate the dispersi= on component). Is SAPT the only way?? Can anyone suggest any other windows = based software to complete the purpose?
     &n= bsp;            = ;            Thanks = in advance.
=0A
=0A


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