From chemistry-request@ccl.net Fri Dec 13 11:11:32 1991 Date: Fri, 13 Dec 1991 10:27 EST From: "DOUGLAS A. SMITH" Subject: XDRAW available for SGI To: chemistry@ccl.net Status: R XDRAW 1.1 IS NOW AVAILABLE FOR THE SGI Professor Douglas A. Smith and the University of Toledo announce the availability of their Software Tools for Molecular Modeling FITIT version 3.0 is a question and answer driven file format conversion program. It will read output files from MacroModel (formatted, unformatted, and DUMPCT), MM2, MM3, MOPAC and AMPAC and convert them to input files for MacroModel, MM2, MM3, MOPAC, AMPAC, XDRAW and ARKMOD. Handling of multiple structures in a single file is supported, and users may edit atom types for one or all structures on the fly. Interfaces to Gaussian 88/9x are under development and should be available fourth quarter of 1991. FITIT is written in machine independent FORTRAN 77 and has been successfully run under VMS, UNIX (several variants), and DOS. FITIT is available for a per machine price of $250, or site licensed for only $800. XDRAW version 1.1 is an X11 compatible version of the popular DRAW program, written by Maj. D. Storch of the USAF. Originally designed for use with MOPAC, the combination of XDRAW and FITIT will now let you visualize, analyze, and plot input and output from a variety of molecular modeling packages. XDRAW runs on any UNIX or VMS machine, and can be displayed across a network to any X-windowing environment. The X11 graphics have been tested on DECstations and VAXstations under DECWindows, SUN, HP series 700, Apollo DN series, Stardent and now on all SGI workstations (users eithre need the Xwindow Developer's Kit from SGI in order to compile XDRAW on their machine or can obtain an executable from Dr. Smith). XDRAW is also Motif compatible. The code is machine independent FORTRAN 77 and C. XDRAW is available for a per machine price of $100, or site licensed for only $300. BOLTZMAN version 1.0 is designed to calculate ratios of components and DDG values of a collection of molecules. The program will accept input in the form of answers to a series of questions from the screen or an input file, and includes both novice and expert modes. BOLTZMAN is written in machine independent FORTRAN 77, and has been run under VMS, UNIX (several variants), and DOS. BOLTZMAN is available for a site licensed price of only $25. !SPECIAL DEAL! Site license all three programs for only $975. For more information or to order, contact: Professor Douglas A. Smith Department of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu Prices include the media, documentation, shipping, and source code. In addition, we will provide free updates of the codes for six months from date of purchase. Simply return the media to us postpaid for a copy of the latest versions. From chemistry-request@ccl.net Fri Dec 13 12:18:48 1991 Date: Fri, 13 Dec 1991 12:05 EST From: "DOUGLAS A. SMITH" Subject: AVS Chemistry Viewer To: chemistry@ccl.net Status: R For the last several weeks my research group has been serving as a beta site for the Polygen/MSI AVS Chemistry Viewer. We are running it on our Stardent 3040, using it as an input unit and post-processing analysis unit for G90 and MOPAC 6.0. The AVS Chemistry Viewer is great. Drawing molecules is easy, the heuristic algorithm for "cleaning up" geometries prior to MO calculations is fast, and the visualization and analysis tools are gorgeous. I would like to know who else (beta or non-beta) has used this Viewer, and what other comments you may have about it. This product makes me believe in AVS as a de facto standard for visualization. In fact, some of our own software development is currently being done with AVS. One comment I have heard is that there is a significant activation barrier to using this product. Let me say that I found it's use intuitive, and learning to build networks or modify existing networks was trivial. The online documentation is also very good,and includes many examples. The learning curve is pretty flat. In fact, I have several graduate students and a sophomore undergraduate using the Chemistry Viewer for research, and they all love it. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu P.S. I am not an employee, now or in the past, of Stardent (Kubota), AVS Inc. Polygen or MSI. I am just a satisfied user. From chemistry-request@ccl.net Fri Dec 13 23:18:25 1991 Date: 13 Dec 91 17:34:55 EDT From: Subject: software To: chemistry@ccl.net Status: RO E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 (1) 44 27 42 08 UDIM018 at FRORS31 I am looking software items working on Unix-- 1. PLT2 from SLAC. 2. A simple molecular diagram software to work off a unix machine for laser printer figure output yielding black and white quality for journal publication--nothing fancy, I am just tired of doing my own india ink drawings traced off of crummy output from fancy software output. I'd like something that involved just cartesian input, atomic numbers and the bond matrix (we have ortep but I dont like the presentation). Thanks for just about anything. I'll accept commercial inquiries also. Doesnt have to be free. E. Evleth