From chpajt@bath.ac.uk Sat May 31 15:45:56 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id PAA13582; Sat, 31 May 1997 15:03:29 -0400 (EDT) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Sat, 31 May 1997 20:02:57 +0100 Date: Sat, 31 May 1997 20:02:46 +0100 (BST) From: A J Turner To: Zhengjian Hu cc: chemistry@www.ccl.net Subject: Re: your mail In-Reply-To: <9412210444.AA25514@IRIS3> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! The last three are availible at www.netlib.org You can use the www interface to search for appropreate code, but check out dgless.f - least squares minpack lapack Cheers Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From smolnar@postbox.acs.ohio-state.edu Sat May 31 17:45:57 1997 Received: from mail3.uts.ohio-state.edu for smolnar@postbox.acs.ohio-state.edu by www.ccl.net (8.8.3/950822.1) id RAA13992; Sat, 31 May 1997 17:40:40 -0400 (EDT) Received: from smolnar.acs.ohio-state.edu (ts1-15.homenet.ohio-state.edu [140.254.112.38]) by mail3.uts.ohio-state.edu (8.8.5/8.8.5) with SMTP id RAA11064 for ; Sat, 31 May 1997 17:40:35 -0400 (EDT) Message-Id: <3.0.2.32.19970531174333.0084ed10@pop.service.ohio-state.edu> X-Sender: smolnar@pop.service.ohio-state.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.2 (32) X-Priority: 1 (Highest) Date: Sat, 31 May 1997 17:43:33 -0400 To: chemistry@www.ccl.net From: "Stephen P. Molnar" Subject: Modecular Drawing Software Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I'm interested in the availability of molecular structure drawing programs on the order of the drawing module in CambridgeSoft's Chem3D. I would like not to have to change from Linux to Win95 only to draw a structre suitable for the generation of GAMESS or MOPAC input files. Thanks in advance. ______________________________________________________________________________ Stephen P. Molnar, Ph. D. Life is a fuzzy set Foundation for Chemistry multivariant and stochastic Technology Consultants 614.486.4076 From gmercier@mail.med.upenn.edu Sat May 31 19:45:59 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id SAA14188; Sat, 31 May 1997 18:54:18 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id SAA01898 for chemistry@www.ccl.net; Sat, 31 May 1997 18:54:20 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705312254.SAA01898@mail.med.upenn.edu> Subject: simple molecule builder? To: chemistry@www.ccl.net Date: Sat, 31 May 1997 18:54:20 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! Is there a simple molecule builder (organometallic preferred) for Linux (preferred), SGI, or Windows NT systems? I now there are many commercial packages, and visualization tools (particularly for pdb files), but I don't need any of the force field stuff, etc. Just a simple idealized geometry like for input into an optimization run. The output would be simple cartesian coordinates. No need to report internal coordinates, although this would be a plus. Ideally the program would be free/shareware and the code would be available for customization. Bye! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843