From chemistry-request@server.ccl.net Mon May 5 17:26:37 2003 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45LQbt24411 for ; Mon, 5 May 2003 17:26:37 -0400 Received: from cornell.edu ([128.84.183.113]) by postoffice.mail.cornell.edu (8.9.3p2/8.9.3) with ESMTP id RAA11495; Mon, 5 May 2003 17:26:26 -0400 (EDT) Date: Mon, 5 May 2003 17:26:27 -0400 Subject: Re: CCL:How to generate dimer/tetramer? Content-Type: text/plain; charset=US-ASCII; format=flowed Mime-Version: 1.0 (Apple Message framework v552) Cc: "Chemsitry CCL.NET" To: Atchara Wijitkosoom From: Richard Gillilan In-Reply-To: <3EB6C5F7.A92FB945@mercury.hec.utah.edu> Message-Id: <3B02DAB2-7F40-11D7-B8B4-000393D59F68@cornell.edu> Content-Transfer-Encoding: 7bit X-Mailer: Apple Mail (2.552) I believe there is a result somewhere dictating that monomers in homodimers must be related by a simple C2 rotation axis else you will get aggregation. Does anyone know a proof this result or a counter example? (closest I can think of is alpha and beta tubulin, which are very similar, but bind back to front and so yield an infinite strand or filament). I seem to remember something about the aggregation of mutant (sickel-cell) hemoglobin being a similar deal. The symmetry axis (or more generally, elements) generating a dimer or tetramer may or may not be part of the symmetry of the crystal (space group and any non-crystallographic symmetry). So, it is not always clear if a crystallographic contact is a physiological dimer interface or not. You will have to look at the literature an see what people say about your particular structure. The necessary transformations are usually given in the header of the PDB file, though they may be a bit cryptic if you haven't worked with them before. Richard Gillilan MacCHESS, Cornell On Monday, May 5, 2003, at 04:13 PM, Atchara Wijitkosoom wrote: > To whom it may concern, > > Does anybody know how to generate the dimer or tetramer? I have modeled > an enzyme monomer and want to generate its dimer then tetramer. Do we > have to use the crystallographic data? > > Thank you very much in advance. > > Yours, > Atchara > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Mon May 5 18:46:37 2003 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45Mkbt25781 for ; Mon, 5 May 2003 18:46:37 -0400 Received: from localhost (localhost [127.0.0.1]) by ultra.chem.ucsb.edu (Postfix) with ESMTP id 6358B5035D; Mon, 5 May 2003 15:46:26 -0700 (PDT) Received: from ultra.chem.ucsb.edu ([127.0.0.1]) by localhost (ultra [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 16551-09; Mon, 5 May 2003 15:46:25 -0700 (PDT) Received: by ultra.chem.ucsb.edu (Postfix, from userid 3016) id DF2A150355; Mon, 5 May 2003 15:46:25 -0700 (PDT) Received: from localhost (localhost [127.0.0.1]) by ultra.chem.ucsb.edu (Postfix) with ESMTP id CF8D41707D2; Mon, 5 May 2003 15:46:25 -0700 (PDT) Date: Mon, 5 May 2003 15:46:25 -0700 (PDT) From: John Bushnell To: Ian Hovell Cc: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?= Subject: Re: CCL:post HF frequency calculation In-Reply-To: <216FE3CA3D4DD611AE2600105AD16BDFD56B23@correio.cetem.gov.br> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN X-Virus-Scanned: by amavisd-new Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id h45Mkbt25782 Hi, I would be more worried about the SCF. It shows a "spin" of S**2 = 11.06 and 3.43 before and after spin annihiliation, respectively. This gives S = 2.86 and 1.42, which doesn't make much sense (to me). - John Bushnell On Mon, 5 May 2003, Ian Hovell wrote: > Many thanks to;- Karl, Faza, David, Roy, and Jim for their prompt replies > You all hit the nail on the head. > The read and write file that was being generated was indeed greater than 2 > Gb and was causing G98w to fail. > Thanks again. > > Ian Hovell - Ph.D. > NUCLEO DE MODELAGEM MOLECULAR-NMM > Centro de Tecnologia Mineral - CETEM > Ministerio da Ciência e da Tecnologia- MCT > Avenida Ipê, No 900 - Cidade Universitaria > Ilha do Fundão Rio de Janeiro RJ Brasil > CEP 21941-590 > tel 00 55 (xx) 3865 - 7216 > Fax 00 55 (xx) 22602837 ou 2290-4286 > e-mail hovell@cetem.gov.br > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Mon May 5 18:04:16 2003 Received: from smtp3.server.rpi.edu ([128.113.2.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45M4Gt25075 for ; Mon, 5 May 2003 18:04:16 -0400 Received: from rpi.edu (omniocular-22.dynamic.rpi.edu [128.113.135.31]) by smtp3.server.rpi.edu (8.12.9/8.12.9) with ESMTP id h45M4CiI023329; Mon, 5 May 2003 18:04:12 -0400 Message-ID: <3EB6DFB4.F49A743B@rpi.edu> Date: Mon, 05 May 2003 18:03:33 -0400 From: "Curt M. Breneman" X-Mailer: Mozilla 4.77 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net, qsar_society@accelrys.com, ghosht@rpi.edu, bem172@psu.edu, rathore@cae.wisc.edu, marina.udier@yale.edu, thompson@pollux.chem.umn.edu, mshen@email.unc.edu, wangd@hkusua.hku.hk, yudongwu@Princeton.EDU, tschampe@sunchem.chem.uga.edu Subject: CCG Excellence Award Winners for ACS NYC!! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Scanned-By: MIMEDefang 2.28 Dear Colleagues, It is my pleasure to announce the ACS COMP Division's graduate student "CCG Excellence Award" winners for the Fall ACS National Meeting in New York City. They are: Ghosh, Tuhin -- RPI Department of Chemical Engineering Thompson, Jason -- University of Minnesota Udier-Blagovic, Marina -- Yale University Mattioni, Brian -- Pennsylvania State University Rathore, Nitin -- University of Wisconsin, Madison Shen, Min -- University of North Carolina, Chapel Hill Wang, Dong-qi -- University of Hong Kong Wu, Yudong -- Princeton University Shen, Ling-Ling -- RPI Department of Chemistry Tschampel, Sarah -- University of Georgia We look forward to their presentations in New York. Each winner will receive $1,150 towards their travel and local expenses at the ACS meeting, as well as a one-year license for CCG's MOE software. The CCG Excellence Awards will be presented during a special ceremony at the COMP Poster session, after which the winners and their advisors are invited to an Awards banquet in their honor. Congratulations to the winners! Curt M. Breneman ACS COMP Division Treasurer From chemistry-request@server.ccl.net Tue May 6 01:21:59 2003 Received: from localhost.localdomain ([162.105.153.224]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h465Lut30713 for ; Tue, 6 May 2003 01:21:56 -0400 Received: from localhost.localdomain (lab [127.0.0.1]) by localhost.localdomain (8.12.8/8.12.8) with ESMTP id h465NU7x027686 for ; Tue, 6 May 2003 13:23:30 +0800 Received: (from nichloas@localhost) by localhost.localdomain (8.12.8/8.12.8/Submit) id h465NUYe027684 for chemistry@ccl.net; Tue, 6 May 2003 13:23:30 +0800 Date: Tue, 6 May 2003 13:23:30 +0800 From: Li Daobing To: chemistry@ccl.net Subject: what's the relation of 5D shell in gaussian log file... Message-ID: <20030506052330.GA27671@lab> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.4.1i Hello, In the gaussian .log file(in linux) or .out file(in Windows), the 5D shell is expressed as 5D 0 5D+1 5D-1 5D+2 5D-2 what's the realtion of it with xy xz yz x^2-y^2 3*z^2 - r^2 Thanks Li Daobing From chemistry-request@server.ccl.net Tue May 6 02:51:04 2003 Received: from dmb.rug.ac.be ([157.193.78.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h466p4t32122 for ; Tue, 6 May 2003 02:51:04 -0400 Received: from lmb032.rug.ac.be (lmb032.rug.ac.be [157.193.78.89]) by dmb.rug.ac.be (Postfix) with ESMTP id CA3B35C05C; Tue, 6 May 2003 08:49:08 +0200 (CEST) Subject: Re: CCL:How to generate dimer/tetramer? From: Dominique Vlieghe To: Atchara Wijitkosoom Cc: "Chemsitry CCL.NET" In-Reply-To: <3EB6C5F7.A92FB945@mercury.hec.utah.edu> References: <3EB6C5F7.A92FB945@mercury.hec.utah.edu> Content-Type: text/plain Organization: DMBR Message-Id: <1052203794.9142.3.camel@LMB032.rug.ac.be> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.2.4 Date: 06 May 2003 08:49:54 +0200 Content-Transfer-Encoding: 7bit Hi, There is a database of protein quaternary structures. Since I assume that you modeled your monomer from an X-ray structure, you could probably find the dimer or tetramer there and model on that. http://pqs.ebi.ac.uk/ Otherwise, I think the CCP4 way is the shortest way to the symmetry equivalents Hope this helps On Mon, 2003-05-05 at 22:13, Atchara Wijitkosoom wrote: > To whom it may concern, > > Does anybody know how to generate the dimer or tetramer? I have modeled > an enzyme monomer and want to generate its dimer then tetramer. Do we > have to use the crystallographic data? > > Thank you very much in advance. > > Yours, > Atchara > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > -- ------------------------------ Dominique Vlieghe, Ph.D., Bioinformatics Core, Dept. Molecular Biomedical Research & V.I.B., Ghent University, K.L. Ledeganckstraat 35, B-9000 Ghent, Belgium Tel.: 32-9-2648749 Fax.: 32-9-2645348 email:dominique.vlieghe@dmb.rug.ac.be www:http://www.dmb.rug.ac.be/ ------------------------------ From chemistry-request@server.ccl.net Tue May 6 05:27:58 2003 Received: from guppy.vub.ac.be ([134.184.129.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h469Rvt16195 for ; Tue, 6 May 2003 05:27:58 -0400 Received: from mach.vub.ac.be (mach.vub.ac.be [134.184.129.3]) by guppy.vub.ac.be (8.9.1b+Sun/3.17.1.ap (guppy)) id LAA24332; Tue, 6 May 2003 11:27:41 +0200 (MET DST) for From: cbiot@ulb.ac.be Received: from ulb.ac.be (chimorg-pc5.ulb.ac.be [164.15.61.104]) by mach.vub.ac.be (8.9.3/3.13.3.ap (mach)) id LAA16861; Tue, 6 May 2003 11:27:39 +0200 (MET DST) for Message-ID: <3EB79C7C.9010806@ulb.ac.be> Date: Tue, 06 May 2003 11:29:00 +0000 Organization: ULB User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:0.9.4) Gecko/20011126 Netscape6/6.2.1 X-Accept-Language: fr, en-us MIME-Version: 1.0 To: chemistry@ccl.net Subject: Gaussian & solvation Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear all, I am actually using Gaussian 98 I am asking myself about the criteria of convergence when performing an optmisation with the SCRF-model where the solute/solvent boundary is defined as an electronic isodensity surface. Any advice, very welcome. Thanks, From chemistry-request@server.ccl.net Tue May 6 06:01:15 2003 Received: from fyserv1.fy.chalmers.se ([129.16.110.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46A1Ft16911 for ; Tue, 6 May 2003 06:01:15 -0400 Received: from fy.chalmers.se (f2-pc31.fy.chalmers.se [129.16.110.231]) by fyserv1.fy.chalmers.se (8.8.8/8.8.8) with ESMTP id MAA18368 for ; Tue, 6 May 2003 12:00:36 +0200 (MEST) Message-ID: <3EB787EA.6050604@fy.chalmers.se> Date: Tue, 06 May 2003 12:01:14 +0200 From: Patrik Johansson User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Correlation lattice energies and interaction energies Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear All Does anyone know if there has been projected a correlation like above for let's say a series like LiCl, NaCl, KCl using known crystal lattice energies (and different space groups) and computed 1:1 ion-pair interaction energies?? Any references, thoughts etc are most welcome /Patrik From chemistry-request@server.ccl.net Tue May 6 09:42:43 2003 Received: from mr3.wpafb.af.mil ([198.97.67.53]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46Dght22121 for ; Tue, 6 May 2003 09:42:43 -0400 Received: from mr3.wpafb.af.mil (root@localhost) by mr3.wpafb.af.mil with ESMTP id h46DggK29817 for ; Tue, 6 May 2003 09:42:42 -0400 (EDT) Received: from mvs2.wpafb.af.mil (mvs2.wpafb.af.mil [198.97.67.123]) by mr3.wpafb.af.mil with ESMTP id h46Dggf29813 for ; Tue, 6 May 2003 09:42:42 -0400 (EDT) Received: from mvs2.wpafb.af.mil (localhost [127.0.0.1]) by mvs2.wpafb.af.mil (8.11.7/8.11.7) with ESMTP id h46DgeK25493 for ; Tue, 6 May 2003 09:42:40 -0400 (EDT) Received: from cits-mr-0.wpafb.af.mil (cits-mr-0.wpafb.af.mil [198.97.67.146]) by mvs2.wpafb.af.mil (8.11.7/8.11.7) with SMTP id h46Dgdl25461 for ; Tue, 6 May 2003 09:42:39 -0400 (EDT) Received: from fszhtv02.wpafb.af.mil ([129.48.28.35]) by cits-mr-0.wpafb.af.mil (NAVGW 2.5.1.13) with SMTP id M2003050609423921644 for ; Tue, 06 May 2003 09:42:39 -0400 Received: by fszhtv02 with Internet Mail Service (5.5.2653.19) id ; Tue, 6 May 2003 09:35:25 -0400 Message-ID: <53A10F824E50D511820800508BDF3F22078BB334@fszhtv12.wpafb.af.mil> From: Trohalaki Steven Contr AFRL/MLPJ To: "'chemistry@ccl.net'" Subject: refs for codessa's reactivity indices Date: Tue, 6 May 2003 09:35:24 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Dear CCLers: I'd be obliged if anyone can provide me with the correct references for the nucleophilic, electrophilic, and radical Fukui reactivity indices (N_a, E_a, and R_a, respectively) as encoded in CODESSA. I've been informed that the correct reference should be: R. Franke, Theoretical Drug Design Methods. Elsevier, Amsterdam, 1984. but the specific formulations (below) don't appear there. N_a = SUMj C_jLUMO^2 / (e_LUMO + 10) E_a = SUMi C_iHOMO^2 / (1 - e_HOMO) R_a = SUMi SUMj C_iHOMO C_jLUMO / (e_LUMO - e_HOMO) where the summations are performed over all atomic orbitals (i and j) at the given atom (a), C_iHOMO and C_jLUMO are the ith and jth atomic orbital coefficients for the HOMO and LUMO, and e_HOMO and e_LUMO are the HOMO and LUMO energies. Thanks. Steve Trohalaki Air Force Research Lab From chemistry-request@server.ccl.net Tue May 6 09:52:01 2003 Received: from patronimo.umh.ac.be ([193.190.193.113]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46Dq1t22568 for ; Tue, 6 May 2003 09:52:01 -0400 Received: from patronimo (patronimo [193.190.193.113]) by patronimo.umh.ac.be (8.12.9/8.12.9) with ESMTP id h46DpVBJ044840 for ; Tue, 6 May 2003 15:51:31 +0200 Date: Tue, 6 May 2003 15:51:31 +0200 (DFT) From: Victor Geskin X-X-Sender: Victor@patronimo To: chemistry@ccl.net Subject: ZINDO ROHF: SOMO below doubly occupied MOs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Scanned-By: MIMEDefang 2.1 (www dot roaringpenguin dot com slash mimedefang) Dear CCLers, Being interested in optical properties of conjugated oligomers, I calculated electronic structure of oligophenylenevinylene radical cations with different methods, including ROHF ZINDO. As the chain length increases, the orbital energy of the SOMO becomes appreciably lower than that of 1 and then 2 doubly occupied MOs, while in shorter oligomers SOMO is the highest occupied MO. However, there are all reasons to believe that the aspect of the SOMO (its symmetry and location in the middle of the chain) is always correct. Furthermore, the lowest-energy excitation, as obtained in SCI calculation, is essentially > from this SOMO to the LUMO. Of course, in theory MOs must not necessarily be populated by the electrons in the order of their eigenvalues; it is the total energy that must be minimum. However, it is stated in the ZINDO manual that the aufbau principle is respected for ROHF. In addition, no other method (ab initio or semiempirical ROHF, unrestricted DFT) makes the SOMO descend below the doubly occupied MOs. The question is: is this behavior of ROHF ZINDO correct? Thanks in advance to everyone who would like to reply. Victor. ___________________________________________________________________ Dr Victor GESKIN e-mail: Victor@averell.umh.ac.be Service de Chimie http://morris.umh.ac.be des Materiaux Nouveaux Universite de Mons-Hainaut phone: +32-(0)65.37.38.67 Place du Parc, 20 fax: +32-(0)65.37.38.61 B-7000 MONS, BELGIQUE GSM: +32-(0)486.779.799 ___________________________________________________________________ From chemistry-request@server.ccl.net Tue May 6 12:04:50 2003 Received: from ns1.tudelft.nl ([130.161.180.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46G4nt30043 for ; Tue, 6 May 2003 12:04:50 -0400 Received: from CONVERSION-DAEMON.mailhost2.tudelft.nl by mailhost2.tudelft.nl (PMDF V6.1-1 #40925) id <0HEH005013BZM9@mailhost2.tudelft.nl> for chemistry@ccl.net; Tue, 06 May 2003 18:04:49 +0200 (MEST) Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost2.tudelft.nl (PMDF V6.1-1 #40925) with ESMTP id <0HEH000KQ3BY35@mailhost2.tudelft.nl> for chemistry@ccl.net; Tue, 06 May 2003 18:04:46 +0200 (MEST) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by listserv.tudelft.nl (8.12.8p1/8.12.8) with ESMTP id h46G4jlm020813 for ; Tue, 06 May 2003 18:04:46 +0200 (MEST) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); Tue, 06 May 2003 18:04:44 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); Tue, 06 May 2003 18:04:41 +0200 Date: Tue, 06 May 2003 18:04:34 +0200 From: Martijn Zwijnenburg Subject: binding energy of alpha-quartz To: chemistry@ccl.net Message-id: <3EB7F90E.3684.B54A0A94@localhost> Organization: Delft University of Technology (TNW-DCT) MIME-version: 1.0 X-Mailer: Pegasus Mail for Windows (v4.02) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Priority: normal Hi, I'm looking for a value of the binding energy of alpha-quartz (Equartz- ESi-EO), but in all the papers I managed to find always only total energies or energy differences are quoted. So I'm wondering if somebody can point me at a paper which actually reports the binding energy. Kind Regards, Martijn Zwijnenburg--------------------------------------------------- ---------------------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg@tnw.tudelft.nl web page: http://come.to/tock From chemistry-request@server.ccl.net Tue May 6 14:30:53 2003 Received: from cgprelay.ua.pt ([193.136.80.103]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46IUqt00853 for ; Tue, 6 May 2003 14:30:52 -0400 Received: from [192.168.69.129] (HELO frontend-1.cgpmail.ua.pt) by cgprelay.ua.pt (CommuniGate Pro SMTP 4.0.6) with ESMTP id 8391714 for chemistry@ccl.net; Tue, 06 May 2003 19:30:51 +0100 X-UA: Message Inspected for Viruses by RAV Received: from [192.168.69.132] (HELO backend-2.cgpmail.ua.pt) by frontend-1.cgpmail.ua.pt (CommuniGate Pro SMTP 4.0.6) with ESMTP id 9321692 for chemistry@ccl.net; Tue, 06 May 2003 19:30:51 +0100 Received: from [193.136.83.38] (account ) by backend-2.cgpmail.ua.pt (CommuniGate Pro WebUser 4.0.6) with HTTP id 5220345 for ; Tue, 06 May 2003 19:29:26 +0100 From: "Nelson Fonseca" Subject: Memory in g98 Freq Calculations To: chemistry@ccl.net X-Mailer: CommuniGate Pro Web Mailer v.4.0.6 Date: Tue, 06 May 2003 19:29:26 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit Experience is what you get when you don't get what you want. -- Dan Stanford-- Dear all: I have some problems in performing a Freq calculation on my system. I need about 1245 MWords (1Gb of memory) to store the integrals in direct mode, but I have only 256 Mb of Memory. Can I do the calcutation in other in other form? or should I have to upgrade the system memory? Thanks in advance Nelson Fonseca From chemistry-request@server.ccl.net Tue May 6 13:33:14 2003 Received: from TheWorld.com ([199.172.62.103]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46HXEt32224 for ; Tue, 6 May 2003 13:33:14 -0400 Received: from world.std.com (root@world-f.std.com [199.172.62.5]) by TheWorld.com (8.12.8p1/8.12.8) with ESMTP id h46HX9xU018289 for ; Tue, 6 May 2003 13:33:11 -0400 Received: (from jle@localhost) by world.std.com (8.9.3/8.9.3) id NAA24368 for chemistry@ccl.net; Tue, 6 May 2003 13:32:32 -0400 (EDT) Date: Tue, 6 May 2003 13:32:32 -0400 (EDT) From: Joe M Leonard Message-Id: <200305061732.NAA24368@world.std.com> To: chemistry@ccl.net Subject: Ghose-Crippen test/calibration sets? Folks, JCICS 27, 21(1987) lists 500 or so structures with experimental logP measurements - does anybody have this or similar files with experimental and G-C numbers at hand? SMILES strings or SD files would be the best option, but if the data's on-line and available, it can be converted as needed :-)... Thanks in advance! Joe Leonard jle@theworld.com (who is underwhelmed by the thought of sketching THAT many compounds...) From chemistry-request@server.ccl.net Tue May 6 12:17:29 2003 Received: from chem.umn.edu ([128.101.157.2]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h46GHTt30424 for ; Tue, 6 May 2003 12:17:29 -0400 Received: (qmail 83040 invoked by uid 1120); 6 May 2003 16:17:27 -0000 Received: from localhost (sendmail-bs@127.0.0.1) by localhost with SMTP; 6 May 2003 16:17:27 -0000 Date: Tue, 6 May 2003 11:17:27 -0500 (CDT) From: Lakshmi Devi Kesavan To: Computational Chemistry List Subject: Imidazole Catalysed Ester hydrolysis. Message-ID: <20030506111341.E82708-100000@chemsun.chem.umn.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear cclers, I am studying an Imidazole catalyzed ester hydrolysis reaction. The reaction involves the imidazole abstracting a proton from a water and the hydroxyl ion (from water) acting as the nucleophile on the ester carbon, resulting in an alcohol. I have the following queries: 1) I would like to know if there is experimental data about the barrier for this reaction in solution. 2) I found the following references but I am unable to get to these journals; ref.1: H. Neuvonen 1996: Ber. Bunsenges. Phys. Chem., 100, 1231. ref.2: Y. I. Khurgin, T.N. Filatova 1973: Bull. Acad. Sci. USSR, Div. Chem. Sci., 22, 2255. 3) I would also like to know if there are any computational studies done on such a reaction. I greatly appreciate any suggestions or reference material with regards to the subject. I will be happy to summarize my responses to ccl. Thanking you in advance, Devi ************************* Ms. Lakshmi S Devi Kesavan University of Minnesota Department of Chemistry 207, Pleasant Street S.E, University of Minnesota Minneapolis, MN 55455-0431 Off # : 612-625-2909 ************************* From chemistry-request@server.ccl.net Tue May 6 22:40:40 2003 Received: from smtp01.sohu.com ([61.135.132.105]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h472eat12115 for ; Tue, 6 May 2003 22:40:38 -0400 Received: from njuitccwx (jproxy.nju.edu.cn [202.119.32.27]) by smtp01.sohu.com (Postfix) with ESMTP id 3568FC8E3 for ; Wed, 7 May 2003 10:17:43 +0800 (CST) Date: Wed, 7 May 2003 10:41:22 +0800 From: wxin To: "chemistry@ccl.net" Subject: About CASSCF geometry optimization X-mailer: FoxMail 3.11 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Message-Id: <20030507021743.3568FC8E3@smtp01.sohu.com> Dear CCL-lister, Now I have some problem with Gaussian98 when I use it to do casscf calculation. I use the method that Wolfgang Roth provided several days ago in the CCL to solve the casscf geometry optimization problem in Gaussian98(see below). It works well in the singlet case but today I find it is not successful in the triplet case. Can anyone give some advice on this problem. Several days ago I put a casscf optimization problem in Gaussian98 at CCL: when I used the Gaussian98 to do casscf geometry optimization calculation I encounter a serious problem.At the first point of the optimization, the wavefunction has converged to the desired state, but at the second point, the calculation converged to a state that is much higher in energy than the first point(several hatree). Who can tell me how to solve this problem? Thank you in advance. Wang Xin Dept Chem,Nanjing Univ P.R.China