From mito@aqua.chem.nagoya-u.ac.jp Mon Oct 2 05:06:46 1995 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.6.10/950822.1) id EAA16807; Mon, 2 Oct 1995 04:54:07 -0400 Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id RAA15857; Mon, 2 Oct 1995 17:45:48 +0900 Date: Mon, 2 Oct 1995 17:45:48 +0900 From: Masakatsu Ito Message-Id: <199510020845.RAA15857@aqua.chem.nagoya-u.ac.jp> To: chemistry@www.ccl.net Subject: E-mail address of Dr. M.A.Robb ? Dear Netters, I would like to send e-mail to Dr. M.A.Robb (Chemistry Department, King's College London). But he probably changed his e-mail address. Can someone tell me his new e-mail address? Masakatsu Ito Department of Structual Molecular Science The Graduate University for Advanced Studies Tel 81(Japan)-52-789-3656 Fax 81(Japan)-52-789-3551 E-mail mito@aqua.chem.nagoya-u.ac.jp From craig@SoftShell.com Mon Oct 2 10:51:51 1995 Received: from uucp-1.csn.net for craig@SoftShell.com by www.ccl.net (8.6.10/950822.1) id KAA22024; Mon, 2 Oct 1995 10:43:34 -0400 Received: from zazu.softshell.com ([204.132.165.27]) by uucp-1.csn.net (8.6.12/8.6.12) with SMTP id IAA11243 for ; Mon, 2 Oct 1995 08:43:31 -0600 Message-ID: Date: 2 Oct 1995 08:43:01 -0700 From: "Craig Shelley" Subject: What are most common 3D for To: "ccl" X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: Time: 8:18 AM OFFICE MEMO What are most common 3D formats? Date: 10/2/95 SoftShell is finishing its 3D structure presentation program. The program includes SymApps (automatic point group determination and display - Computers Chem Vol 18, pp371-376, 1994), perspective display, and molecular mechanics. Please send e-mail responses to Craig Shelley (craigs@softshell.com) answering these questions (don't post to CCL)? 1. What 3-D file formats do you use? 2. It will be priced much lower than Chem3D but not free like RasMol. What price is fair and reasonable for a commercial 3-D product? 3. Would you like to be a beta tester? 4. Would a free program that created 3-D structures in a GIF format, similar to our ChemWeb for 2-D structures, be valuable for the Internet chemistry community? From owner-chemistry@ccl.net Mon Oct 2 13:21:52 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA25326; Mon, 2 Oct 1995 13:09:14 -0400 Received: from tigger.jvnc.net for ehccgate.umc!vijayakumar~sundararajan@sandoz.com by bedrock.ccl.net (8.6.10/950822.1) id NAA21915; Mon, 2 Oct 1995 13:09:11 -0400 Received: from sndzeh.UUCP by tigger.jvnc.net with UUCP id AA27670 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Mon, 2 Oct 1995 13:09:10 -0400 Received: from umc by sndzeh via MR/HANNET with conversational-MRIF; Mon, 02 Oct 95 12:18:25 -0400 Posted: Mon, 02 Oct 95 11:12:01 -0400 Date: Mon, 02 Oct 95 11:12:01 -0400 Sender: ehccgate.umc!vijayakumar~sundararajan@sandoz.com From: vijayakumar.sundararajan@ehccgate.sandoz.com Author: vijayakumar~sundararajan@HANNET.umc Message-Id: <05202120015991/979313@HANNET> To: chemistry@ccl.net Subject: Molecular Diversity Dear CCLers: I am interested in learning about any (both public domain and commercially available) programs and/or software available relating to a study of molecular similarity and/or diversity in the context of drug design and, more specifically to combinatorial chemistry? Please direct all responses to me and I will summarize for the net if there is sufficient interest. Many thanks is advance, Vijay Sandoz Research Institute 59 Route 10 E. Hanover, NJ 07936. Phone: (201) 503-8174 vijay@sandoz.com From owner-chemistry@ccl.net Mon Oct 2 13:36:53 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA25642; Mon, 2 Oct 1995 13:34:24 -0400 Received: from cix.cict.fr for bonvoisi@cemes.cemes.fr by bedrock.ccl.net (8.6.10/950822.1) id NAA22138; Mon, 2 Oct 1995 13:34:11 -0400 Received: from cemes.cemes.fr by cix.cict.fr; Mon, 2 Oct 95 18:33:53 +0100 Received: by cemes.cemes.fr; Mon, 2 Oct 95 18:33:32 EST From: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques) Message-Id: <9510021733.AA27810@cemes.cemes.fr> Subject: CPK + postscript output To: chemistry@ccl.net (CCL Computational Chemistry) Date: Mon, 2 Oct 1995 18:33:30 +0100 (GMT+0100) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 585 Dear netters, I am looking for free and ftpable program whish is able to draw CPK molecules and, above all give nice postscript output file suitable for publication. Thank you -- +----------------------------------------------------------------+ | Jacques BONVOISIN | | CNRS/CEMES-LOE Tel : +33 62 25 78 52 | | 29 , rue Jeanne Marvig Fax : +33 62 25 79 99 | | F-31055 Toulouse Cedex Email: bonvoisi@cemes.fr | +----------------------------------------------------------------+ From rbosque@kripto.qui.ub.es Mon Oct 2 13:51:52 1995 Received: from morgana.ird.ub.es for rbosque@kripto.qui.ub.es by www.ccl.net (8.6.10/950822.1) id NAA25932; Mon, 2 Oct 1995 13:46:00 -0400 Received: from kripto.qui.ub.es by morgana.ird.ub.es with SMTP (16.7/16.2) id AA28605; Mon, 2 Oct 95 18:40:34 +0100 Received: by kripto.qui.ub.es (931110.SGI/930416.SGI) for @merlin.ub.es:chemistry@www.ccl.net id AA24028; Mon, 2 Oct 95 19:41:12 -0700 From: rbosque@kripto.qui.ub.es (Ramon Bosque) Message-Id: <9510030241.AA24028@kripto.qui.ub.es> Subject: Information about ps-gvb To: chemistry@www.ccl.net Date: Mon, 2 Oct 1995 19:41:12 -0700 (PDT) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 466 Hello, I would like to receive some information about the use of the package ps-gvb : - Is it possible to use standard basis sets? - Has anybody compared the performance of this package against standard ones (such as Gaussian 92) in calculations of systems containing transition metal atoms (both in CPU time and in number of cycles). If there is interest, I will sumarize the answers to the list. Thank you in advance Ramon Bosque