From chemistry-request@ccl.net Tue Oct 5 10:00:02 2004 Received: from mailwasher-b.lanl.gov (mailwasher.lanl.gov [192.65.95.54]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i95F00BF013691 for ; Tue, 5 Oct 2004 10:00:00 -0500 Received: from mailrelay2.lanl.gov (mailrelay2.lanl.gov [128.165.4.103]) by mailwasher-b.lanl.gov (8.12.11/8.12.11/(ccn-5)) with ESMTP id i95FBLbt003873 for ; Tue, 5 Oct 2004 09:11:22 -0600 Received: from t12mail.lanl.gov (t12mail.lanl.gov [128.165.22.99]) by mailrelay2.lanl.gov (8.12.11/8.12.11/(ccn-5)) with ESMTP id i95FB9gT015091 for ; Tue, 5 Oct 2004 09:11:12 -0600 Received: from magnesium.lanl.gov (magnesium.lanl.gov [128.165.22.112]) by t12mail.lanl.gov (Postfix) with ESMTP id 04B173BA67 for ; Tue, 5 Oct 2004 09:03:43 -0600 (MDT) From: Matt Challacombe Reply-To: MChalla~at~lanl.gov Organization: Theoretical Division, Group T-12, LANL To: "'chemistry~at~ccl.net'" Subject: Guess on change in geometry Date: Tue, 5 Oct 2004 09:11:09 -0600 User-Agent: KMail/1.6.2 MIME-Version: 1.0 Content-Disposition: inline Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Message-Id: <200410050911.09635.MChalla~at~ICE.LANL.GOV> X-PMX-Version: 4.6.0.99824 X-PMX-Version: 4.6.0.99824 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 haven't seen much in the quantum chemistry literature on methods for creating a new guess to start an SCF after a change in geometry. I'm guessing this is something that most code developers take for granted, and never really publish. Do any of you CCL'ers out there have the intimate details of these procedures for your code of choice? Thx, Matt -- Matt Challacombe, Group T-12, LANL MChalla~at~LANL.Gov, (505) 665-5905 http://www.t12.lanl.gov/~mchalla/ From chemistry-request@ccl.net Tue Oct 5 10:22:41 2004 Received: from sandmail01.sd.accelrys.com ([209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i95FMdri014872 for ; Tue, 5 Oct 2004 10:22:40 -0500 Expiry-Date: Fri, 31 Dec 2004 -1:-1:-1 +0000 Reply-To: workshops|at|accelrys.com To: CHEMISTRY|at|ccl.net Cc: Judith Madeley Subject: CCL: Accelrys Customer Training in December MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 From: Jeff Nauss Message-ID: Date: Tue, 5 Oct 2004 08:33:20 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 10/05/2004 08:34:03 AM, Serialize complete at 10/05/2004 08:34:03 AM Content-Type: multipart/alternative; boundary="=_alternative 0054FAD588256F24_=" X-Spam-Status: No, hits=5.4 required=7.5 tests=HTML_20_30,HTML_MESSAGE, LINES_OF_YELLING,LINES_OF_YELLING_2,MK_BAD_HTML_04,NO_RDNS2 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 0054FAD588256F24_= Content-Type: text/plain; charset="US-ASCII" Accelrys Inc. are holding the following training workshops at their headquarters in San Diego, CA during December. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs are $600 per day for commercial, $450 per day for government and $330 per day for academic. DS MODELING WORKSHOPS Introduction to DS Modeling 1-2 December DS Modeling 1.2 SBD 3 December BIOINFORMATICS WORKSHOPS Wisconsin Package and SeqLab 7-8 December SeqWeb 9 December DS Gene 10 December CHEMINFORMATICS WORKSHOPS DS Accord Enterprise Clients 13 December DS Accord Enterprise DBA 14-15 December Accord HTS 16 December Accord Inventory 17 December Visit http://www.accelrys.com/training/general/calendar.html for details of the workshops and on-line registration. Jeff -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 9685 Scranton Road San Diego, CA 92121-1761 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss|at|accelrys.com http://www.accelrys.com/training --=_alternative 0054FAD588256F24_= Content-Type: text/html; charset="US-ASCII"
Accelrys Inc. are holding the following training workshops at their headquarters in San Diego, CA during December.  These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals.

Costs are $600 per day for commercial, $450 per day for government and $330 per day for academic.

DS MODELING WORKSHOPS

Introduction to DS Modeling      1-2 December
DS Modeling 1.2 SBD              3 December

BIOINFORMATICS WORKSHOPS

Wisconsin Package and SeqLab     7-8 December
SeqWeb                           9 December
DS Gene                          10 December

CHEMINFORMATICS WORKSHOPS

DS Accord Enterprise Clients     13 December
DS Accord Enterprise DBA         14-15 December
Accord HTS                       16 December
Accord Inventory                 17 December

Visit http://www.accelrys.com/training/general/calendar.html for details of the workshops and on-line registration.

Jeff
--
Jeffrey L. Nauss, Ph.D.
Lead Training Scientist

Accelrys
9685 Scranton Road
San Diego, CA 92121-1761

Phone: 858-799-5555
Fax: 858-799-5100
E-mail: jnauss|at|accelrys.com
http://www.accelrys.com/training
 --=_alternative 0054FAD588256F24_=-- From chemistry-request@ccl.net Tue Oct 5 04:31:09 2004 Received: from cuces1.unisi.it (cuces1.unisi.it [193.205.4.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i959V74t000326 for ; Tue, 5 Oct 2004 04:31:07 -0500 Received: from conversion_l.unisi.it by mailsrv.unisi.it (PMDF V6.2-X17 #30893) id <01LFO64FNMF493GCWR_at_mailsrv.unisi.it> for chemistry_at_ccl.net; Tue, 05 Oct 2004 11:40:04 +0200 (MET-DST) Received: from unisi.it (pc-manetti.smin.unisi.it [172.16.53.250]) by mailsrv.unisi.it (PMDF V6.2-X17 #30893) with ESMTPA id <01LFO63QU7XI93GC3A_at_mailsrv.unisi.it> for chemistry_at_ccl.net; Tue, 05 Oct 2004 11:39:22 +0200 (MET-DST) Date: Tue, 05 Oct 2004 11:41:46 +0200 From: Fabrizio Manetti Subject: phenylglutaric scaffolds To: CCL Message-id: <41626C5A.5050206_at_unisi.it> MIME-version: 1.0 Content-type: multipart/alternative; boundary="Boundary_(ID_6yiqPStp3cLd6QxlTHoFoQ)" X-Accept-Language: en-us, en User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Spam-Status: No, hits=6.8 required=7.5 tests=FVGT_m_MULTI_ODD2, FVGT_m_MULTI_ODD3,FVGT_m_MULTI_ODD4,HTML_20_30,HTML_COMMENT_8BITS, HTML_MESSAGE,HTML_TAG_BALANCE_A,HTML_TAG_BALANCE_BODY,IMPRONONCABLE_2, MK_BAD_HTML_04,UPPERCASE_25_50 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 multi-part message in MIME format. --Boundary_(ID_6yiqPStp3cLd6QxlTHoFoQ) Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 8BIT Dear All, could you point me toward experimental (NMR, X-ray, etc), theoretical (conformational analysis, etc), and literature data describing the structural properties of the following scaffolds (phenylglutaric anhydride and phenylglutarimide, respectively) ? Thank you very much. Bye, Fabrizio -- Dr. Fabrizio Manetti Dept. Farmaco Chimico Tecnologico Universit` degli Studi di Siena Via Aldo Moro 53100 Siena, Italy Tel: +39 0577 234330 Fax: + 39 0577 234333 Email:manettif_at_unisi.it --Boundary_(ID_6yiqPStp3cLd6QxlTHoFoQ) Content-type: multipart/related; boundary="Boundary_(ID_Y4P/rJMlWkuqlcan0+QeCA)" --Boundary_(ID_Y4P/rJMlWkuqlcan0+QeCA) Content-type: text/html; charset=us-ascii Content-transfer-encoding: 7BIT Dear All,
could you point me toward experimental (NMR, X-ray, etc), theoretical (conformational analysis, etc), and literature data describing the structural properties of the following scaffolds (phenylglutaric anhydride and phenylglutarimide, respectively) ?



Thank you very much.
Bye, Fabrizio

--
Dr
          Dr. Fabrizio Manetti
Dept. Farmaco Chimico Tecnologico
    Università degli Studi di Siena
                  Via Aldo Moro
               53100 Siena, Italy
           Tel: +39 0577 234330
          Fax: + 39 0577 234333
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server.ccl.net (8.12.8/8.12.8) with ESMTP id i95D7OBF008080 for ; Tue, 5 Oct 2004 08:07:24 -0500 Received: from sneezy.ccmr.cornell.edu (sneezy.ccmr.cornell.edu [128.84.241.120]) by mercury.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i95DIanw003381; Tue, 5 Oct 2004 09:18:36 -0400 Received: from localhost (cc236@localhost) by sneezy.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i95DIXSu009578; Tue, 5 Oct 2004 09:18:34 -0400 Date: Tue, 5 Oct 2004 09:18:33 -0400 (EDT) From: Connie Chang To: qc2$at$chemistry.upatras.gr cc: chemistry$at$ccl.net Subject: CCL: Re: Field keyword Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: clamd / ClamAV version 0.70, clamav-milter version 0.75c on localhost X-Virus-Status: Clean X-Spam-Status: No, hits=1.5 required=7.5 tests=FROM_ENDS_IN_NUMS 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, You can also use Field=read and then specify the field in whatever direction you choose after your molecule coordinate specification. -Connie ----- Original Message ----- From: "Demetrios Xenides" To: Sent: Thursday, September 30, 2004 6:49 AM Subject: CCL:field keyword > Dear all, > > I am trying to use the "Field" keyword in Gaussian98. For electric field in one direction (x or y or z) works fine. Here is the question: > > what about if I want to apply a field at the same time on more than one, lets say x and y, directions? > > I have already looked into G98's manual but it says nothing about field in more than one directions. > > Thank you in advance, > Demetrios > > > > > > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > > > > > -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY$at$ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow$at$nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+