From ccl@www.ccl.net Thu Jan 16 06:16:43 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA00354; Thu, 16 Jan 1997 05:18:52 -0500 (EST) Received: from rs3.rrz.Uni-Koeln.DE for F.Schouren@Uni-Koeln.DE by bedrock.ccl.net (8.8.3/950822.1) id FAA08932; Thu, 16 Jan 1997 05:17:48 -0500 (EST) Received: (from acp21@localhost) by rs3.rrz.Uni-Koeln.DE (8.8.4/8.8.4) id LAA30502; Thu, 16 Jan 1997 11:17:38 +0100 Date: Thu, 16 Jan 1997 11:17:38 +0100 (MET) From: Frank Schouren To: CHEMISTRY@ccl.net Subject: Subscribe! Thank you! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII From toukie@zui.unizh.ch Thu Jan 16 06:16:53 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id GAA00533; Thu, 16 Jan 1997 06:13:33 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA19745; Thu, 16 Jan 1997 12:18:43 +0100 Message-Id: <1.5.4.32.19970116111455.006763d0@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 Jan 1997 12:14:55 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: ? re competing H-bonds Cc: toukie@zui.unizh.ch Dear Colleagues; A question has arisen here about hydrogen bonds for which I haven't a clear answer. Perhaps someone knowledgable on this subject who reads this list can help me. Consider an isolated phenolic hydroxy group; depending upon the other molecules in its vicinity, it can either (a) form a hydrogen bond by donating its hydrogen atom to a nearby hydrogen acceptor, or (b) form a hydrogen bond by donating the electrons on the oxygen atom to a nearby hydrogen atom, or (c) both (a) and (b). Will the strength of the hydrogen bond formed between the oxygen atom of the phenolic hydroxy moiety and a nearby hydrogen atom be weaker than it might otherwise be if, at the same time, this phenolic hydroxy group also donates it hydrogen atom in a second hydrogen bond? In other words, will the Ar-O --- H-R hydrogen bond in | H Ar-O-H | | | H-R be stronger than ther corresponding Ar-O --- H-R hydrogen bond in | H Ar-O-H---O=C-R | | | H-R ? Thanks in advance to all responders. Sincerely, S. Shapiro ZH toukie@zui.unizh.ch From ccl@www.ccl.net Thu Jan 16 09:16:57 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA01040; Thu, 16 Jan 1997 08:28:59 -0500 (EST) Received: from nmho05u.rohmhaas.com for rs0thp@rohmhaas.com by bedrock.ccl.net (8.8.3/950822.1) id IAA09892; Thu, 16 Jan 1997 08:28:54 -0500 (EST) Received: by nmho05u.rohmhaas.com; id IAA09301; Thu, 16 Jan 1997 08:33:54 -0500 (EST) Received: from monte.br.rohmhaas.com(136.141.238.46) by nmho05u.rohmhaas.com via smap (V3.1.1) id xma009205; Thu, 16 Jan 97 08:33:37 -0500 Received: by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA39054; Thu, 16 Jan 1997 08:28:32 -0500 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Message-Id: <9701161328.AA39054@monte.br.rohmhaas.com> Subject: Re: CCL:main memory To: schiffer@h1tw0036.hoechst.com (Dr. Heinz Schiffer) Date: Thu, 16 Jan 1997 08:28:32 -0500 (EST) Cc: chemistry@ccl.net In-Reply-To: <32DDEDA6.41C6@h1tw0036.hoechst.com> from "Dr. Heinz Schiffer" at Jan 16, 97 09:58:14 am X-Mailer: ELM [version 2.4 PL24 ME8b] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Previously, Dr. Heinz Schiffer wrote: > Hi all, > does anyone knows a command (or script, or C-program etc.) to display > the amount of main memory of an IBM workstation ? lsdev -C -c memory This works at AIX 3.2.5. For more flags, use man lsdev Sincerely, Thomas Pierce THPierce@RohmHaas.Com http://monte.br.rohmhaas.com/thp.html "These opinions are those of the writer and not the Rohm and Haas Company." From morokuma@euch4e.chem.emory.edu Thu Jan 16 13:30:47 1997 Received: from euch4e.chem.emory.edu for morokuma@euch4e.chem.emory.edu by www.ccl.net (8.8.3/950822.1) id MAA02681; Thu, 16 Jan 1997 12:53:52 -0500 (EST) From: Received: by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA24661; Thu, 16 Jan 1997 12:53:52 -0500 Message-Id: <9701161753.AA24661@euch4e.chem.emory.edu> Subject: Emory Undergraduate Research Program To: chemistry@www.ccl.net Date: Thu, 16 Jan 1997 12:53:52 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit UNDERGRADUATE SUMMER RESEARCH FELLOWSHIP PROGRAM In Computational Chemistry & Physics June 9-August 15, 1997 Cherry L. Emerson Center For Scientific Computation EMORY UNIVERSITY Atlanta, Georgia, USA OBJECTIVE Provide intensive research training in computational chemistry/physics including electronic structures, molecular dynamics and modeling; gain experience using an IBM SP2 supercomputer and IBM RS6000 workstations; all of which, will enhance the student's career development in computational chemistry and physics. Fellows will pursue individual research projects under the direction of faculty members associated with the Center. Lectures, seminars by faculty, and student seminars will supplement the research program. QUALIFICATONS Completion of junior undergraduate year with a major in chemistry or physics. Criteria used in determining fellowship will include college grades, relevant experience and interest, and letters of recommendation from faculty members. SPECIAL FOR THIS YEAR This summer will be exceptional, in that, the 9th International Congress of Quantum Chemistry, the most important international conference in quantum chemistry, will be held at the Emory Conference Center from June 9-14, 1997. The first week of the undergraduate program will be devoted to attending the Congress and getting aquainted with the frontiers in computational chemistry. APPLICATION DEADLINE March 31, 1997 STIPEND $3500/10 week program. Up to $300 towards travel expenses is available upon request. HOUSING Double room occupancy is available for approx. $15/night and would be deducted from stipend. WEB SITE More details of the Emerson Center and the Undergraduate Summer Research Fellowship Program in Computational Chemistry & Physics can be found at our web site: http://www.emerson.emory.edu/ TO APPLY, 1. Go to the web site above and get the necessary information and forms, 2. or contact: Professor Keiji Morokuma, Director Cherry L. Emerson Center for Scientific Computation Emory University 1515 Pierce Drive Atlanta, Georgia 30322 Phone: (404) 727-2380 Fax: (404) 727-6586 E-mail: clec@euch3g.chem.emory.edu Emory University is an equal opportunity/affirmative action employer