From kantor@usptu.oil.ru Fri Dec 5 05:39:24 1997 Received: from blackoil.oil.ru for kantor@usptu.oil.ru by www.ccl.net (8.8.3/950822.1) id FAA08704; Fri, 5 Dec 1997 05:28:30 -0500 (EST) From: Message-Id: <199712051028.FAA08704@www.ccl.net> Received: from anv [194.84.208.1] by blackoil.oil.ru with ESMTP (SMTPD32-4.02) id AF2F226013E; Fri, 05 Dec 1997 15:33:03 PST8PDT To: "CC List" Subject: ChemPlus Date: Fri, 5 Dec 1997 15:28:04 +0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=KOI8-R Content-Transfer-Encoding: 7bit Dear CCLers! I wonder where can I find ChemPlus for Hyperchem (non-commercial). Thank you for your attention. Prosochkina Tatyana From Steven.Creve@chem.kuleuven.ac.be Fri Dec 5 05:47:43 1997 Received: from hartree.quantchem.kuleuven.ac.be for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id FAA08713; Fri, 5 Dec 1997 05:34:18 -0500 (EST) Received: from localhost (steven@localhost) by hartree.quantchem.kuleuven.ac.be (8.8.7/8.8.7) with SMTP id LAA37396 for ; Fri, 5 Dec 1997 11:41:41 +0100 Date: Fri, 5 Dec 1997 11:41:40 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:SCI-PCM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi. Could anybody please point me to some detailed work on the SCI-PCM solvation model. I am not looking for applications but for the description of the theoretical framework itself. Thanks in advance. Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From kruger@eng.und.ac.za Fri Dec 5 05:52:56 1997 Received: from Raven.und.ac.za for kruger@eng.und.ac.za by www.ccl.net (8.8.3/950822.1) id FAA08738; Fri, 5 Dec 1997 05:39:15 -0500 (EST) Received: from eng.und.ac.za (engfs1.ee.und.ac.za [146.230.192.3]) by Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id MAA12143; Fri, 5 Dec 1997 12:38:47 +0200 (SAT) Message-Id: <199712051038.MAA12143@Raven.und.ac.za> Received: from ENGFS1/SpoolDir by eng.und.ac.za (Mercury 1.31); 5 Dec 97 12:42:56 +0200 Received: from SpoolDir by ENGFS1 (Mercury 1.31); 5 Dec 97 12:42:37 +0200 From: "Mr HG Kruger" To: Andy Jennings Date: Fri, 5 Dec 1997 12:42:29 +0200 (SAST) Subject: HyperChem: Incorrect geometries in amines CC: chemistry@www.ccl.net, Paddy Kane <94970459@tolka.dcu.ie> X-Confirm-Reading-To: "Mr HG Kruger" X-pmrqc: 1 Priority: normal References: In-reply-to: X-mailer: Pegasus Mail for Win32 (v2.54) Andy, I support your view. (At least for a single aniline molecule - not sure what will happen in a crystal). > Unless I'm missing the point here what you see is not a problem - simply > the correct answer. The nitrogen in these systems WILL be planar due to > the pi systems delocalising over all conjugated atoms. This forces the > nitrogen into planarity...something which won't happen with a saturated > system as there is no opportunity for pi orbital delocalisation. Might I > suggest reading something like 'A guidebook to mechanism in organic > chemistry' by Peter Sykes which has an excellent chapter on atomic > orbitals and hybridisation. I think practical proof of the delocalised (planar) structure follows >from the textbook explanation on the difference between the basicities of cyclohexaneamine (pKa 9.8) and aniline (pKa 4.6). (Thanks to my colleaque Dr JP Gerber). Best wishes Gert Kruger __________________________________________________________ Dr HG Kruger, Dept Chemistry, University of Natal, PO Box 18091, Dalbridge 4014, Durban, South Afica Tel +27-31-2602181 Fax +27-31-2603091 Email kruger@che.und.ac.za __________________________________________________________ From kantor@usptu.oil.ru Fri Dec 5 06:39:25 1997 Received: from blackoil.oil.ru for kantor@usptu.oil.ru by www.ccl.net (8.8.3/950822.1) id FAA08810; Fri, 5 Dec 1997 05:51:39 -0500 (EST) From: Message-Id: <199712051051.FAA08810@www.ccl.net> Received: from anv [194.84.208.1] by blackoil.oil.ru with ESMTP (SMTPD32-4.02) id A4BA27C013E; Fri, 05 Dec 1997 15:56:42 PST8PDT To: "CC List" Subject: Gaussian94 Date: Fri, 5 Dec 1997 15:51:14 +0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=KOI8-R Content-Transfer-Encoding: 7bit Dear CCLers! I wonder where can I find Gaussian94 for Win95 (non-commercial). Thank you for your attention. Prosochkina Tatyana From ryanmd@mms.sbphrd.com Fri Dec 5 09:39:27 1997 Received: from ns01.sbphrd.com for ryanmd@mms.sbphrd.com by www.ccl.net (8.8.3/950822.1) id IAA09480; Fri, 5 Dec 1997 08:53:22 -0500 (EST) Received: by ns01.sbphrd.com; id IAA28424; Fri, 5 Dec 1997 08:53:22 -0500 Received: from phinet.sbphrd.com(139.136.64.5) by ns01.sbphrd.com via smap (3.2) id xma028378; Fri, 5 Dec 97 08:53:14 -0500 Received: from phu198.um.us.sbphrd.com by phinet.sbphrd.com; (5.65v3.0/1.1.8.2/06Mar95-1250PM) id AA01171; Fri, 5 Dec 1997 08:53:14 -0500 Received: by phu198.um.us.sbphrd.com (951211.SGI.8.6.12.PATCH1042/940406.SGI) for chemistry@www.ccl.net id IAA07368; Fri, 5 Dec 1997 08:53:14 -0500 Date: Fri, 5 Dec 1997 08:53:14 -0500 From: ryanmd@mms.sbphrd.com (M Dominic Ryan) Message-Id: <9712050853.ZM7366@phu198> X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: Magnitude of uncertainty around amine geometry Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii While getting it 'right' is of course the aim here, I wonder if anyone has an impression of the room temperature impact of these small changes. It is my impression that the non-planarity of amide (and other sp2 conjugated) nitrogens is not far from the planar geometry enthalpically, and that the surface there is quite flat. If the surface is indeed quite flat then at room temperature it could contribute significantly entropically. Stiffening up that deformation would have a measurable effect. Does anyone have a liquid simulation using the corrections Tom Halgren has talked about (in the carbon-attached hydrogen repoulsive terms) to fix the limitations Bill Jorgensen has identified in MMFF? It seems to me that this would answer much of the impact of the non-planar amide nitrogen question. Even at 0K, a flat surface with very small difference between the two states might not have much practical impact. After all, as others have pointed out, the crystal structures are averaged structures. -- M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals ryanmd@mms.sbphrd.com King of Prussia, PA From culmer@dasgroup.com Fri Dec 5 12:39:41 1997 Received: from home.ctcnet.net for culmer@dasgroup.com by www.ccl.net (8.8.3/950822.1) id MAA10671; Fri, 5 Dec 1997 12:01:55 -0500 (EST) Received: (from smap@localhost) by home.ctcnet.net (8.8.7/8.8.7) id LAA11805 for ; Fri, 5 Dec 1997 11:59:26 -0500 (EST) Received: from dirac.dasgroup.com(206.28.19.199) by home via smap (V2.0) id xma011802; Fri, 5 Dec 97 11:59:03 -0500 Message-Id: <3.0.1.32.19971205115525.005e6bc0@pop.dasgroup.com> X-Sender: culmer@pop.dasgroup.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 05 Dec 1997 11:55:25 -0500 To: CHEMISTRY@www.ccl.net From: "Charles W. Ulmer, II, Ph.D." Subject: recruiting firms Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I would like to know if/how many headhunters/recruiting firms exist that actively place computational chemists. Please respond directly to me, I will summarize if there is sufficient interest. Thanks, Chuck -- Charles W. Ulmer, II, Ph.D. | Senior Scientist | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: culmer@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis, and risk assessment for chemistry, materials science, and biotechnology. From parthi@pegasus.arc.nasa.gov Fri Dec 5 12:47:45 1997 Received: from pegasus.arc.nasa.gov for parthi@pegasus.arc.nasa.gov by www.ccl.net (8.8.3/950822.1) id MAA10726; Fri, 5 Dec 1997 12:13:26 -0500 (EST) Received: (from parthi@localhost) by pegasus.arc.nasa.gov (8.8.7/8.8.5) id JAA26623 for chemistry@www.ccl.net; Fri, 5 Dec 1997 09:13:04 -0800 (PST) Date: Fri, 5 Dec 1997 09:13:04 -0800 (PST) From: "S. Parthiban" Message-Id: <199712051713.JAA26623@pegasus.arc.nasa.gov> To: chemistry@www.ccl.net Subject: Problem in Freq. Calcul. Dear Netters: I did optimization followed by frequency calculation using Gaussian94 of a bromine compound with opt=ef. The optimization showed that the convergence flags for Force and Displacement as "YES" and the frequency calculations ended up with all positive frequencies for the optimized geometry. But in the frequency calculation the "Force"and "RMS" ended with "NO" flags. Hence I tried to optimize the geometry with opt = calcall . but the calculation was not complete. It shows >>>>>>>>>> Convergence criterion not met. and ended with Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. in another calculation the symmetry totally breaks in the frequency calculation when i used the checkpoint file from optimization run. Could you plz advise me in this regard. Thanks in advance. -Parthi From korkin@act.sps.mot.com Fri Dec 5 14:38:28 1997 Received: from spsem02.sps.mot.com for korkin@act.sps.mot.com by www.ccl.net (8.8.3/950822.1) id NAA11471; Fri, 5 Dec 1997 13:53:23 -0500 (EST) Received: from mogate.sps.mot.com by spsem02.sps.mot.com (4.1/SMI-4.1/Email 2.1 10/25/93) id AA12213 for chemistry@www.ccl.net; Fri, 5 Dec 97 11:53:21 MST Received: from emailsps.sps.mot.com by mogate.sps.mot.com (4.1/SMI-4.1/Email-2.0) id AA00195 for chemistry@www.ccl.net; Fri, 5 Dec 97 11:53:04 MST Received: from merchant.sps.mot.com (merchant) by act with ESMTP (1.37.109.16/16.2) id AA154107983; Fri, 5 Dec 1997 11:53:03 -0700 From: Anatoli Korkin Received: (from korkin@localhost) by merchant.sps.mot.com (8.7.1/8.7.1) id LAA28466 for chemistry@www.ccl.net; Fri, 5 Dec 1997 11:53:02 -0700 (MST) Date: Fri, 5 Dec 1997 11:53:02 -0700 (MST) Message-Id: <199712051853.LAA28466@merchant.sps.mot.com> To: chemistry@www.ccl.net Subject: RAIN and IGOR software packages In-Reply-To: <199712051051.FAA08810@www.ccl.net>; from "Anatoli Korkin" at Dec 05, 97 11:53 am X-Mailer: Siren Mail (Motif 2.02 95/05/15) Mime-Version: 1.0 Content-Id: <304_27623_881347981_4@merchant> Content-Type: text/plain; charset="us-ascii" Dear CCLers, Could some one give me directions to the RAIN and IGOR software packages: web pages, addresses of the developers and key references of the methods implemented and applications? Thank you, Anatoli