From chemistry-request@ccl.net Thu Mar 10 04:24:05 2005 Received: from web1.ulb.ac.be (unica.ulb.ac.be [164.15.59.200]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2A9O3uZ014746 for ; Thu, 10 Mar 2005 04:24:04 -0500 Received: from wwwdev.ulb.ac.be (resu1 [164.15.59.200]) by web1.ulb.ac.be (8.8.8/3.17.1.ap (resu)) id JAA26534; Thu, 10 Mar 2005 09:43:40 +0100 (MET) for chemistry = ccl.net Date: Thu, 10 Mar 2005 09:43:40 +0100 (MET) Message-Id: <200503100843.JAA26534 = web1.ulb.ac.be> From: Goedele Roos To: chemistry = ccl.net X-sender-IP: 81.83.110.248 Subject: optimalization failure X-Mailer: Webmail ULB v2.1 X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I want to optimise a molecule to groundstate. My calculation converges, but when I calculate the frequencies, I have one negative eigenvalue, which means that my optimised structure is in fact a TS. What can I do in my optimalization procedure to obtain a true groundstate? Thank you in advance for help, Goedele Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 From chemistry-request@ccl.net Thu Mar 10 05:40:17 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2AAeGuZ018171 for ; Thu, 10 Mar 2005 05:40:16 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j2AAeGR9018169 for chemistry = ccl.net; Thu, 10 Mar 2005 05:40:16 -0500 Date: Thu, 10 Mar 2005 05:40:16 -0500 Message-Id: <200503101040.j2AAeGR9018169 = server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request = ccl.net using -f From: "xiaojun, , liu" To: chemistry = ccl.net X-Web-Message-Number: 050310043658-15197 Subject: W:looing for a program X-Spam-Status: No, hits=2.0 required=7.5 tests=DNS_FROM_RFCI_DSN autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all I am looking for a free program called Surfit, which can give vibrational frequencies of three-atom molecules, such as Polfit for two-atom molecules. Who knows where I can get it? Thank you in advance! Best regars! yours liuxj From chemistry-request@ccl.net Thu Mar 10 11:37:36 2005 Received: from atom.chem.iupui.edu (atom.chem.iupui.edu [134.68.137.125]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2AGbZuZ007677 for ; Thu, 10 Mar 2005 11:37:35 -0500 Received: from chem.iupui.edu (in-137-236.dhcp-134-68.iupui.edu [134.68.137.236]) by atom.chem.iupui.edu (Postfix) with ESMTP id 2051E112DD54; Thu, 10 Mar 2005 09:47:18 -0600 (CST) Message-ID: <423079CD.268012AA {} chem.iupui.edu> Date: Thu, 10 Mar 2005 10:46:05 -0600 From: "Boyd, D." X-Mailer: Mozilla 4.75C-CCK-MCD {C-UDP; EBM-APPLE} (Macintosh; U; PPC) X-Accept-Language: en MIME-Version: 1.0 To: CCL , CHMINF-L Subject: molecular similarity Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, Is there a web server where one can submit SMILES or molfiles and have a Tanimoto similarity score computed? Thanks, Don Donald B. Boyd, Ph.D. Research Professor of Chemistry Indiana University-Purdue University at Indianapolis From chemistry-request@ccl.net Thu Mar 10 10:22:00 2005 Received: from imap.univie.ac.at (mail.univie.ac.at [131.130.1.27]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2AFLxuZ002324 for ; Thu, 10 Mar 2005 10:21:59 -0500 Received: from univie.ac.at (cm.mpi.univie.ac.at [131.130.14.100]) by imap.univie.ac.at (8.12.10/8.12.10) with ESMTP id j2AE4b1K539382 for ; Thu, 10 Mar 2005 15:04:46 +0100 Message-ID: <423053F5.5050105 * univie.ac.at> Date: Thu, 10 Mar 2005 15:04:37 +0100 From: Joachim Paier User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry * ccl.net Subject: time per SCF-cycle Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-DCC-ZID-Univie-Metrics: mx9.univie.ac.at 4247; Body=1 Fuz1=1 Fuz2=1 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello CCL-readers, I've a naive question ... is it possible to check the timing of one SCF-cycle in Gaussian03???? .. I guess it's roughly the JOB CPU TIME divided thorugh the number of SCF-cycles ... but this is of course including setup of the Fock-Matrix, e.g. etc. etc ... I thank you in advance for your help!! regards, Joachim -- ---------------------------------------------------------------------- Joachim A. Paier email: Joachim.Paier * univie.ac.at Institut fuer Materialphysik phone: +43-1-4277-51406 Uni Wien, Sensengasse 8/12 A-1090 Wien, AUSTRIA ---------------------------------------------------------------------- From chemistry-request@ccl.net Thu Mar 10 13:17:34 2005 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2AIHWuZ013231 for ; Thu, 10 Mar 2005 13:17:33 -0500 To: chminf-l * listserv.indiana.edu, chemistry * server.ccl.net, qsar_society * accelrys.com Subject: Last call for nominations for Int. QSAR and Modelling Society Chair MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Osman F Guner Date: Thu, 10 Mar 2005 08:47:11 -0800 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 03/10/2005 10:17:37 AM, Serialize complete at 03/10/2005 10:17:37 AM Content-Type: multipart/alternative; boundary="=_alternative 005C362088256FC0_=" X-Spam-Status: No, hits=0.6 required=7.5 tests=FVGT_s_OBFU_Q1,HTML_MESSAGE, MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 005C362088256FC0_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Hello all: This is a reminder. We will collect nominations for the Society Chair up=20 until the end of March... After which we will set up and electronic=20 ballot. Please also let us know if YOU are interested in being considered for=20 serving at the Society Board of Directors Here is the earlier announcement: International QSAR and Modeling Society invites you to nominate candidates = for the next Chair of the Society who will be serving for the period=20 between 2006-2010. You can see the current members of the Board and=20 Officers, at the Society Web site (http://www.qsar.org/aboutsoc/board.htm ).=20 Please forward me your candidates together with a brief description why=20 you feel your candidate should be elected. If possible, a copy of the CV=20 will also help (otherwise, we can contact the candidate for it). We will=20 collect nominations until the end of March, after which an electronic=20 ballot Web site will be developed to enable voting.=20 Let us also know if you are personally interested in volunteering for the=20 Board or any of the available office positions. =20 Thx...Osman=20 P.S. Please send your respond directly to me but not to the entire list=20 (caution: if you click "reply" to this message, both CHMINF-L and=20 QSAR-Society list servers will automatically deploy your message to all=20 subscribers)=20 Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman * accelrys.com, http://www.accelrys.com --=_alternative 005C362088256FC0_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Hello all:

This is a reminder.  We will co= llect nominations for the Society Chair up until the end of March...  After which we will set up and electronic ballot.

Please also let us know if YOU are i= nterested in being considered for serving at the Society Board of Directors

Here is the earlier announcement:



International QSAR and Modeling Society invites you to nominate candidates for the next Chair of the Society who will be serving for the period between 2006-2010.  You can see the current members of the Board and Officers, at the Society Web site (http://www.qsar.org/aboutsoc/board.htm).

Please forward me your candidates together with a brief description why you feel your candidate should be elected.  If possible, a copy of the CV will also help (otherwise, we can contact the candidate for it).  We will collect nominations until the end of March, after which an electronic ballot Web site will be developed to enable voting.

Let us also know if you are personally interested in volunteering for the Board or any of the available office positions.  

Thx...Osman

P.S.  Please send your respond directly to me but not to the entire list (caution: if you click "reply" to this message, both CHMINF-L and QSAR-Society list servers will automatically deploy your message to all subscribers)

Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc.,  858-799-5341
osman * accelrys.com, http://www.accelrys.com --=_alternative 005C362088256FC0_=-- From chemistry-request@ccl.net Thu Mar 10 10:47:07 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2AFl6uZ004034 for ; Thu, 10 Mar 2005 10:47:06 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j2AFl6Ns004032 for chemistry :: ccl.net; Thu, 10 Mar 2005 10:47:06 -0500 Date: Thu, 10 Mar 2005 10:47:06 -0500 Message-Id: <200503101547.j2AFl6Ns004032 :: server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request :: ccl.net using -f From: "Matthew, , Thorne" To: chemistry :: ccl.net X-Web-Message-Number: 050310091812-31475 Subject: W:Writing opportunities for Drug Discovery Today X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi I am an editor on Elsevier's bi-monthly journal, Drug Discovery Today, and I'd be interested in talking to any CCL members who would like to write short synopses about current research papers in the field of chemistry and in silico/computational methodology that would be relevant to the drug discovery community. Please contact me at the following email address for further details Thanks Matthew m.thorne :: elsevier.com