From owner-chemistry@ccl.net Fri Apr 3 06:00:02 2009 From: "Philippe Carbonniere philippe.carbonniere*o*univ-pau.fr" To: CCL Subject: CCL:G: overtone and combination bands Message-Id: <-39002-090403044925-22026-bQ7aGHtH7XKnTa6M1EqfFQ() server.ccl.net> X-Original-From: Philippe Carbonniere Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 03 Apr 2009 10:50:42 +0200 MIME-Version: 1.0 Sent to CCL by: Philippe Carbonniere [philippe.carbonniere+/-univ-pau.fr] You can compute overtones and combination bands from the keyword freq=anharm in G03. Sincerely yours, Philippe Carbonniere Serdar Badoglu sbadoglu!A!gazi.edu.tr a écrit : >Sent to CCL by: "Serdar Badoglu" [sbadoglu a gazi.edu.tr] >Hi to all CCLers. I have some extra peaks in my experimental IR spectrum >which are not available in Gaussian calculated spectrum. I know that these >calculated bands are only the fundamentals but somehow I need to compute the >overtones and combinations bands of my molecule, preferably in Gaussian03. >Is it possible, and how?> > > > > -- Philippe Carbonnière, Maître de conférence Institut Pluridisciplinaire de Recherche en Environnement et Matériaux (IPREM, UMR5254) Laboratoire de Chimie Physique (LCP) F-64000 Pau Tel : 00 33 5 59 40 78 58 Fax : 00 33 5 59 40 78 62 From owner-chemistry@ccl.net Fri Apr 3 06:44:01 2009 From: "Vincent Xianlong Wang xloongw]^[yahoo.com" To: CCL Subject: CCL:G: "Final forces over variables" and "-nan" in the Gaussian output. Message-Id: <-39003-090403040518-19232-MI9vGdXs0w8o4d06iKnMdA===server.ccl.net> X-Original-From: Vincent Xianlong Wang Content-Type: text/plain; charset=us-ascii Date: Fri, 3 Apr 2009 01:05:04 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Vincent Xianlong Wang [xloongw]-[yahoo.com] Hi Roman, I assume it is short for "Not A Number". So, it is an overflow issue. Vincent ----- Original Message ---- > From: Roman D Gorbunov rgorbuno]~[aecom.yu.edu To: "Wang, Xianlong " Sent: Friday, April 3, 2009 6:34:54 AM Subject: CCL:G: "Final forces over variables" and "-nan" in the Gaussian output. Sent to CCL by: "Roman D Gorbunov" [rgorbuno(~)aecom.yu.edu] Dear CCL Subscribers, In my Gaussian output file after the "Final forces over variables, Energy=-1.78040761D+03:" there are a lot of "-nan". Does anybody know what does it means? Thank you in advance, Romanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Apr 3 08:06:00 2009 From: "Conley, Michael mconley:+:leadscope.com" To: CCL Subject: CCL: Insilicofirst - New Collaboration in Toxicity Assessment Message-Id: <-39004-090403080404-5175-yMrb+8NexAltLQVtnXpigA]~[server.ccl.net> X-Original-From: "Conley, Michael" content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C9B454.409042A4" Date: Fri, 3 Apr 2009 08:03:51 -0400 MIME-Version: 1.0 Sent to CCL by: "Conley, Michael" [mconley(-)leadscope.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C9B454.409042A4 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable April 3, 2009 - Leadscope, Lhasa Limited, Multicase and Molecular Networks GmbH have launched a new collaboration providing toxicity assessment through a single common user interface. The new collaboration is Insilicofirst. Insilicofirst brings together the world's leading organizations in toxicity prediction systems. This partnership combines highly regarded scientific knowledge with expertise in toxicity assessment through in silico predictive software development.=20 The initial phase of this collaboration, now available, is the development of a common user interface using the four founding partners' respective toxicity tools. Through www.insilicofirst.com scientists can obtain toxicity information, from all four partners, through a single query. =20 A query can be entered via a Mol/SD file, SMILES, Compound/Synonym Name or Registry Number. Data available includes model predictions, metabolism and reactivity and published data. Users' initial search to see what data are available through Insilicofirst can be performed at no cost. The system completes a similarity search for analogs and also determines which models are appropriate for the query compound based on a domain of applicability analysis. Based on these analyses, the available products are shown along with their associated cost. Users can limit their search criteria by categories (i.e. carcinogenicity, genotoxicity, chronic, skin sensitization, etc), by product types (model predictions, metabolism and reactivity or published data) or by Vendors. The Insilicofirst collaboration addresses the need to reduce the amount of time spent by scientists in referencing disparate sources of data to aid decision making related to toxicity assessment. Also, it will offer an efficient and cost-effective response to the EU REACH legislation and the desire to reduce animal testing.=20 The next phase of this collaboration will be the development of a pioneering integrated prediction system to support environmental toxicological assessment. To find out more about the Insilicofirst collaboration please visit www.insilicofirst.com . Loftus Lucas CEO, Leadscope, Inc. =20 David Watson CEO, Lhasa Limited =20 Giles Klopman CEO, Multicase =20 Johann Gasteiger CEO, Molecular Networks, GmbH =20 =20 ------_=_NextPart_001_01C9B454.409042A4 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

April 3, = 2009 – Leadscope, Lhasa Limited, Multicase and Molecular Networks GmbH = have launched a new collaboration providing toxicity assessment through a = single common user interface.  The new collaboration is Insilicofirst= .

Insilicofirst brings together the world's leading = organizations in toxicity prediction systems. This partnership combines highly = regarded scientific knowledge with expertise in toxicity assessment through = in silico predictive software = development.

The initial phase = of this collaboration, now available, is the development of a common user = interface using the four founding partners’ respective toxicity tools.  Through www.insilicofirst.com = scientists can obtain toxicity information, from all four partners, through a = single query. 

A query can be = entered via a Mol/SD file, SMILES, Compound/Synonym Name or Registry Number.  = Data available includes model predictions, metabolism and reactivity and = published data.  Users’ initial search to see what data are available = through Insilicofirst can be performed at = no cost.  The system completes a similarity search for analogs and = also determines which models are appropriate for the query compound based on = a domain of applicability analysis.  Based on these analyses, the = available products are shown along with their associated cost.  Users can = limit their search criteria by categories (i.e. carcinogenicity, genotoxicity, chronic, skin sensitization, etc), by product types (model predictions, metabolism and reactivity or published data) or by = Vendors.

The Insilicofirst collaboration = addresses the need to reduce the amount of time spent by scientists in referencing = disparate sources of data to aid decision making related to toxicity assessment. = Also, it will offer an efficient and cost-effective response to the EU REACH = legislation and the desire to reduce animal testing.

The next phase of = this collaboration will be the development of a pioneering integrated prediction system to support environmental = toxicological assessment.

To find out more = about the Insilicofirst collaboration = please visit www.insilicofirst.com.<= /font>

Loftus Lucas

CEO, Leadscope, Inc.

 

David Watson

CEO, Lhasa Limited

 

Giles Klopman

CEO, Multicase

 

Johann Gasteiger

CEO, Molecular Networks, GmbH

 

 

------_=_NextPart_001_01C9B454.409042A4-- From owner-chemistry@ccl.net Fri Apr 3 08:50:01 2009 From: "Gabriela Guzman gabriela378 _ gmail.com" To: CCL Subject: CCL: Basis Message-Id: <-39005-090403083721-21281-0DuxoG6Ps6N+0SEu3wbymg(_)server.ccl.net> X-Original-From: "Gabriela Guzman" Date: Fri, 3 Apr 2009 08:37:17 -0400 Sent to CCL by: "Gabriela Guzman" [gabriela378#%#gmail.com] Please! can somebody tell me what is the better basis for sistem Mg2Ni, your help is appreciated. From owner-chemistry@ccl.net Fri Apr 3 10:10:00 2009 From: "Duy Le ttduyle^_^gmail.com" To: CCL Subject: CCL: Basis Message-Id: <-39006-090403094721-947-GqiSxiF+vfF553cNNeK8bw:_:server.ccl.net> X-Original-From: Duy Le Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 3 Apr 2009 09:46:52 -0400 MIME-Version: 1.0 Sent to CCL by: Duy Le [ttduyle . gmail.com] Hi, Usually, the bigger the better. Choose the biggest as you can. Also, it really depends on what are you interested in :-) Best, On Fri, Apr 3, 2009 at 8:37 AM, Gabriela Guzman gabriela378 _ gmail.com wrote: > > Sent to CCL by: "Gabriela =A0Guzman" [gabriela378#%#gmail.com] > =A0Please! can > =A0somebody tell me what is the better basis for sistem Mg2Ni, your help = is appreciated. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > > --=20 Men don't need hands to do things! From owner-chemistry@ccl.net Fri Apr 3 10:44:01 2009 From: "veronica ferraresi veroferraresi(0)gmail.com" To: CCL Subject: CCL: Basis Message-Id: <-39007-090403103032-12021-uxeua0kMYjpkk31niygfAQ=server.ccl.net> X-Original-From: veronica ferraresi Content-Type: multipart/alternative; boundary=0016368324824619380466a76309 Date: Fri, 3 Apr 2009 11:30:17 -0300 MIME-Version: 1.0 Sent to CCL by: veronica ferraresi [veroferraresi-.-gmail.com] --0016368324824619380466a76309 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello Gabriela, try searching here https://bse.pnl.gov/bse/portal Cheers, Vero. 2009/4/3 Gabriela Guzman gabriela378 _ gmail.com > > Sent to CCL by: "Gabriela Guzman" [gabriela378#%#gmail.com] > Please! can > somebody tell me what is the better basis for sistem Mg2Ni, your help is > appreciated.> > > --0016368324824619380466a76309 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Gabriela,
try searching here
https://bse.pnl.gov/bse/portal
Cheers, Vero.

2009/4/3 Gabriela Guzman gabriela378 _ gmail.com <owner-chemistry|ccl.net>

Sent to CCL by: "Gabriela =A0Guzman" [gabriela378#%#gmail.com]
=A0Please! can
=A0somebody tell me what is the better basis for sistem Mg2Ni, your help is= appreciated.



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--0016368324824619380466a76309-- From owner-chemistry@ccl.net Fri Apr 3 12:33:00 2009 From: "Anatoli Korkin a_korkin * yahoo.com" To: CCL Subject: CCL: NGC/CSTC 2009 meeting in Canada: final deadline for abstract submission - May 1 Message-Id: <-39008-090403123150-518-5cY3l86rit5A2Rgsg74OWQ() server.ccl.net> X-Original-From: Anatoli Korkin Content-Type: text/plain; charset=us-ascii Date: Fri, 3 Apr 2009 09:31:37 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Anatoli Korkin [a_korkin:+:yahoo.com] Dear CCLers, This is one-time last reminder about abstract submission deadline for NGC/CSTC 2009 meeting at McMaster University, Hamilton, Ontario, Canada (Agust 10-14, 2009) - MAY 1st (final deadline). For details, registration, and abstract submission, please, visit our web sites: http://www.atomicscaledesign.net/ngc2009/ or http://www.science.mcmaster.ca/cstc2009/ Best regards, Anatoli Korkin korkin-:-nanoandgiga.com