From MACINA@vms.cis.pitt.edu Fri Jun 13 14:48:47 1997 Received: from myriad.cis.pitt.edu for MACINA@vms.cis.pitt.edu by www.ccl.net (8.8.3/950822.1) id OAA00352; Fri, 13 Jun 1997 14:45:47 -0400 (EDT) From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #16365) id <01IK105N9DLS95TWIK@vms.cis.pitt.edu>; Fri, 13 Jun 1997 14:45:44 -0500 (EST) Date: Fri, 13 Jun 1997 14:45:44 -0500 (EST) Subject: CCL:MMP To: chemistry@www.ccl.net Message-id: <01IK105NAG8295TWIK@vms.cis.pitt.edu> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hello, I was wondering if anyone has had any experience (good or bad) in the use of Molecular Modeling Pro (by WindowChem Software) for modeling physico- chemical properties of organics. From woods@draco.pmmp.uic.edu Fri Jun 13 16:48:49 1997 Received: from draco.pmmp.uic.edu for woods@draco.pmmp.uic.edu by www.ccl.net (8.8.3/950822.1) id PAA00753; Fri, 13 Jun 1997 15:55:31 -0400 (EDT) From: Received: from draco by draco.pmmp.uic.edu via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id OAA09034; Fri, 13 Jun 1997 14:59:03 -0500 Sender: woods@draco.pmmp.uic.edu Message-ID: <33A1A685.41C6@mmad1.pmmp.uic.edu> Date: Fri, 13 Jun 1997 14:59:01 -0500 X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computaional Chemistry List Subject: Conformational Entropy Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all- I'm new to this mailing list and I have a question for all of you. I am wondering if anyone has had any success or made any attempts at calculating conformational entropies from molecular dynamics simulations. If so, I would like to be able to pick your brain for some of the specifics. Respond to the list or via private email, whichever you prefer. Richard From cyrillo@ifi.unicamp.br Fri Jun 13 17:06:34 1997 Received: from ifi.unicamp.br for cyrillo@ifi.unicamp.br by www.ccl.net (8.8.3/950822.1) id QAA00996; Fri, 13 Jun 1997 16:31:54 -0400 (EDT) Received: from polimero.ifi.unicamp.br (polimero.ifi.unicamp.br [143.106.6.16]) by ifi.unicamp.br (8.8.5/8.8.5) with ESMTP id RAA12598 for ; Fri, 13 Jun 1997 17:29:49 -0300 (EST) Received: (from cyrillo@localhost) by polimero.ifi.unicamp.br (8.6.9/8.6.9) id RAA12781 for CHEMISTRY@www.ccl.net; Fri, 13 Jun 1997 17:30:02 -0300 From: Marcio Cyrillo - pos Message-Id: <199706132030.RAA12781@polimero.ifi.unicamp.br> Subject: multiple files in MOPAC 6 To: CHEMISTRY@www.ccl.net Date: Fri, 13 Jun 1997 17:30:00 -0300 (BSC) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear netters, I would like to know if it is possible to run multiple geometries in a single input file in the MOPAC 6. In the manual it is suggested that this could be done. I tried to use that procedure, separating the different geometries with a blank line. It works fine for the first structure, but the program aborts for the second geometry because the summary file (FOR012) already exists. Any suggestions would be greatly appreciated. Thank you in advance for your help Sincerely yours Marcio Cyrillo Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo Graduate Student State University of Campinas Applied Physics Department Campinas - SP - BRASIL room 82 - phone +55 19 788 2383 home: +55 19 234 3494 From gryko@mrg1.la.asu.edu Fri Jun 13 23:48:46 1997 Received: from mrg1.la.asu.edu for gryko@mrg1.la.asu.edu by www.ccl.net (8.8.3/950822.1) id XAA01839; Fri, 13 Jun 1997 23:06:30 -0400 (EDT) Received: by mrg1.la.asu.edu (940816.SGI.8.6.9/1.35) id DAA00595; Sat, 14 Jun 1997 03:09:03 GMT Date: Sat, 14 Jun 1997 03:09:03 GMT From: gryko@mrg1.la.asu.edu (Jan Gryko) Message-Id: <199706140309.DAA00595@mrg1.la.asu.edu> To: CHEMISTRY@www.ccl.net Subject: Simulation of radiation damage Dear CCL: I am looking for free or commercial codes capable of simulation of damage by radiation in various materials. Please send answers to my email: gryko@mrg1.la.asu.edu and I will post summary to the CCL. Thanks, Jan Gryko Arizona State University