From peon@medchem.dfh.dk Thu Sep 15 05:57:30 1994 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.6.9/930601.1506) id FAA09374; Thu, 15 Sep 1994 05:24:40 -0400 Received: from medchem.dfh.dk (medchem.dfh.dk [129.142.148.31]) by danpost.uni-c.dk (8.6.4/8.6) with SMTP id LAA20083 for <@danpost.uni-c.dk:chemistry@ccl.net>; Thu, 15 Sep 1994 11:24:36 +0200 Received: from [129.142.148.227] by medchem.dfh.dk via SMTP (920330.SGI/920502.SGI) for @danpost.uni-c.dk:chemistry@ccl.net id AA01023; Thu, 15 Sep 94 11:22:28 +0200 Message-Id: <9409150922.AA01023@medchem.dfh.dk> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 15 Sep 1994 11:27:43 +0100 To: chemistry@ccl.net From: peon@medchem.dfh.dk (Per-Ola Norrby) Subject: Force Field Development Dear CCLers, I'm interested in the empirical force field development tool PEFF by Jan Dillen, described in J.Comp.Chem. 257 (1992). Is the program available anywhere? Has anybody used it and care to comment on it? Per-Ola Norrby * Per-Ola Norrby * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: ccl Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: ccl Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: ccl Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Jan Labnaowski Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From laxman@mbu.iisc.ernet.in Thu Sep 15 09:57:33 1994 Received: from sangam.ncst.ernet.in for laxman@mbu.iisc.ernet.in by www.ccl.net (8.6.9/930601.1506) id JAA11590; Thu, 15 Sep 1994 09:10:38 -0400 From: Received: from soochak.ncst.ernet.in (soochak.ncst.ernet.in [144.16.11.100]) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with ESMTP id SAA23756 for ; Thu, 15 Sep 1994 18:38:39 +0530 Received: from iisc.ernet.in (twisha.ece.iisc.ernet.in [144.16.64.4]) by soochak.ncst.ernet.in (8.6.8.1/8.6.5) with SMTP id SAA04395 for ; Thu, 15 Sep 1994 18:35:45 +0530 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA00488; Thu, 15 Sep 94 16:16:47 EDT Date: Thu, 15 Sep 94 16:16:47 EDT Message-Id: <9409152016.AA00488@iisc.ernet.in> Received: by vigyan.iisc.ernet.in (smail2.3) id AA27061; 15 Sep 94 09:36:18 EST (Thu) To: vigyan!chemistry@ccl.net Subject: TAKE ME OFF THE NET Dear CCL Network incharge, Please take me OFF the CCL net as I would be out of station for a few days. I would however like to resubscribe on coming back. With many thanks, laxman@mbu.iisc.ernet.in Molecular Biophysics Unit, IISC India Thu Sep 15 09:10:48 EDT 1994 From brock@chemie.uni-hamburg.de Thu Sep 15 10:09:55 1994 Received: from deneb.dfn.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.9/930601.1506) id JAA12370; Thu, 15 Sep 1994 09:36:48 -0400 Received: from fbihh.informatik.uni-hamburg.de by deneb.dfn.de (4.1/SMI-4.2) id AA29219; Thu, 15 Sep 94 15:35:01 +0200 Received: from pcaix1.chemie.uni-hamburg.de by fbihh.informatik.uni-hamburg.de (5.65/FBIHH-1.32) with SMTP; id AA18133; Thu, 15 Sep 1994 15:34:43 +0200 Received: by pcaix1.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA15378; Thu, 15 Sep 1994 15:17:13 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9409151317.AA15378@pcaix1.chemie.uni-hamburg.de> Subject: DFT in G92 ? To: chemistry@ccl.net Date: Thu, 15 Sep 1994 15:17:12 +0100 (DFT) Cc: schroed@chemie.uni-hamburg.de (Manfred Schroeder) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 353 Dear netters, I heard Gaussian92 should be able to handle DFT calculations, but nothing about that can be found in the User's Guide. Does anybody know about this G92 capability ? What about shareware/freeware alternatives for DFT ? Any suggestions appreciated, email to schroed@chemie.uni-hamburg.d400.de or originator of this message Thanks, M.B. From savary@sc2a.unige.ch Thu Sep 15 10:57:38 1994 Received: from UNI2B.UNIGE.CH for savary@sc2a.unige.ch by www.ccl.net (8.6.9/930601.1506) id KAA13820; Thu, 15 Sep 1994 10:27:33 -0400 Received: from PCC2333F (129.194.51.63) by uni2b.unige.ch (PMDF V4.3-8 #2502) id <01HH5BQVK91C003526@uni2b.unige.ch>; Thu, 15 Sep 1994 16:27:05 WET-DST Date: Thu, 15 Sep 1994 16:27:02 +0100 From: savary@sc2a.unige.ch (Francois Savary) Subject: new WWW dealing with visualization in chemistry X-Sender: savary@sc2a.unige.ch To: CHEMISTRY@ccl.net Message-id: <01HH5BQVTMMA003526@uni2b.unige.ch> X-Envelope-to: CHEMISTRY@ccl.net MIME-version: 1.0 X-Mailer: Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT The group of Professor Weber at the department of Physical Chemistry at the University of Geneva is pleased to announce a new WWW server dealing with visualization in chemistry, rendering techniques and texture mapping. the addresses are the following: http://scsg9.unige.ch/eng/toc.html in english http://scsg9.unige.ch/tabmat.html in french If I could have a feed-back of your exploration, so to correct mistakes or add points I would have missed, I would be very thankfull. Francois Savary ---------------------------------------------------------------------------- Francois Savary University of Geneva Department of Physical Chemistry CHIFI Weber 30 quai Ernest-Ansermet CH-1211 Geneva 4 Lab : 112 Phone : +4122 702 65 32 Fax : +4122 702 65 18 e-mail : savary@sc2a.unige.ch HTML : http://scsg9.unige.ch/tabmat.html (in french) : http://scsg9.unige.ch/eng/toc.html (in english) ---------------------------------------------------------------------------- From tgm@SSD.intel.com Thu Sep 15 12:08:45 1994 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.6.9/930601.1506) id LAA15949; Thu, 15 Sep 1994 11:48:54 -0400 Received: from idaho.SSD.intel.com by SSD.intel.com (4.1/SMI-4.1) id AA23433; Thu, 15 Sep 94 08:48:19 PDT Received: by idaho.SSD.intel.com (4.1/SMI-4.1) id AA17163; Thu, 15 Sep 94 08:48:17 PDT Date: Thu, 15 Sep 94 08:48:17 PDT From: "Timothy G. Mattson" Message-Id: <9409151548.AA17163@idaho.SSD.intel.com> To: CHEMISTRY@ccl.net Subject: Final CFP: Parallel Comp. in Chem. SYMPOSIUM ANNOUNCEMENT AND Final CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in Anaheim, CA. I need 150 word abstracts no later than October 15, 1994. You can order these forms from the ACS by calling 202-872-4396. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com From ostlund@hyper.hyper.com Thu Sep 15 12:57:43 1994 Received: from seraph.uunet.ca for ostlund@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id MAA16943; Thu, 15 Sep 1994 12:34:09 -0400 Received: from hyper by mail.uunet.ca with UUCP id <101098-5>; Thu, 15 Sep 1994 12:34:06 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA27254; Thu, 15 Sep 94 12:40:10 -0400 From: ostlund@hyper.hyper.com (Neil S. Ostlund) Message-Id: <9409151640.AA27254@hyper.hyper.com.hyper.com> Subject: MM/QM Calcns To: chemistry@ccl.net Date: Thu, 15 Sep 1994 12:39:58 -0400 X-Mailer: ELM [version 2.3 PL9] Mark Thompson recently replied to a request for info about mixed MM/QM methods. > To my knowledge, Argus is the only code designed from > its inception to be able to describe chemical systems > with multi-Hamiltonian methods (as opposed to merging > pre-existing mature codes, often with highly dissimilar > data models). It's been very easy (for me) to modify > and extend the code when we have new ideas to try out. Mark forgot to mention HyperChem which from its inception has solved the problem of defining the boundary problem between a QM region and a Mol Mech region and allowed a quantum calculation to include the electrostatic effects of the MM region. We have never managed to get around to publishng the method but the manuals describe it thoroughly. I feel that we do a better job than most so that, for example, methyl amine (MM-CH3, QM-NH2) doesnt just give a wave function that looks like that for NH3 but the charge distribution actually looks like that for methyl amine. We dont cap the quantum region with a Hydrogen atom but with an "effective atom" that simulates the MM region. Cheers. From pkd@ppco.com Thu Sep 15 14:57:36 1994 Received: from ppco.com for pkd@ppco.com by www.ccl.net (8.6.9/930601.1506) id OAA19770; Thu, 15 Sep 1994 14:55:37 -0400 Received: by ppco.com (/ ppco.1.0) id AA36239; Thu, 15 Sep 1994 13:54:54 -0500 Date: Thu, 15 Sep 1994 13:54:54 -0500 From: pkd@ppco.com (paritosh k das) Message-Id: <9409151854.AA36239@ppco.com> To: chemistry@ccl.net Subject: Name on Distribution List Gentlemen: I shall be grateful if you include me in your distribution list. Thanks. Sincerely, P. K. Das ----------------------------------------------------- ***************************************************** * P. K. Das * * 327 PL, PRC office: (918) 661-3311 * * Phillips Petroleum Co. home: (918) 333-6943 * * Bartlesville, OK 74004 fax: (918) 662-1097 * * USA e-mail: pkd@ppco.com * ***************************************************** From brian@bert.chem.wsu.edu Thu Sep 15 16:57:39 1994 Received: from serval.net.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.6.9/930601.1506) id QAA21812; Thu, 15 Sep 1994 16:16:51 -0400 Received: by serval.net.wsu.edu; id AA16996; Thu, 15 Sep 1994 13:16:43 -0700 Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA15851; Thu, 15 Sep 1994 13:16:53 -0700 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9409152016.AA15851@bert.chem.wsu.edu> Subject: General:Computational Work on Zeolites To: CHEMISTRY@ccl.net Date: Thu, 15 Sep 1994 13:16:52 -0800 (PDT) X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 935 I have a friend who wants to do some computational work on zeolites and other Al2O3-SiO2 compounds. My experience is more biophysical, so I thought I'd query members of CCL to see if anyone has done work on such systems, and what software packages they have used. I will summarize replies. -Brian -- ============================================================================= | .---------.| Brian W. Beck | E-mail Addresses: | |/\ | ||--------------------| INTERNET brian@bert.chem.wsu.edu | || \\ WSU || Biochem/Biophysics | BITNET F0388913@WSUVMS1 | |\ - *|| WSU , 261 Fulmer | DECNET JAGUAR::F0388913 | | | || Pullman, WA | VOICE (509) 335-4083 | | \___________|| 99164-4660 | FAX (509) 335-9688 | ============================================================================= From theochem@ctc.com Thu Sep 15 17:04:12 1994 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.9/930601.1506) id QAA22459; Thu, 15 Sep 1994 16:47:52 -0400 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA25083; Thu, 15 Sep 1994 16:50:16 -0400 Received: by eed02.ctc.com (920330.SGI/921111.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA11138; Thu, 15 Sep 94 16:47:37 -0400 From: theochem@ctc.com (Douglas Smith) Message-Id: <9409152047.AA11138@eed02.ctc.com> Subject: Alzheimer's disease studies To: chemistry@ccl.net (Computational Chemistry List) Date: Thu, 15 Sep 1994 16:47:35 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2279 Bill Welsh recently asked for modeling papers related to Alzheimer's disease. Here are three papers we have published in this area: William S. Messer, Jr.*, Brenda R. Ellerbroch, Douglas A. Smith and Wayne Hoss, "Regional Differences in the Binding of Pirenzepine and AF-DX 116 to Rat Brain: Comparison with Minimum Energy Conformations," J. Med. Chem. 1989, 32, 1164 - 1172. Delores Collins#, Douglas A. Smith and William S. Messer, Jr.*, "Regional Binding of 4-Diphenylacetoxy-N-methylpiperidine Methobromide (4-DAMP) to Muscarinic Receptors in Rat Brain and Comparative Analysis of Minimum Energy Conformations," Neurochem. Int. 1993, 22, 237 - 247. Philip G. Dunbar, Graham J. Durant, Taikyun Rho, Babatunde Ojo, James Huzl, Douglas A. Smith, Afif A. El-Assadi, Sbeih Sbeih, Dan O. Ngur, Sumudra Periyasamy, Wayne P. Hoss and William S. Messer, Jr. *, "Design, Synthesis, and Neurochemical Evaluation of 2-Amino-5-alkoxycarbonyl-3,4,5,6-tetrahydropyridines and 2-Amino-5-alkoxycarbonyl-1,4,5,6-tetrahydropyrimidines as M1 Muscarinic Receptor Agonists," J. Med. Chem., 1994, 37, 0000. Doug -- Douglas A. Smith Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com !!!NEW!!! Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. and still: Douglas A. Smith voice: N/A Associate Professor fax: N/A Department of Chemistry email: dsmith@uoft02.utoledo.edu and Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 +---------------------------------+---------------------------------+ | "The juvenile sea squirt wanders through the sea searching for | | a suitable rock or hunk of coral to cling to and make its home | | for life. For this task it has a rudimentary nervous system. | | When it finds its spot and takes root, it doesn't need its | | brain any more so it eats it. It's rather like getting tenure." | | --source unknown | +-------------------------------------------------------------------+