From chaudash@aston.ac.uk Tue Aug 4 07:38:17 1998 Received: from hermes.aston.ac.uk (hermes.aston.ac.uk [134.151.79.46]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id HAA22885 Tue, 4 Aug 1998 07:38:16 -0400 (EDT) From: chaudash@aston.ac.uk Received: from pharm78100.aston.ac.uk (pharm7145.aston.ac.uk) [134.151.78.100] by hermes.aston.ac.uk with smtp (Exim 1.82 #3) id 0z3fUe-0006g6-00; Tue, 4 Aug 1998 12:43:04 +0100 Comments: Authenticated sender is Organization: aston.ac.uk To: chemistry@www.ccl.net Date: Tue, 4 Aug 1998 12:40:01 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: RMS gradient Reply-to: @aston.ac.uk Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-Id: Hi everyoone, Just a quick question, When performing geomtry optimisations via GAMESS (semi-empirical/ab-initio), the RMS gradient gradually decreases as the calculation progresses, however even though the equilibrium geometry is eventually located, the RMS gradient every so often 'jumps up'. Can anyone enlighten me as to why this occurs? Much appreciated From steven@hartree.quantchem.kuleuven.ac.be Tue Aug 4 12:11:13 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA04651 Tue, 4 Aug 1998 12:11:10 -0400 (EDT) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with SMTP id RAA19950 for ; Tue, 4 Aug 1998 17:23:21 +0100 Date: Tue, 4 Aug 1998 17:23:21 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL: overview of modeling Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, can anybody point me to some good references about molecular modeling techniques in general, i.e. including both static and dynamic calculations, ab initio, mechanics, semi-empirical, ... whatever. I'm also interested in global documentation about the use of computers in chemistry, in general. 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 rino@gpc.ibc.wustl.edu Mon Aug 3 19:25:04 1998 Received: from wugate.wustl.edu (wugate.wustl.edu [128.252.120.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA19879 Mon, 3 Aug 1998 19:25:04 -0400 (EDT) Received: from [128.252.137.150] ([128.252.137.150]) by wugate.wustl.edu (8.8.8/8.8.5) with ESMTP id SAA25866; Mon, 3 Aug 1998 18:25:02 -0500 (CDT) Date: Mon, 3 Aug 1998 18:25:02 -0500 (CDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: gamess-users-request@glue.umd.edu From: Rino Ragno Subject: Gamess->Estar Cc: CHEMISTRY@www.ccl.net Hi gamess users and CClers, I am a novice user of the gamess programm. My general problem is to calculate multipoles for big molecules. I thought to use gamess to calculate the multipoles on the molecule's fragments and then reconstruct the whole molecule using the estar program. here is my question: there is anyone out there that can tell me if exist any conversion routine from the gamess output to estar? Any suggestion would be appreciated. Thank to all Ciao -- Rino Ragno ++----------------------------------------------------------------------++ ++----------------------------------------------------------------------++ || || || Dr. Rino Ragno E-mail: ragno@uniroma1.it || || Institute for Biomedical Computing or: rino@gpc.wustl.edu || || Center for Molecular Design or: ragno@axcasp.caspur.it || || Box8036, Washington University Phone : 314-362-2272 || || 700 South Euclid Avenue FAX : 314-362-0234 || || St. Louis, Missouri 63110 || || U. S. A. || || || || WEB PAGE : www.ibc.wustl.edu/cmd/people/rino/rino.html || || || ++----------------------------------------------------------------------++ ++----------------------------------------------------------------------++ From glendening.cd@pg.com Tue Aug 4 15:13:11 1998 Received: from bbhm.na.pg.com (bbhm.na.pg.com [137.179.109.61]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA06216 Tue, 4 Aug 1998 15:13:10 -0400 (EDT) From: glendening.cd@pg.com Received: from bbhm.na.pg.com (bbhm.na.pg.com [137.179.109.61]) by bbhm.na.pg.com (8.8.8/8.8.8) with ESMTP id OAA07082 for ; Tue, 4 Aug 1998 14:46:19 -0400 (EDT) Received: (from x400@localhost) by bbhm.na.pg.com (8.7.6/8.7.3) id OAA07069 for chemistry@www.ccl.net; Tue, 4 Aug 1998 14:46:18 -0400 (EDT) Received: from MCI; Tue, 4 Aug 1998 14:43:00 -0400 Date: Tue, 4 Aug 1998 14:43:00 -0400 Subject: Position To: chemistry@www.ccl.net Message-Id: X-Mailer: Worldtalk (4.1)/STREAM CCL'ers Last week I sent out a request for candidates for a job opening at Procter & Gamble. In the message, I stated that the position was for a BS/MS candidate. To avoid any further confusion, let me make it clear that this position is only for individuals with either a bachelors or a masters degree. We are not hiring PhD's or post-docs for this position. I have received several inquiries from PhD's, and I regret that they were misinformed. Thank you, Ms. Cheryl Glendening The Procter & Gamble Company glendening.cd@pg.com