From owner-chemistry@ccl.net Wed Aug 2 00:22:17 1995 Received: from postman.riken.go.jp for kando@postman.riken.go.jp by www.ccl.net (8.6.10/930601.1506) id AAA14590; Wed, 2 Aug 1995 00:01:00 -0400 Received: (from kando@localhost) by postman.riken.go.jp (8.6.10+2.4W/3.3W-RIKEN) id NAA05530; Wed, 2 Aug 1995 13:00:59 +0900 Date: Wed, 2 Aug 1995 13:00:59 +0900 Message-Id: <199508020400.NAA05530@postman.riken.go.jp> To: CHEMISTRY@ccl.net Cc: kando@postman.riken.go.jp Subject: The photoproduction of cis,trans-C8H10 from trans,trans-isomer In-Reply-To: Your message of Wed, 2 Aug 1995 12:01:04 +0900. <199508020301.MAA01179@postman.riken.go.jp> From: kando@postman.riken.go.jp (Koji Ando) X-Mailer: mnews [version 1.18] 1994-05/16(Mon) I'm sorry that my personal reply to a recent posting was also sent to CCL to waste the bandwidth. This happened because my mailer automatically (regardless of my intention) put CCL address in the "Cc:" field. (In fact, i did the same mistake in another mailing-list!) With apology, Koji From owner-chemistry@ccl.net Wed Aug 2 01:42:04 1995 Received: from garam.kreonet.re.kr for moon@kistmail.kist.re.kr by www.ccl.net (8.6.10/930601.1506) id BAA15645; Wed, 2 Aug 1995 01:29:19 -0400 Received: from kistmail.kist.re.kr (kistmail.kist.re.kr [161.122.12.3]) by garam.kreonet.re.kr (8.6.9H1/8.6.9) with SMTP id OAA11652 for ; Wed, 2 Aug 1995 14:32:12 +0900 Received: by kistmail.kist.re.kr (5.65/KISTMAIL-0.1) id AA19505; Wed, 2 Aug 95 14:28:21 +0900 Date: Wed, 2 Aug 95 14:28:21 +0900 From: moon@kistmail.kist.re.kr (Moon Tae Sung) Message-Id: <9508020528.AA19505@kistmail.kist.re.kr> To: chemistry@ccl.net Subject: sugar pucker Dear all I'm interested in sugar puckering of DNA but I have no tool to alalynalyze it. Does anyone know the source code or the ftp site for sugar pucker analysis ? Thanks T.S. Moon E-mail : moon@kistmail.kist.re.kr From owner-chemistry@ccl.net Wed Aug 2 12:12:23 1995 Received: from linus.herl.epa.gov for sbl@linus.herl.epa.gov by www.ccl.net (8.6.10/930601.1506) id MAA25205; Wed, 2 Aug 1995 12:11:52 -0400 Received: by linus.herl.epa.gov (920330.SGI/1.34) id AA19696; Wed, 2 Aug 95 11:58:13 -0400 Date: Wed, 2 Aug 95 11:58:13 -0400 From: Stephen Little Message-Id: <9508021558.AA19696@linus.herl.epa.gov> To: chemistry@ccl.net Subject: geometry optimization and SCF convergence Hello CCL, I am trying to reduce the ab initio (e.g. rhf/6-31g*) geometry optimization time in Gaussian 94. Gaussian 94 uses redundant internal coordinates by default so the set up of the z-matrix is not so much of an issue. My question (which I have also posted to info@gaussian.com) is whether adjustable SCF convergence criteria exist for geometry optimization in general. My question to the list applies to all quantum mechanical geometry optimization. It seems to me that a precise SCF convergence is wasteful of time in the initial stages of geometry optimization when the geometry is relatively crude, since the hamiltonian may have to be significantly altered in succeeding geometry optimization steps. It would seem that some changing value such as one-tenth the energy between steps in the geometry optimization would make more efficient use of the SCF cycles. If anyone has some more experience in this matter or would like to responde to flaws to my logic, please respond to me and I will post a summary to the list. Thanks for your assistance. Stephen Little sbl@linus.herl.epa.gov ********************************************************************* * * * Stephen Little sar@linus.herl.epa.gov * * Research Chemist * * U.S. Environmental Protection Agency * * HERL/ECD/CMB MD-68 * * Research Triangle Park, NC 27711 919-541-0963 * * * *Disclaimer: Mention of trade names or products does not constitute * *endorsement by the United States Environmental Protection Agency. * ********************************************************************* From owner-chemistry@ccl.net Wed Aug 2 17:57:17 1995 Received: from tc2.cmt.anl.gov for BLAUDEAU@cmt.anl.gov by www.ccl.net (8.6.10/930601.1506) id RAA02862; Wed, 2 Aug 1995 17:46:31 -0400 Date: Wed, 2 Aug 1995 16:46:23 -0500 (CDT) From: Jean-Philippe Blaudeau To: chemistry@ccl.net Message-Id: <950802164623.4b40022a@cmt.anl.gov> Subject: polymer/metal interface Guys, I have an experimentalist friend who is looking at the interface between a sheet of lithium metal and a polymer. Apparently the lithium reacts with some of the polymer to form a reactive region. He wants to know if any modelling calculations has been done on a system like this. Thanks, Jean Blaudeau From owner-chemistry@ccl.net Wed Aug 2 19:12:24 1995 Received: from hub.ucsb.edu for felice@bioorganic.ucsb.edu by www.ccl.net (8.6.10/930601.1506) id TAA03869; Wed, 2 Aug 1995 19:05:22 -0400 Received: from bioorganic (bioorganic.ucsb.edu) by hub.ucsb.edu; id AA17370 sendmail 4.1/UCSB-2.1-sun Wed, 2 Aug 95 16:04:25 PDT for chemistry@ccl.net Received: by bioorganic (931110.SGI/930416.SGI) for @hub.ucsb.edu:bear@ellington.pharm.arizona.edu id AA05763; Wed, 2 Aug 95 16:03:04 -0700 From: "Felice Chu" Message-Id: <9508021603.ZM5761@bioorganic> Date: Wed, 2 Aug 1995 16:03:04 -0700 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: calculate pKas summary Cc: laidig@pg.com, 94970459@vax1.dcu.ie, moto@ch.wani.osaka-u.ac.jp, bear@ellington.pharm.arizona.edu Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Hello, My original post asked if there was a program out there that could predict the pKas of organic acids, specifically dicarboxylic acids. ******************************************************* Basically, I received 2 responses, but only for 1 program. It seems that there is a program called pKalc 3.1 which can predict pKas based on the Taft Hammett equations. This program is available from 2 distributors: (1) BioSoftware Marketing 4151 Middlefield Rd. Ste 109 Palo Alto, CA 94303-4743 (415) 858-0522 (2) ARSoftware 8201 Corporate Drive, Suite 1110 Landover, Maryland 20785 (301) 459-3773 It seems that pKalc 3.1 is an add-on module of the PALLAS system. There also seems to be a program called SPARC by Dr. Sam Karickhoff from the U.S. Environmental Protection Agency. But, I don't have any more information about it. Thank you to these 2 companies who sent me information and thanks to Eric Martin and Brian Teppen for there help. Hope this is useful. Felice Chu Dept. of Chem. Univ. of Calif. Santa Barbara, CA 93106 felice@bioorganic.ucsb.edu