From chemistry-request@ccl.net Wed Nov 19 05:54:34 2003 Received: from web1.ulb.ac.be (resulb.ulb.ac.be [164.15.59.200]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJAs1RW022784 for ; Wed, 19 Nov 2003 05:54:02 -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 LAA22321; Wed, 19 Nov 2003 11:54:01 +0100 (MET) for chemistry..at..ccl.net Date: Wed, 19 Nov 2003 11:54:01 +0100 (MET) Message-Id: <200311191054.LAA22321..at..web1.ulb.ac.be> From: Giju Kalathingal To: chemistry..at..ccl.net Subject: re:CCL:energy decomposition method X-Mailer: Webmail ULB v2.1 X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) >Dear CCLers; >Would you please give me some information about energy decomposition >method and QM softwares for the energy decomposition analysis? >Thank you very much for your kind attention. > >Yours, > >Tommy Ohyun Kwon, Ph.D >School of Chemistry and Biochemistry >Georgia Institute of Technology >Atlanta Georgia, 30332 >Email: ohyun.kwon..at..chemistry.gatech.edu > > > >-= 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, jkl..at..ccl.net (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > The best is to do it oneself depending on the problem at hand. However, there are some softwares, for e.g., Gamess and ADF, which incorporate such energy decomposition analysis. Giju Kalathingal Present Address:- Dr. Kalathingal Thomas Giju Department of General Chemistry (ALGC) Vrije Universiteit Brussel Pleinlaan 2, 1050 Brussels, Belgium. Tel.:++32-2-629-3315 Fax: ++32-2-629-3317 E-mail: Giju.Kalathingal..at..vub.ac.be From chemistry-request@ccl.net Wed Nov 19 02:26:46 2003 Received: from sungoddess.ccs.yorku.ca (sungoddess.ccs.yorku.ca [130.63.236.144]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJ7QERW015448 for ; Wed, 19 Nov 2003 02:26:14 -0500 Received: from curl.gkcl.yorku.ca (curl.gkcl.yorku.ca [130.63.232.224]) by sungoddess.ccs.yorku.ca (8.12.10/8.12.8) with ESMTP id hAJ7QEcp001018 for ; Wed, 19 Nov 2003 02:26:14 -0500 (EST) Received: (from chan@localhost) by curl.gkcl.yorku.ca (8.10.0/8.10.0) id hAJ7L6p09142 for chemistry/at/ccl.net; Wed, 19 Nov 2003 02:21:06 -0500 (EST) From: Wai-To Chan Message-Id: <200311190721.hAJ7L6p09142/at/curl.gkcl.yorku.ca> Subject: Re: Textbook of Fortan 95! To: chemistry/at/ccl.net Date: Wed, 19 Nov 2003 02:21:06 -0500 (EST) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) I wrote in my previous message: <<<< This is a short ppt and should be relatively cheap. >>>> I later noticed I didn't know for sure what ppt stand for. The book referred to isn't one of those dirt cheap paperback text. Its cost was probably in the cdn$20--30 range when I brought it. Wai-To Chan From chemistry-request@ccl.net Wed Nov 19 03:58:19 2003 Received: from web15210.mail.bjs.yahoo.com (web15210.mail.cnb.yahoo.com [202.3.77.140]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hAJ8vkRW018353 for ; Wed, 19 Nov 2003 03:57:47 -0500 Message-ID: <20031119085745.7725.qmail/at/web15210.mail.bjs.yahoo.com> Received: from [202.102.52.93] by web15210.mail.bjs.yahoo.com via HTTP; Wed, 19 Nov 2003 16:57:45 CST Date: Wed, 19 Nov 2003 16:57:45 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: CCL: dipole and polarizability in MOPAC To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=2.4 required=7.0 tests=DATE_IN_PAST_12_24,RCVD_IN_OPM version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, I have met some difficult to recognize the value of dipole (or dipole moment) and polarizability (or polarizability volume) in the output file of MOPAC 6.0. I wonder what's the difference between the dipole and dipole moment, and between the polarizability and polarizability volume. What's the values given by MOPAC 6.0? And which values should be reported in paper? The section of dipole and polarizability in the output file of MOPAC 6.0 is appended in the end of this email as an example. Thank you very much for your concern on this matter. Best wishes, Jinsong ********************** DIPOLE************************ E4 DIP X .000022 .000022 Y .002344 .002343 Z .000211 .000211 MAGNITUDE: .002353 .002353 (A.U.) .005981 .005980 (DEBYE) *********** POLARIZABILITY (ALPHA)****************** COMPONENT E4 DIP XX 42.104728 42.102071 YY 40.480639 40.478266 ZZ 41.255487 41.252784 XY .000172 .000037 XZ -.001798 -.001890 YZ -.002255 -.002358 AVERAGE POLARIZABILITY: E4 DIP 41.280284 41.277707 A.U. 6.116913 6.116531 ANG.**3 1.223349E-23 1.223273E-23 ESU ===== (Mr.) Jinsong Zhao Ph.D. Candidate School of the Environment Nanjing University No.22 Hankou Road, Najing 210093 P.R. China E-mail: zh_jinsong/at/yahoo.com.cn __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Wed Nov 19 07:12:37 2003 Received: from alcor.rede.usc.es (alcor.rede.usc.es [193.144.75.249]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJCC6RW025207 for ; Wed, 19 Nov 2003 07:12:06 -0500 Received: from localhost (localhost [127.0.0.1]) by alcor.rede.usc.es (Postfix) with ESMTP id 8A41B4918A for ; Wed, 19 Nov 2003 13:12:05 +0100 (CET) Received: from qfcronos.usc.es (qfcronos.usc.es [193.144.74.154]) by alcor.rede.usc.es (Postfix) with ESMTP id 9E8D4491B9 for ; Wed, 19 Nov 2003 13:12:02 +0100 (CET) Message-Id: <5.2.0.9.0.20031119131217.00a2b690/at/pop.usc.es> X-Sender: qftjesus/at/pop.usc.es X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Date: Wed, 19 Nov 2003 13:14:00 +0100 To: chemistry/at/ccl.net From: Jesus Rodriguez-Otero Subject: qcsid(t) size consistent? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Virus-Scanned: YES (by USC) X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL'ers Is QCISD(T) size consistent?? Jesus Rodriguez-Otero From chemistry-request@ccl.net Wed Nov 19 02:54:20 2003 Received: from ozone.cs.vu.nl (ozone.cs.vu.nl [130.37.24.158]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJ7rlRW016346 for ; Wed, 19 Nov 2003 02:53:48 -0500 Received: from few.vu.nl (vanadium.chem.vu.nl [130.37.144.79]) by ozone.cs.vu.nl with esmtp (Smail #87) id m1AMN9m-000NG7C; Wed, 19 Nov 2003 08:53 +0100 Date: Wed, 19 Nov 2003 08:54:07 +0100 Subject: Re: CCL:energy decomposition method Content-Type: text/plain; delsp=yes; charset=US-ASCII; format=flowed Mime-Version: 1.0 (Apple Message framework v552) Cc: To: Ohyun Kwon From: Stan van Gisbergen In-Reply-To: Message-Id: <8D4C5B83-1A65-11D8-9DB3-000393D443AC$at$few.vu.nl> Content-Transfer-Encoding: 7bit X-Mailer: Apple Mail (2.552) X-Spam-Status: No, hits=-2.0 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT, REPLY_WITH_QUOTES,USER_AGENT_APPLEMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear Dr. Kwon, The Amsterdam Density Functional (ADF) program (http://www.scm.com) uses an adaptation of Morokuma's bond energy decomposition to the Kohn-Sham molecular orbital method, which works also for unrestricted calculations. This leads to a split up of the bond energy in electrostatic energy, steric repulsion, Pauli repulsion, and orbital interactions. The latter are symmetry decomposed according to the Ziegler transition state method. Best regards, Stan van Gisbergen, Scientific Computing & Modelling On Tuesday, November 18, 2003, at 09:01 PM, Ohyun Kwon wrote: > Dear CCLers; > Would you please give me some information about energy decomposition > method and QM softwares for the energy decomposition analysis? > Thank you very much for your kind attention. > > Yours, > > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon$at$chemistry.gatech.edu > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY$at$ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST$at$ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl$at$ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ From chemistry-request@ccl.net Wed Nov 19 02:41:41 2003 Received: from hkusua.hku.hk (hkue10ka.hku.hk [147.8.2.91]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJ7f9RW015922 for ; Wed, 19 Nov 2003 02:41:10 -0500 Received: from hkusua.hku.hk (localhost [127.0.0.1]) by hkusua.hku.hk (8.12.8p1-030919/8.12.8/check_local5.4) with ESMTP id hAJ7f0cr011097 for ; Wed, 19 Nov 2003 15:41:01 +0800 (HKT) X-Spam-Filter: check_local$at$hkusua.hku.hk by digitalanswers.org Received: from localhost (h9807907@localhost) by hkusua.hku.hk (8.12.8p1-030919/8.12.8/Submit) with ESMTP id hAJ7f0Vk011057 for ; Wed, 19 Nov 2003 15:41:00 +0800 (HKT) Date: Wed, 19 Nov 2003 15:40:59 +0800 (HKT) From: Wong Lai Ho X-Sender: h9807907@hkusua To: CHEMISTRY$at$ccl.net Subject: Initial guess Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-MailScanner: 0 X-Spam-Status: No, hits=0.7 required=7.0 tests=FROM_ENDS_IN_NUMS,USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCLers, Can anyone suggest some references on the initial guess of SCF, in particular, the projection of semi-empirical guess? Thanks in advance. Larry CHEM,HKU From chemistry-request@ccl.net Wed Nov 19 01:46:17 2003 Received: from sungoddess.ccs.yorku.ca (mailrelay.yorku.ca [130.63.236.144]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJ6jkRW014389 for ; Wed, 19 Nov 2003 01:45:46 -0500 Received: from curl.gkcl.yorku.ca (curl.gkcl.yorku.ca [130.63.232.224]) by sungoddess.ccs.yorku.ca (8.12.10/8.12.8) with ESMTP id hAJ6jkcp000941 for ; Wed, 19 Nov 2003 01:45:46 -0500 (EST) Received: (from chan@localhost) by curl.gkcl.yorku.ca (8.10.0/8.10.0) id hAJ6ec208121 for chemistry$at$ccl.net; Wed, 19 Nov 2003 01:40:38 -0500 (EST) From: Wai-To Chan Message-Id: <200311190640.hAJ6ec208121$at$curl.gkcl.yorku.ca> Subject: Re: Textbook of Fortan 95! To: chemistry$at$ccl.net Date: Wed, 19 Nov 2003 01:40:37 -0500 (EST) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) <<<<<<<<<<<<<<<<<<< Dear all, I want to find a textbook for Fortran 95 (if there is PPT edition, it is much better). This course is for the science and engineering students with a goal of numerical calculation. Thanks >>>>>>>>>>>>>>>>>>>>>>>>>> I have this Fortran text Fortran 90/95 for Scientists and Engineers (1st edition 1998) by Stephen J. Chapman WCB/McGrawHill It is 874 pages long but much of the text is taken up by program listings and I didn't find it particularly wordy. There is one chapter on numerical methods which covers basics such as least-square fits and numerical integration. I found the book generally easy to follow. I don't remember how much I paid for it. But it is not a hard-cover text so I presume it is not outrageously pricey . Another text I used as a supplement is FORTRAN 90/95 explained (2nd edition 1999) Michael Metcalf and John Reid Oxford university press This is a short ppt and should be relatively cheap. This book is mainly a delineation of the standard elements of Fortran 90/95 not a classroom text. As such it is more useful for instructors than students. Wai-To Chan From chemistry-request@ccl.net Wed Nov 19 04:22:17 2003 Received: from ozone.cs.vu.nl (ozone.cs.vu.nl [130.37.24.158]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJ9LiRW019725 for ; Wed, 19 Nov 2003 04:21:45 -0500 Received: from chem.vu.nl (oac17.chem.vu.nl [130.37.31.136]) by ozone.cs.vu.nl with esmtp (Smail #87) id m1AMOWu-000NG7C; Wed, 19 Nov 2003 10:21 +0100 Date: Wed, 19 Nov 2003 10:23:14 +0100 Subject: Re: CCL:energy decomposition method Content-Type: multipart/alternative; boundary=Apple-Mail-6-732281109 Mime-Version: 1.0 (Apple Message framework v552) Cc: chemistry^at^ccl.net To: "Ohyun Kwon" From: Marcel Swart In-Reply-To: Message-Id: <0067D22A-1A72-11D8-84E0-000393AEC93C^at^chem.vu.nl> X-Mailer: Apple Mail (2.552) X-Spam-Status: No, hits=-0.6 required=7.0 tests=EMAIL_ATTRIBUTION,HTML_00_10,IN_REP_TO,MIME_LONG_LINE_QP, QUOTED_EMAIL_TEXT,REPLY_WITH_QUOTES,USER_AGENT_APPLEMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) --Apple-Mail-6-732281109 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; format=flowed One of the strong points of ADF (http://www.scm.com) is its energy=20 decomposition analysis, see also: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding=20 Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. On Tuesday, Nov 18, 2003, at 21:47 Europe/Amsterdam, Tapas Kar wrote: > Dear CCLers; > Would you please give me some information about energy decomposition > method and QM softwares for the energy decomposition analysis? > Thank you very much for your kind attention. > > Yours, > > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon^at^chemistry.gatech.edu > > > > To send e-mail to subscribers of CCL put the string CCL: on your=20 > Subject: > line > > Send your subscription/unsubscription requests to:=20 > CHEMISTRY-REQUEST^at^ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 dr. Marcel Swart Organische en Anorganische Chemie Faculteit der Exacte Wetenschappen Vrije Universiteit Amsterdam De Boelelaan 1081 1081 HV Amsterdam The Netherlands F +31-(0)20-4447488 E swart^at^chem.vu.nl W http://go.to/m.swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-6-732281109 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=WINDOWS-1252 One of the strong points of ADF (http://www.scm.com) is its energy decomposition analysis, see also: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. On Tuesday, Nov 18, 2003, at 21:47 Europe/Amsterdam, Tapas Kar wrote: Dear CCLers; Would you please give me some information about energy decomposition method and QM softwares for the energy decomposition analysis? Thank you very much for your kind attention. Yours, Tommy Ohyun Kwon, Ph.D School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia, 30332 Email: ohyun.kwon^at^chemistry.gatech.edu 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 = Helvetica=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96 dr. Marcel Swart Organische en Anorganische Chemie Faculteit der Exacte Wetenschappen Vrije Universiteit Amsterdam De Boelelaan 1081 1081 HV Amsterdam The Netherlands F +31-(0)20-4447488 E swart^at^chem.vu.nl W http://go.to/m.swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-6-732281109-- From chemistry-request@ccl.net Wed Nov 19 14:46:11 2003 Received: from nature.Berkeley.EDU (nature.Berkeley.EDU [128.32.253.219]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJJjeRW010499 for ; Wed, 19 Nov 2003 14:45:40 -0500 Received: from localhost (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with ESMTP id 04FB8261289 for ; Wed, 19 Nov 2003 11:45:28 -0800 (PST) Received: from nature.Berkeley.EDU ([127.0.0.1]) by localhost (nature.Berkeley.EDU [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 08455-04 for ; Wed, 19 Nov 2003 11:45:28 -0800 (PST) Received: by nature.Berkeley.EDU (Postfix, from userid 99) id 31192261276; Wed, 19 Nov 2003 11:45:28 -0800 (PST) Received: from 128.32.113.85 (SquirrelMail authenticated user moconnor) by nature.Berkeley.EDU with HTTP; Wed, 19 Nov 2003 11:45:27 -0800 (PST) Message-ID: <1349.128.32.113.85.1069271127.squirrel~at~nature.Berkeley.EDU> Date: Wed, 19 Nov 2003 11:45:27 -0800 (PST) Subject: Manganese dioxides From: "Mary V. O'Connor" To: chemistry~at~ccl.net User-Agent: SquirrelMail/1.4.2 MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 Importance: Normal X-Virus-Scanned: by amavisd-new at nature.berkeley.edu X-Spam-Status: No, hits=0.5 required=7.0 tests=PRIORITY_NO_NAME,USER_AGENT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hello, CCL people: Anyone have references to papers on the magnetic states of manganese dioxides? Just MnO2, not compounds. I have a few, but would like more. Thanks, Mary Mary V. O'Connor, Ph.D. Rm. 137 Mulford Hall University of California Berkeley, CA 94720 Tel:510-643-3172 e-mail:moconnor~at~nature.berkeley.edu From chemistry-request@ccl.net Wed Nov 19 13:16:09 2003 Received: from webmail.mta.ca (postal.mta.ca [138.73.1.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJIFbRW007530 for ; Wed, 19 Nov 2003 13:15:38 -0500 Received: from nobody by webmail.mta.ca with local (Exim 4.20) id 1AMWq5-0001tO-LI for chemistry~at~ccl.net; Wed, 19 Nov 2003 14:14:05 -0400 Received: from 138.73.24.41 ( [138.73.24.41]) as user jmsmsn~at~mailserv.mta.ca by webmail.mta.ca with HTTP; Wed, 19 Nov 2003 14:14:05 -0400 Message-ID: <1069265645.3fbbb2ed98eab~at~webmail.mta.ca> Date: Wed, 19 Nov 2003 14:14:05 -0400 From: Jean-Marc Samson To: chemistry~at~ccl.net Subject: Relativistic Corrections MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-Originating-IP: 138.73.24.41 X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Are there any programs that use methods based on the dirac equation available? Mount Allison University jmsmsn~at~mta.ca From chemistry-request@ccl.net Wed Nov 19 11:04:22 2003 Received: from mail.uvigo.es (mail.uvigo.es [193.146.32.91]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJG3nRW003023 for ; Wed, 19 Nov 2003 11:03:50 -0500 Received: from mail.uvigo.es (localhost [127.0.0.1]) by mail.uvigo.es (8.12.9/8.12.1) with ESMTP id hAJG3nhJ030537 for ; Wed, 19 Nov 2003 17:03:49 +0100 Received: from correo.uvigo.es (correo.uvigo.es [193.146.32.68]) by mail.uvigo.es (8.12.9/8.12.1) with ESMTP id hAJG3nYL030532 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NOT) for ; Wed, 19 Nov 2003 17:03:49 +0100 Received: from correo (correo [193.146.32.68]) by correo.uvigo.es (8.12.9/8.12.5) with ESMTP id hAJG3mpG031830; Wed, 19 Nov 2003 17:03:48 +0100 Date: Wed, 19 Nov 2003 17:03:48 +0100 (CET) From: Carlos Silva Lopez X-X-Sender: To: Jesus Rodriguez-Otero cc: Subject: Re: CCL:qcsid(t) size consistent? In-Reply-To: <5.2.0.9.0.20031119131217.00a2b690|at|pop.usc.es> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 X-Spam-Status: No, hits=-0.5 required=7.0 tests=IN_REP_TO,USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id hAJG4MRW003038 Actually size consistency is the only improventent of quadratic methods over classic configuration interaction methods. This is achieved including some higher order excitation terms (quadratic in the expansion coefficients). You might think of it as a simplification of the e^-T expansion which retains size consistency in a coupled cluster calculation. Saludos desde Vigo! _-_-_-_-_-_-_-_-_-_-_-_- Carlos Silva Lspez Dept. Quimica Organica Universidade de Vigo Phone:0034 986812226 -_-_-_-_-_-_-_-_-_-_-_-_ From chemistry-request@ccl.net Wed Nov 19 09:43:47 2003 Received: from fedora-l.neokimia.com (dir-rnd.med.usherbrooke.ca [132.210.158.206]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJEhGRW031765 for ; Wed, 19 Nov 2003 09:43:16 -0500 Received: from mercure.neokimia.com (exchange.neokimia.com [192.168.1.3]) by fedora-l.neokimia.com (8.12.10/8.12.10) with ESMTP id hAJEgtBS010934 for ; Wed, 19 Nov 2003 09:42:55 -0500 Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C3AEAB.768FC9A2" Subject: CCL: QSAR with CoMFA vs others X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 Date: Wed, 19 Nov 2003 09:43:14 -0500 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: CCL: QSAR with CoMFA vs others Thread-Index: AcOuq3YZwsVJ+0uBSJeT8dqk6aFoMg== From: "Axel Mathieu" To: "CCL" X-NK-Spam-Status: Ce message n'est pas du SPAM, (Score: 0.96, Requis: 5, FVGT_u_HAS_2LETTERFLDR,HTML_50_60,HTML_MESSAGE,RM_rb_FONT) X-NK-Spam-Version: SpamAssassin version 2.60 X-Scanned-By: MIMEDefang 2.38 X-Spam-Status: No, hits=0.6 required=7.0 tests=HTML_50_60,HTML_MESSAGE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------_=_NextPart_001_01C3AEAB.768FC9A2 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Greetings everybody, =20 I'm presently in discussion with some chemists about certain = phamacophore mapping and query issues, and the subject of QSAR with = CoMFA by TRIPOS has come up. Given I do not have access to this software = and that I can only rely on TRIPOS'S literature as well as key articles = of interest to me to get a feeling of the power of CoMFA, I'm not so = sure I'm getting the complete picture. Like every other computational = method, there are articles showing success with this protocol, but we do = not always hear of the pertinent failures. So, I was wondering if any of = you have good/bad experiences to add to clarify the situation. = Basically, I would like to understand how it functions to then = understand its strengths and weaknesses. In the end, I would like to = know if you feel it works just as good or better/worse than other = pharmacophore characterization and searching methods given certain types = of molecules or data. As a note, I'm working with large semi-peptidic = macrocyclic molecules and sometimes the molecules compared are not very = divergent. =20 My understanding is that QSAR with CoMFA generates grids representing = more or less what the receptor surface would be like in the vicinity of = the identified features, while others like MOE, create volumes = describing where the features should be located, with sometimes = ill-defined forbidden spaces (it is sometimes difficult to rationalize = if the forbidden spaces are indeed occupied space). This may sound like = the same, but practically they are not, as I'm discovering in one of our = projects. =20 Any comment is greatly appreciated and I can summarize if I get enough = responses.=20 =20 APM =20 ------_=_NextPart_001_01C3AEAB.768FC9A2 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Greetings everybody,

 

I’m presently in discussion with some chemists = about certain phamacophore mapping and query = issues, and the subject of QSAR with CoMFA by TRIPOS has = come up. Given I do not have access to this software and that I can only rely on = TRIPOS’S literature as well as key articles of interest to me to get a feeling of = the power of CoMFA, I’m not so sure = I’m getting the complete picture. Like every other computational method, = there are articles showing success with this protocol, but we do not always hear = of the pertinent failures. So, I was wondering if any of you have good/bad experiences to = add to clarify the situation. Basically, I would like to understand how it = functions to then understand its strengths and weaknesses. In the end, I would = like to know if you feel it works just as good or better/worse than other pharmacophore characterization and searching = methods given certain types of molecules or data. As a note, I’m working with = large semi-peptidic macrocyclic = molecules and sometimes the molecules compared are not very = divergent.

 

My understanding is that QSAR with CoMFA generates grids representing more or less what the receptor surface = would be like in the vicinity of the identified features, while others like MOE, = create volumes describing where the features should be located, with sometimes = ill-defined forbidden spaces (it is sometimes difficult to rationalize if the = forbidden spaces are indeed occupied space). This may sound like the same, but practically they are not, as I’m discovering in one of our = projects.

 

Any comment is greatly appreciated and I can = summarize if I get enough responses.

 

APM

 

=00 ------_=_NextPart_001_01C3AEAB.768FC9A2-- From chemistry-request@ccl.net Wed Nov 19 13:43:16 2003 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJIgiRW008323 for ; Wed, 19 Nov 2003 13:42:45 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.9p2/8.12.6) with ESMTP id hAJIghVb071290 for ; Wed, 19 Nov 2003 20:42:43 +0200 (EET) (envelope-from tamulis|at|mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.9p2/8.12.6/Submit) with ESMTP id hAJIghVe071287 for ; Wed, 19 Nov 2003 20:42:43 +0200 (EET) Date: Wed, 19 Nov 2003 20:42:43 +0200 (EET) From: Arvydas Tamulis To: chemistry|at|ccl.net Subject: H-bonds and Van-der-Waals intereactions Message-ID: <20031119203429.L65271-100000|at|mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear Netters, Would you please to advise me good method and programs for the quantum chemical calculations of supramolecules possessing H-bonds and Van-der-Waals interactions. I have done geometry optimization of DNA and Peptide Nucleic Acid (PNA) fragments during last month using G98 B3LYP 6-311G but not received good results. Seems DFT is not correct for finding geometry where exist H-bonds and Van-der-Waals intereactions? What you can advise better? Regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics and Spintronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mails: tamulis|at|itpa.lt or arvydas_tamulis|at|yahoo.com WEBsite: http://www.itpa.lt/~tamulis/ fax: +370-5-2125361 Phones: +370-5-2625036 or +370-5-2620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-69919397 ******************************************************************* From chemistry-request@ccl.net Wed Nov 19 14:33:55 2003 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJJXORW010076 for ; Wed, 19 Nov 2003 14:33:24 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HOM00JMO6BPGF{at}mailserver.unimi.it> for chemistry{at}ccl.net; Wed, 19 Nov 2003 20:33:25 +0100 (MET) Received: from heisenberg.chimica.unimi.it (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0HOM00HMD6BKWW{at}smtp.unimi.it> for chemistry{at}ccl.net; Wed, 19 Nov 2003 20:33:20 +0100 (MET) Received: by heisenberg.chimica.unimi.it (Postfix, from userid 500) id C5F122F34C; Wed, 19 Nov 2003 20:45:21 +0100 (CET) Received: from localhost (localhost [127.0.0.1]) by heisenberg.chimica.unimi.it (Postfix) with ESMTP id B648413A2C for ; Wed, 19 Nov 2003 20:45:21 +0100 (CET) Date: Wed, 19 Nov 2003 20:45:20 +0100 (CET) From: Alessandro Contini Subject: summary for imaginary frequency in cycloadditions To: chemistry{at}ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=ISO-8859-1 X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id hAJJXtRW010087 Hi, I'd like to thanks all the researchers who answered my post on imaginary frequencies in cycloadditions. Namely I thank Per-Ola Norrby Olalla Nieto Faza, suggesting JACS, 2000, 122(25), 6078-6092 Wai-To Chan, suggesting J. Chem. Phys., 118, 1688-1701 (2003) Ramon Crehuet, suggesting Chem. Eur. J. , 1999, 5, 1809-1822 J. Am. Chem. Soc. , 2001, 123, 6127-6141 J. Phys. Chem. A 2002, 106, 3917-3929 Olga Dmitrenko, suggesting J. Phys. Chem. B. ; (Article); 2003; 107(46); 12851-12861 Valentin Ananikov, suggesting J.Phys.Org.Chem., 2003, 16, 253-263 Thank you all for your help and thanks to the CCL folks. Alessandro Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini{at}unimi.it From chemistry-request@ccl.net Wed Nov 19 14:36:43 2003 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJJaBRW010180; Wed, 19 Nov 2003 14:36:12 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HOM00JVS6GDGF{at}mailserver.unimi.it>; Wed, 19 Nov 2003 20:36:14 +0100 (MET) Received: from heisenberg.chimica.unimi.it (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0HOM00H9O6G9ZL{at}smtp.unimi.it>; Wed, 19 Nov 2003 20:36:09 +0100 (MET) Received: by heisenberg.chimica.unimi.it (Postfix, from userid 500) id EBC622F34C; Wed, 19 Nov 2003 20:48:09 +0100 (CET) Received: from localhost (localhost [127.0.0.1]) by heisenberg.chimica.unimi.it (Postfix) with ESMTP id B651E13A2C; Wed, 19 Nov 2003 20:48:09 +0100 (CET) Date: Wed, 19 Nov 2003 20:48:08 +0100 (CET) From: Alessandro Contini Subject: Re: CCL:imaginary frequencies in cycloaddition's TS In-reply-to: To: ERICKSON_JON_A{at}LILLY.COM Cc: Alessandro Contini , chemistry{at}ccl.net, Computational Chemistry List Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=ISO-8859-1 References: X-Spam-Status: No, hits=-2.5 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES, REPLY_WITH_QUOTES,USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id hAJJahRW010209 Thank you Jon Alessandro On Wed, 19 Nov 2003 ERICKSON_JON_A{at}LILLY.COM wrote: > Allessandro, > > We tried to address the degree of 'synchronicity' (I was a Sting/Police > fan at the time :-) of some proton-transfer reactions ~10 years ago by > comparing the degree of bond-lengthening of the TS vs. the reactants. See: > Erickson and Kahn, JACS, 1994, 116, 6271. > > Cheers, > Jon > > ----------------------------------------------------------------------------------- > Jon Erickson, PhD.; Computational Sciences, DCR&T > Lilly Research Laboratories, Indianapolis, IN 46285 > (317)433-2323, (317)276-6545 (FAX), jae{at}lilly.com > ----------------------------------------------------------------------------------- > > > > > Alessandro Contini > Sent by: Computational Chemistry List > 11/17/2003 04:35 AM > > > To: chemistry{at}ccl.net > cc: > Subject: CCL:imaginary frequencies in cycloaddition's TS > > > Hi, > This could be a naive question, but I'd like to ask if is it possible to > state if a cycloaddition reaction proceeds by a syncronous or asyncronous > mechanism by visual inspection of the TS' imaginary frequency. > Any suggestion or litt. ref. will be appreciated. > > Thanks a lot > > Alessandro > > Alessandro Contini, Ph.D. > Istituto di Chimica Organica "Alessandro Marchesini" > Universit` degli Studi di Milano, Facolt` di Farmacia > Via Venezian, 21 20133 Milano > Tel. +390250314480 Fax. +390250314476 > e-mail alessandro.contini{at}unimi.it > > > > > -= 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, jkl{at}ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > > > Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini{at}unimi.it From chemistry-request@ccl.net Wed Nov 19 11:19:49 2003 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJGJHRW003553 for ; Wed, 19 Nov 2003 11:19:18 -0500 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Wed, 19 Nov 2003 16:19:15 +0000 Date: Wed, 19 Nov 2003 16:19:15 +0000 Message-ID: <3F6B7AEB00059689{at}hawk.dcu.ie> In-Reply-To: <200311190640.hAJ6ec208121{at}curl.gkcl.yorku.ca> From: "Noel O'Boyle" Subject: RE: CCL:Textbook of Fortan 95! To: chemistry{at}ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=-1.0 required=7.0 tests=IN_REP_TO,QUOTED_EMAIL_TEXT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id hAJGJoRW003570 There is a Numerical Recipes in Fortran. It's available online at http://www.library.cornell.edu/nr/nr_index.cgi. >-- Original Message -- >From: Wai-To Chan >Subject: CCL:Textbook of Fortan 95! >To: chemistry{at}ccl.net >Date: Wed, 19 Nov 2003 01:40:37 -0500 (EST) > > > ><<<<<<<<<<<<<<<<<<< > Dear all, > > I want to find a textbook for Fortran 95 (if there is PPT edition, it is >much better). This course is for the science and engineering students with >a goal of numerical calculation. > > Thanks > >>>>>>>>>>>>>>>>>>>>>>>>>> > > I have this Fortran text > >Fortran 90/95 for Scientists and Engineers (1st edition 1998) >by Stephen J. Chapman >WCB/McGrawHill > > It is 874 pages long but much of the text is taken up by >program listings and I didn't find it particularly wordy. There is one >chapter on numerical methods which covers basics such as least-square fits >and numerical integration. I found the book generally easy to follow. >I don't remember how much I paid for it. But it is not a hard-cover text >so >I presume it is not outrageously pricey . Another text I used >as a supplement is > >FORTRAN 90/95 explained (2nd edition 1999) >Michael Metcalf and John Reid >Oxford university press > > This is a short ppt and should be relatively cheap. >This book is mainly a delineation of the standard elements of >Fortran 90/95 not a classroom text. As such it is more useful for >instructors than students. > >Wai-To Chan > > >-= 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, jkl{at}ccl.net (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > Noel O'Boyle Han Vos Research Group School of Chemical Sciences Dublin City University http://www.dcu.ie/~chemist/Staffpages/han_vos.htm From chemistry-request@ccl.net Wed Nov 19 12:55:40 2003 Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJHt9RW006880 for ; Wed, 19 Nov 2003 12:55:09 -0500 Received: from [128.175.138.90] ([128.175.138.90]) by copland.udel.edu (8.12.10/8.12.10) with ESMTP id hAJHt8bk017956 for ; Wed, 19 Nov 2003 12:55:08 -0500 (EST) Message-Id: <200311191755.hAJHt8bk017956{at}copland.udel.edu> X-Mailer: Microsoft Outlook Express Macintosh Edition - 4.5 (0410) Date: Wed, 19 Nov 2003 12:47:36 -0500 Subject: protonation/deprotonation at the excited state: computational evidence From: "Olga Dmitrenko" To: chemistry{at}ccl.net Mime-version: 1.0 X-Priority: 3 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-Spam-Score: 0.9 DEAR_SOMEBODY,SPAM_PHRASE_00_01 X-Scanned-By: MIMEDefang 2.37 X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear All, I would like to suggest in my paper that nitrogen atom in my molecule (urocanic acid) becomes more basic upon excitation. Is it enough to demonstrate that a particular atom, in my case nitrogen, has significantly increased electron density at the excited state when comparing HOMO and LUMO molecular orbital pictures? I did literature search - not much outcome. Any references would be of great help - thanks in advance. Bests, Olga From chemistry-request@ccl.net Wed Nov 19 14:18:41 2003 Received: from Lilly.com (inet.d48.lilly.com [40.33.1.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJJI8RW009582; Wed, 19 Nov 2003 14:18:08 -0500 Received: from LILLY.COM ([40.25.2.46]) by INET.D48.LILLY.COM (PMDF V6.1-1 #30673) with ESMTP id <01L37W3OXC5200POUE!at!INET.D48.LILLY.COM>; Wed, 19 Nov 2003 14:18:07 -0500 (EST) Received: from mc1usmail8.am.lilly.com (mc1usmail8.AM.LILLY.COM [40.1.137.40]) by CLAVIN.D51.LILLY.COM (PMDF V6.1-1 #30673) with ESMTP id <01L37W3OG1G200HXWO!at!CLAVIN.D51.LILLY.COM>; Wed, 19 Nov 2003 14:18:06 -0500 (EST) Content-return: prohibited Date: Wed, 19 Nov 2003 14:17:33 -0500 From: ERICKSON_JON_A!at!Lilly.com Subject: Re: CCL:imaginary frequencies in cycloaddition's TS To: Alessandro Contini Cc: chemistry!at!ccl.net, Computational Chemistry List Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.0.4a July 24, 2000 Content-type: multipart/alternative; boundary="=_alternative 006A017805256DE3_=" X-MIMETrack: Serialize by Router on USMAIL8/AM/LLY(Release 6.0.2CF2|July 23, 2003) at 11/19/2003 02:17:36 PM, Serialize complete at 11/19/2003 02:17:36 PM X-Spam-Status: No, hits=4.5 required=7.0 tests=FROM_NO_LOWER,HTML_10_20,HTML_MESSAGE,NO_REAL_NAME version=2.55 X-Spam-Level: **** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multipart message in MIME format. --=_alternative 006A017805256DE3_= Content-Type: text/plain; charset="us-ascii" Allessandro, We tried to address the degree of 'synchronicity' (I was a Sting/Police fan at the time :-) of some proton-transfer reactions ~10 years ago by comparing the degree of bond-lengthening of the TS vs. the reactants. See: Erickson and Kahn, JACS, 1994, 116, 6271. Cheers, Jon ----------------------------------------------------------------------------------- Jon Erickson, PhD.; Computational Sciences, DCR&T Lilly Research Laboratories, Indianapolis, IN 46285 (317)433-2323, (317)276-6545 (FAX), jae!at!lilly.com ----------------------------------------------------------------------------------- Alessandro Contini Sent by: Computational Chemistry List 11/17/2003 04:35 AM To: chemistry!at!ccl.net cc: Subject: CCL:imaginary frequencies in cycloaddition's TS Hi, This could be a naive question, but I'd like to ask if is it possible to state if a cycloaddition reaction proceeds by a syncronous or asyncronous mechanism by visual inspection of the TS' imaginary frequency. Any suggestion or litt. ref. will be appreciated. Thanks a lot Alessandro Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini!at!unimi.it -= 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, jkl!at!ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ --=_alternative 006A017805256DE3_= Content-Type: text/html; charset="us-ascii"
Allessandro,

We tried to address the degree of 'synchronicity' (I was a Sting/Police fan at the time :-) of some proton-transfer reactions ~10 years ago by comparing the degree of bond-lengthening of the TS vs. the reactants.  See: Erickson and Kahn, JACS, 1994, 116, 6271.

Cheers,
Jon
 -----------------------------------------------------------------------------------
Jon Erickson, PhD.; Computational Sciences, DCR&T
Lilly Research Laboratories, Indianapolis, IN 46285
(317)433-2323, (317)276-6545 (FAX), jae!at!lilly.com
-----------------------------------------------------------------------------------


Alessandro Contini <alessandro.contini!at!unimi.it>
Sent by: Computational Chemistry List <chemistry-request!at!ccl.net>

11/17/2003 04:35 AM

       
        To:        chemistry!at!ccl.net
        cc:        
        Subject:        CCL:imaginary frequencies in cycloaddition's TS



Hi,
This could be a naive question, but I'd like to ask if is it possible to
state if a cycloaddition reaction proceeds by a syncronous or asyncronous
mechanism by visual inspection of the TS' imaginary frequency.
Any suggestion or litt. ref. will be appreciated.

Thanks a lot

Alessandro

Alessandro Contini, Ph.D.
Istituto di Chimica Organica "Alessandro Marchesini"
Universit` degli Studi di Milano, Facolt` di Farmacia
Via Venezian, 21 20133 Milano
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini!at!unimi.it




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--=_alternative 006A017805256DE3_=-- From chemistry-request@ccl.net Wed Nov 19 16:39:45 2003 Received: from MMSSERVER.chla.usc.edu (chl179129.usc.edu [128.125.179.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJLdDRW015764 for ; Wed, 19 Nov 2003 16:39:14 -0500 Received: from 10.3.1.165 by MMSSERVER.chla.usc.edu with ESMTP (CHLA SMTP Relay (MMS v5.5.3)); Wed, 19 Nov 2003 13:40:45 -0700 Received: by NTSMTP01 with Internet Mail Service (5.5.2653.19) id ; Wed, 19 Nov 2003 13:38:28 -0800 Message-ID: <73564B8DE398D61180500008C75D7E49033E5DEC@NTMAIL03> From: "Pandey, Jaya" To: "'chemistry-.at.-ccl.net'" Subject: Peptidomimetics Date: Wed, 19 Nov 2003 13:38:26 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 13A53CD7794867-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear All, What criterias one should follow to design the peptide analogues of a membrane receptor in order to bring the effect of a toxic ligand down? I designed few but instead of decreasing the effect somehow they are potentiating the effect of the toxin!! If any one has any advice or experience in this please help! Thanks, Jaya