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.