From andrew@power.curtin.edu.au Wed Jun 4 07:46:47 1997 Received: from power.curtin.edu.au for andrew@power.curtin.edu.au by www.ccl.net (8.8.3/950822.1) id HAA03648; Wed, 4 Jun 1997 07:15:42 -0400 (EDT) Received: from [134.7.128.92] by power.curtin.edu.au via SMTP (950413.SGI.8.6.12/940406.SGI.AUTO) for id TAA22960; Wed, 4 Jun 1997 19:15:30 +0800 Message-Id: <199706041115.TAA22960@power.curtin.edu.au> Subject: Publication Quality Output Date: Wed, 4 Jun 97 19:15:30 +0800 x-mailer: Claris Emailer 2.0, March 15, 1997 From: Andrew Rohl To: Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Hi A colleague of mine has finished running a large number of gaussian calculations on clusters and we would like to present their geometry pictorially with selected bond lengths and angles labelled. He has sent me his output in the form of Gaussian SUMMARY files. Is there any program out there which will make this a relatively painless exercise? I'm still stuck trying to find any program that reads gaussian summary files (to the best of my knowledge, babel doesn't...) Thanks for any info and I'll summarise Andrew -------------------------------------------------------------------------- Andrew Rohl Email: andrew@power.curtin.edu.au School of Applied Chemistry Phone: +61 8 9266 7317 (Office) Curtin University of Technology +61 8 9266 3780 (Lab) PO Box U 1987 FAX: +61 8 9266 2300 Perth, 6845 WESTERN AUSTRALIA WWW: http://www.curtin.edu.au/curtin/dept/appchem/staff/alr/alr.html -------------------------------------------------------------------------- From jlye@tx.ncsu.edu Wed Jun 4 16:46:48 1997 Received: from ds30.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id QAA06456; Wed, 4 Jun 1997 16:00:42 -0400 (EDT) Received: by ds30.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA21271; Wed, 4 Jun 1997 16:00:40 -0400 From: "Jason Lye" Message-Id: <9706041600.ZM21269@unity.ncsu.edu> Date: Wed, 4 Jun 1997 16:00:38 -0400 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net Subject: Beta-cyclodextrins Cc: rmcgrego@tx.ncsu.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, We are interested in modeling sulfonated beta-cyclodextrin molecules, and specifically, we wish to plot the electrostatic potential around the molecules. Sulfonated beta-cyclodextrins are large systems, containing around 120 heavy atoms (eg: a cyclodextrin with 14 sulfate groups is C42 H56 O63 S14) We would like you recomendations as to packages that can handle computations of electrostatic potential on molecules of this size. We have SGI machines at our disposal. Thanks for your recomendations, Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From jlye@tx.ncsu.edu Wed Jun 4 17:20:50 1997 Received: from ds30.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id QAA06589; Wed, 4 Jun 1997 16:17:54 -0400 (EDT) Received: by ds30.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA21316; Wed, 4 Jun 1997 16:17:51 -0400 From: "Jason Lye" Message-Id: <9706041617.ZM21314@unity.ncsu.edu> Date: Wed, 4 Jun 1997 16:17:51 -0400 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net Subject: Citations Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear All, Please could someone tell me how to properly reference a discussion that takes place on the CCL. I am writing two papers which include such references, and so far this is what I have been putting as the reference: Peoples Names, Name 2, Name 3, Name 4, Electronic Discussion on Computational Chemistry List, (Nov-Dec 1996) Archive URL: http://whatever/it/is I figured that it was not unpublished (it is archived in public domain) and it is not private communication. Has anyone else cited a discussion on the ccl? Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From rmcgrego@tx.ncsu.edu Wed Jun 4 17:31:49 1997 Received: from ds29.tx.ncsu.edu for rmcgrego@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id QAA06600; Wed, 4 Jun 1997 16:19:59 -0400 (EDT) Received: by ds29.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA12869; Wed, 4 Jun 1997 16:19:58 -0400 From: "Ralph Mcgregor" Message-Id: <9706041619.ZM12867@tx.ncsu.edu> Date: Wed, 4 Jun 1997 16:19:58 -0400 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net Subject: (Fwd) Beta-cyclodextrins Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I wanted to state that some of the -OH groups are sulfated, rather than sulfonated, and can form anionic groups. --- Forwarded mail from "Jason Lye" From: "Jason Lye" Date: Wed, 4 Jun 1997 16:00:38 -0400 To: chemistry@www.ccl.net Subject: Beta-cyclodextrins Cc: rmcgrego@tx.ncsu.edu Dear Netters, We are interested in modeling sulfonated beta-cyclodextrin molecules, and specifically, we wish to plot the electrostatic potential around the molecules. Sulfonated beta-cyclodextrins are large systems, containing around 120 heavy atoms (eg: a cyclodextrin with 14 sulfate groups is C42 H56 O63 S14) We would like you recomendations as to packages that can handle computations of electrostatic potential on molecules of this size. We have SGI machines at our disposal. Thanks for your recomendations, Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ ---End of forwarded mail from "Jason Lye"