From chemistry-request@server.ccl.net Fri Dec 8 01:13:54 2000 Received: from akimail.aki.che.tohoku.ac.jp (akigate.aki.che.tohoku.ac.jp [130.34.79.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA11659 for ; Fri, 8 Dec 2000 01:13:52 -0500 Received: by akimail.aki.che.tohoku.ac.jp (3.7W1999050615) id PAA13932; Fri, 8 Dec 2000 15:13:16 +0900 Message-ID: <001701c06079$66236980$0f0210ac@aki.che.tohoku.ac.jp> From: "Luo Yi" To: Subject: ask for Date: Fri, 8 Dec 2000 03:13:28 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear Sir: I think I would ash for your help because of my poor knowledgy on qaumtum chemistry. I have calculated the Ce-Rh models (only two atoms) with Amstrom Density Functional(ADF) method. The result showed that the distance between the two atoms was 0.8 angstrom, which is not reseanable clearly. The triple-zeta basis set was used. Could you give me the reseon or advice? Especialy, I would like to know which DFT method is suitable for calculation of rare earth metal and its compounds. Thanks a lot. Best regards Sincerely yours ========================================= Mr. Yi Luo Lab. of Miyamoto Department of Materials Chemistry Graduate School of Engineering Tohoku University, Aoba-yama 07 Sendai 980-8579, Japan Tel: +81-22-217-7237 Fax: +81-22-217-7235 E-mail: luo@aki.che.tohoku.ac.jp luoyi6@hotmail.com ========================================= From chemistry-request@server.ccl.net Fri Dec 8 10:25:49 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA14874 for ; Fri, 8 Dec 2000 10:25:48 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id HAA13474 for ; Fri, 8 Dec 2000 07:26:21 -0800 (PST) Received: from dial12.msi.com(146.202.9.112) by mailhost.msi.com via smap (V2.0) id xma013463; Fri, 8 Dec 00 07:26:10 -0800 Message-Id: <5.0.0.25.0.20001128154207.00a68d30@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Fri, 08 Dec 2000 05:00:00 -0500 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Cerius2 Workshops in January Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding four workshops involving Cerius2 during the month of January. These workshops will be held in San Diego, CA, and in Research Triangle Park, North Carolina. In San Diego, the workshops will be held at the San Diego Supercomputer Center. On January 9-10, the "Introduction to Cerius2 for Life Sciences Workshop" will be offered. This course provides an overview of molecular modeling techniques for life sciences applications using Cerius2. The workshop will focus on basic skills for use of the interface and will explore various modules in the areas of rational-drug design, structure-based drug design, and combinatorial chemistry. Prior modeling experience is not assumed making this course a great place to learn molecular modeling with Cerius2. On January 11-12, the "Combinatorial Chemistry" workshop will be offered. This workshop is an introduction to library design and analysis in combinatorial techniques using the Cerius2 interface. Attendees should possess knowledge of basic UNIX commands and have a basic understanding of QSAR theory. Familiarity with the Cerius2 environment is required for attendance to this workshop. Both prerequisites can be met by attending the introductory workshop. In Research Triangle Park, NC, at the North Carolina Supercomputing Center, the "Introduction to Cerius2 for Life Sciences Workshop" will be offered again on January 16-17. Also, on January 18-19, the "Small Molecule and Drug Design with Cerius2" workshop will be offered. This workshop is aimed at our customers in the pharmaceutical industry and who are involved in drug design and who would like to make more effective use of modeling in their research. The course will focus on QSAR techniques and methodologies as well as structure-based drug design. Familiarity with the Cerius2 environment is required for attendance to this workshop. Fees for each 2-day course are $1000 commercial, $500 government, and $400 academic. However, register for both courses at one location and receive a 25% discount for the second course. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss 858-799-5555 Chris Arzt 858-799-5340 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 From chemistry-request@server.ccl.net Fri Dec 8 15:38:05 2000 Received: from resstor.ndsu.nodak.edu (resstor.ndsu.NoDak.edu [134.129.111.204]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA16093 for ; Fri, 8 Dec 2000 15:38:05 -0500 Received: from hotmail.com (sud8b.pharm.ndsu.NoDak.edu [134.129.118.52]) by resstor.ndsu.nodak.edu (8.9.3/8.9.3) with ESMTP id OAA11555; Fri, 8 Dec 2000 14:38:05 -0600 Message-ID: <3A314662.32526E96@hotmail.com> Date: Fri, 08 Dec 2000 14:36:50 -0600 From: xin_hu Organization: NDSU X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Grid map Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers: Does someone know how to view the energy grid maps, such as the C.map or the electrostatic potential grid map file from the ATODOCK? I am appreciated your help. xin -- ************************************************* Xin Hu Department of Pharmaceutical Science College of Pharmacy North Dakota State University Fargo, ND 58105 Tel: 701-231-8298 (O) 701-231-4360 (H) Fax: 701-231-7781 E-mail: Xin_Hu@ndsu.nodak.edu xxh0541@hotmail.com *************************************************