From owner-chemistry@ccl.net Sun Jul 16 06:54:51 1995 Received: from postman.essex.ac.uk for wrigjz@postman.essex.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA09720; Sun, 16 Jul 1995 06:43:40 -0400 Received: from postman.essex.ac.uk by postman.essex.ac.uk with SMTP (PP) id <03451-0@postman.essex.ac.uk>; Sun, 16 Jul 1995 11:43:30 +0100 From: "Jon.Essex-Chemistry" Message-Id: <20394.9507161043@solb1.essex.ac.uk> Subject: Parameters for NO2 groups To: CHEMISTRY Date: Sun, 16 Jul 95 11:43:25 BST X-Mailer: ELM [version 2.3 PL11] Hi, I'm doing some Monte Carlo calculations on nitro containing compounds. I need some parameters for the nitro group. Can any help me here, OPLS parameters would be best. Or does any one have any references for MD or MC calculations on nitro compounds. Many thanks Jon wrigjz@essex.ac.uk From owner-chemistry@ccl.net Sun Jul 16 22:25:01 1995 Received: from schroeder.newcastle.edu.au for tony@schroeder.newcastle.edu.au by www.ccl.net (8.6.10/930601.1506) id WAA14830; Sun, 16 Jul 1995 22:20:50 -0400 Received: by schroeder.newcastle.edu.au (AIX 3.2/UCB 5.64/4.03) id AA16207; Mon, 17 Jul 1995 12:17:58 GMT Date: Mon, 17 Jul 1995 12:17:58 +0000 (CUT) From: Tony Dyson To: Computational Chemistry List Subject: CCL: Molecular vis. for publication? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have, over the past three years, been looking for a software package which can, starting with a 3-d set of coordinates, produce publication quality molecular diagrams including annotations such as bond lengths and angles. So far my search has been fruitless. Sure, there are ways to do this task, but all seem to involve quite a lot of chopping and changing from one software tool to another, with all the associated glitches and problems. Molecular Arts Corporation advertised on this list (I think), and other internet places, a package called Molecules-3D, which sounded promising. I wrote to them and received some information about the package, but still couldn't tell whether or not it would do the job. I described precisely what I wanted to do, but all they could come up with was the standard sales blurb. Anyhow I went ahead and purchased it. I was stunned to find in the box an advertisement for something called Chem-Exhibit, which, on paper at least, seems to provide all the functionality I want. The strange thing is that they didn't send this brochure when I initially made enquiries. Also, I have had no response to my e-mail requests for more information regarding Chem-Exhibit. Not a great confidence-builder for the promised technical help! Anyhow, I have two queries: 1. Does anybody have experience with Chem-Exhibit? Or any other package that they particularly recommend to perform the tasks I mentioned? I should mention that I use both unix and DOS/Windows platforms, and work with systems of up to two or three hundred atoms. 2. I have used rayshade to produce a few diagrams, and have recently gotten hold of POV-Ray. Are there any tools available that can assist me in preparing POV-Ray input files from my 3-D geometries? If not it should be simple enough to create some, but I thought I'd ask around first. With so many research groups working on molecular structure, there _must_ be a simple way to create publication quality diagrams without spending thousands on Data Explorer or AVS! Tony ================================================================ Mr. Anthony J. Dyson tony@schroeder.newcastle.edu.au Dept. of Physics phone: +49 21 5425 University of Newcastle fax: +49 21 6907 Callaghan, Australia, 2308 ================================================================