From bewilson@Kodak.COM Thu Dec 30 09:21:47 1993 Received: from Kodak.COM for bewilson@Kodak.COM by www.ccl.net (8.6.4/930601.1506) id IAA08437; Thu, 30 Dec 1993 08:40:18 -0500 Received: from STX150.DECnet MAIL11D_V3 by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA25780; Thu, 30 Dec 93 08:37:57 -0500 Date: Thu, 30 Dec 93 08:37:50 -0500 Reply-To: bewilson@Kodak.COM Message-Id: <9312301337.AA25780@Kodak.COM> From: bewilson@Kodak.COM (Bruce E. Wilson, Eastman Chemical Company, (bewilson@kodak.com)) To: "chemistry@ccl.net"@Kodak.COM Subject: ab initio modelling of protonation I am working to try and understand the mechanism of a sulfonate mediated acetylation reaction. This reaction occurs in a soup of glacial acetic acid with acetic anhydride thrown in for good measure. As one step, I would like to look at the effect of protonating the three carbonyls (the two on the sulfonate and the one on the migrating acetyl group). What references/advice to people have on modelling of protonation in specific and on modelling the mechanisms of acid catalyzed rearrangement reactions in general? For what it's worth, I've been using HF 6-31G**//HF 3-21G* as the theory level. Thanks. Bruce Wilson (bewilson@kodak.com) From mrigank@imtech.ernet.in Thu Dec 30 14:21:55 1993 Received: from relay2.UU.NET for mrigank@imtech.ernet.in by www.ccl.net (8.6.4/930601.1506) id OAA10262; Thu, 30 Dec 1993 14:21:20 -0500 Received: from spool.uu.net (via LOCALHOST) by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA19984; Thu, 30 Dec 93 14:21:12 -0500 Received: from sangam.UUCP by uucp5.uu.net with UUCP/RMAIL (queueing-rmail) id 141916.29269; Thu, 30 Dec 1993 14:19:16 EST Received: by sangam.ncst.ernet.in (4.1/SMI-4.2-ERNET-relay) with UUCP id AA21285; Fri, 31 Dec 93 00:42:46+0530 Received: from imtech.UUCP by ern.doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA08782; Fri, 31 Dec 93 00:11:43+0530 Message-Id: <9312301841.AA08782@ern.doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Thu, 30 Dec 93 14:57:36 +0530 Date: Thu, 30 Dec 93 14:57:36 +0530 From: "Dr. Mrigank" To: chemistry@ccl.net Subject: Alpha vs. SGI for molecular simulations X-Vms-Mail-To: CHEM,MRIGANK Hi We are about to place an order for a computer system for a newly established molecular modelling laboratory. Our initial survey zeroed downs to select DEC alpha. I have following questions 1. Which sysstem is better for this work, SGI(Indigo2, Challenge), Alpha (DEC 3000 AXP 600, 800), IBM RS/6000, Sun, HP 735 etc. 2. How are they score in a)Number Crunching? b) Graphics Hardware? c) Graphics Software? 3. In case of AXP, is it which graphics option is better, PXG, Kubota, any other. Is it worth spending money in Kubota (More than Half the price of DEC 3000 AXP 600) 4. What is the price performance ratio, how much RAM generally needed and diskspace. 5. What all support OpenGL now? 6. Which OS is better for Alpha OSF/1 or OpenVMS? 7. What CASE tools avaiable on Alpha? 8. Any Benchmarks ? Thanks in advance, Please reply by mail to save bandwidht, if sufficent interest, I will summrize. Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran