From chemistry-request@server.ccl.net Sun Sep 24 01:57:05 2000 Received: from www0v.netaddress.usa.net (www0v.netaddress.usa.net [204.68.24.51]) by server.ccl.net (8.8.7/8.8.7) with SMTP id BAA22810 for ; Sun, 24 Sep 2000 01:57:04 -0400 Received: (qmail 8705 invoked by uid 60001); 24 Sep 2000 05:56:57 -0000 Message-ID: <20000924055657.8704.qmail@www0v.netaddress.usa.net> Received: from 204.68.24.51 by www0v for [207.168.4.161] via web-mailer(34WB1.4.03) on Sun Sep 24 05:56:57 GMT 2000 Date: 23 Sep 00 22:56:57 PDT From: David Segrist To: chemistry@ccl.net Subject: Conjugate Gradient Novice Needs Help X-Mailer: USANET web-mailer (34WB1.4.03) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id BAA22811 Dear Listers, I'm giving myself a crash course in Distance Geometry, which I recently realized is also going to require a crash course in conjugate gradient minimization. Jonathan Shewchuk's excellent introduction to CG has been a great help. However, I'm still trying to understanding how to apply the method to moving atom positions. Can anyone point me to books, journal articles, web sites, or other sources of information on CG as it applies to molecular modeling? Something where the author works through an example or two would be of great help to me. Thank you in advance, David Segrist dgsmolecules@netscape.net ____________________________________________________________________ Get your own FREE, personal Netscape WebMail account today at http://home.netscape.com/webmail From chemistry-request@server.ccl.net Sun Sep 24 20:07:28 2000 Received: from stout.hampshire.edu (stout.hampshire.edu [192.33.12.80]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA27802 for ; Sun, 24 Sep 2000 20:07:27 -0400 Received: from [172.20.108.29] ([172.20.108.29]) by stout.hampshire.edu (8.9.3+Sun/8.9.1) with ESMTP id UAA13314 for ; Sun, 24 Sep 2000 20:01:19 -0400 (EDT) User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.02.2022 Date: Sun, 24 Sep 2000 20:08:50 -0400 Subject: freely available 2D to 3D conversion program From: Trevor Kramer To: CCL Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Hello, Are there any freely available programs to convert SMILES strings to 3D coordinates? Thank you. Trevor Kramer tkramer@hampshire.edu -- See http://www.trevorkramer.com/~trevor/pgp_key.htm for PGP Public key