From chemistry-request@server.ccl.net Mon Dec 27 03:54:20 1999 Received: from sc2a.unige.ch (sc2a.unige.ch [129.194.48.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA19873 for ; Mon, 27 Dec 1999 03:54:19 -0500 Received: from pcdavid ([129.194.49.167]) by sc2a.unige.ch (PMDF V5.2-32 #37940) with SMTP id <01JJZNUZH254002ABI@sc2a.unige.ch> for CHEMISTRY@ccl.net; Mon, 27 Dec 1999 08:48:01 MET-DST Date: Mon, 27 Dec 1999 08:47:44 +0100 From: David De Vito Subject: Normal modes with ADF99 To: CHEMISTRY@ccl.net Message-id: <000d01bf503e$ac1c6640$a731c281@unige.ch> Organization: Quantum Chemical Labs MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 X-Mailer: Microsoft Outlook Express 5.00.2314.1300 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-priority: Normal Good Morning and best wishes to all the Scientist Community ! I have some problems with frequencies calculations with ADF 99. I obtain a lot of imaginary modes even if the structure seems to be optimized (I have already successfully performed the jobs at HF level). Could someone help me, giving some advices about displacements to use (cartesian vs z-mat), symmetry or numerical precision ? The second question is is there any programm that allows me to visualize the normal modes ? We are using the Cerius 2 package, but the new TAPE21 files aren't compatible with our version of Cerius 2. Thank you very much for the preciously help ! Best regards, D. De Vito from Geneva, Switzerland. **************************************************************** D. De Vito Department of Physical Chemistry Group of Prof. Weber (Computational Chemistry) University of Geneva Office 106 - Sciences II 30, Quai Ernest-Ansermet 1211 Geneva 4 / Switzerland +4122 / 702.65.35 (Office) +4122 / 328.92.16 (Home) +4176 / 532.47.40 (Mobile) http://lcta.unige.ch/~devito (Personal Page) http://www.unige.ch/sciences/chimie (Web Master) **************************************************************** From chemistry-request@server.ccl.net Mon Dec 27 17:08:41 1999 Received: from zikzak.beaverton.oxmol.com (zikzak.beaverton.oxmol.com [134.172.32.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA23811 for ; Mon, 27 Dec 1999 17:08:40 -0500 Received: from sulfur (dhcp13.baltimore.oxmol.com [134.172.65.13]) by zikzak.beaverton.oxmol.com (8.9.1/8.9.1) with ESMTP id NAA19813 for ; Mon, 27 Dec 1999 13:02:13 -0800 Message-Id: <4.2.0.58.19991227160147.00a5f8c0@zikzak.beaverton.oxmol.com> Date: Mon, 27 Dec 1999 16:04:27 -0500 To: chemistry@ccl.net From: Doug Smith Subject: modeling absorption Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed I am curious to find out what commercial or other software is available for modeling absorption of a drug, drug-like molecule, or other chemical species. Please email all responses to me and I will collate and redistribute for the list. Sincerely, Doug Smith Dr. Douglas A. Smith, Ph.D. tel. 410-527-4500 Business Development Manager fax 410-527-4599 Toxicology Products and Services email dsmith@oxmol.com Oxford Molecular Group web www.oxmol.com 11350 McCormick Road Executive Plaza III Suite 1100 Hunt Valley, MD 21031