From d3g359@rahman.pnl.gov Sun Mar 13 16:41:05 1994 Received: from pnlg.pnl.gov for d3g359@rahman.pnl.gov by www.ccl.net (8.6.4/930601.1506) id PAA10296; Sun, 13 Mar 1994 15:41:48 -0500 From: Received: from rahman.pnl.gov (130.20.182.20) by pnlg.pnl.gov; Sun, 13 Mar 94 12:38 PST Received: by rahman.pnl.gov (920330.SGI/890607.SGI) id AA23990; Sun, 13 Mar 94 12:38:39 -0800 Date: Sun, 13 Mar 94 12:38:39 -0800 Subject: Shell Script for Minimization To: CHEMISTRY@ccl.net Message-id: <9403132038.AA23990@rahman.pnl.gov> X-Envelope-to: CHEMISTRY@ccl.net Hi. Does anyone have a unix shell script that does any kind of minimization? I'm doing some "hand" optimizations using a program that doesn't have gradients, and you like to "automate" the procedure as much as possible. Any help would be greatly appreciated. Thanks in advance. John ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Molecular Science Research Center Pacific Northwest Laboratory Mailstop K1-90 Richland, WA 99352 ------------------------------------------------------------------------------ From markz@chem.duke.edu Sun Mar 13 18:41:07 1994 Received: from duke.cs.duke.edu for markz@chem.duke.edu by www.ccl.net (8.6.4/930601.1506) id SAA10702; Sun, 13 Mar 1994 18:22:32 -0500 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.8G/4.1.3) id AA16359; Sun, 13 Mar 94 18:22:31 -0500 Received: from dna.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA27272; Sun, 13 Mar 94 18:22:30 -0500 Received: by dna.chem.duke.edu (5.64/2.12L/4.1) id AA21963; Sun, 13 Mar 94 18:22:29 -0500 Date: Sun, 13 Mar 94 18:22:29 -0500 From: markz@chem.duke.edu (Mark A. Zottola) Message-Id: <9403132322.AA21963@dna.chem.duke.edu> To: CHEMISTRY@ccl.net Subject: Lithium Parameters I would like to use MSI's Polaris program to study an organolithium reaction. However, there are no parameters with Polaris for Li+. Moreover, MSI says that there are no current plans to expand the current parameterization. Are there any Polaris users out there who have begun their own parameterizations and would be willing to discuss their methodology with me? As I am not tied to MSI software, I would fully welcome any other suggestions that do not involve me developing parameters. Thanks! ********************************************** * * * Mark A. Zottola * * markz@chem.duke.edu * * Department of Chemistry * * Duke University * * * * 'The fault, dear Brutus, lies not with * * ourselves, rather within our CPU's...' * * (with due apologies to W.S.) * * * **********************************************