From owner-chemistry \\at// ccl.net Tue Apr 2 09:20:18 1996 Received: from bedrock.ccl.net for owner-chemistry-!at!-ccl.net by www.ccl.net (8.7.1/950822.1) id JAA04954; Tue, 2 Apr 1996 09:06:31 -0500 (EST) Received: from cook.brunel.ac.uk for Jeffrey.Gosper*- at -*brunel.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id JAA25275; Tue, 2 Apr 1996 09:06:20 -0500 (EST) Received: from molnir.brunel.ac.uk by cook.brunel.ac.uk with SMTP (PP); Tue, 2 Apr 1996 14:57:31 +0100 From: Jeffrey J Gosper Message-Id: <14684.9604021357%!at!%molnir.brunel.ac.uk> Subject: Window's MOPAC GRID viewer To: chemistry -A_T- ccl.net Date: Tue, 2 Apr 1996 14:57:19 +0100 (BST) Cc: ca92ccm2 -8 at 8- brunel.ac.uk X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Jeff Gosper and Conor McMenamin are pleased to announce the beta-test release of a Window's program, named 'GRID'. The program enables the results from GRID MOPAC calculations to be analysed and viewed. These GRID calculations involve the systematic variation of two geometrical parameters to produce an array of chemical structures. GRID has been developed by Jeff Gosper and Conor McMenamin as part of one of Conor's final year undergraduate research project. The program allows various types of 2D-'contour' maps (including 'Feature' maps) to be viewed. These maps are 'live' in that the user can then select one, or more, points on the map and view the corresponding structure(s) in 3D (NB: this option requires Re_View, Raswin, or similar viewing software to be installed on your computer). The program enables geometrical and energy trends to be explored, such that saddle point, minima, etc can the be readily located and MOPAC input files constructed for further optimization/exploration. The beta test version of GRID is being freely distributed from Re_View's WWW home page: http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm We welcome any comments, suggestions, bug reports, etc (as Conor would like to quote some comments in his thesis). Thanks Jeff Gosper