From chemistry-request@ccl.net Tue Oct 12 03:37:24 2004 Received: from hotmail.com (bay15-f17.bay15.hotmail.com [65.54.185.17]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9C8bNEm022771 for ; Tue, 12 Oct 2004 03:37:23 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 12 Oct 2004 01:49:01 -0700 Received: from 202.98.16.23 by by15fd.bay15.hotmail.msn.com with HTTP; Tue, 12 Oct 2004 08:48:48 GMT X-Originating-IP: [202.98.16.23] X-Originating-Email: [zhijw|at|hotmail.com] X-Sender: zhijw|at|hotmail.com From: "Zhijian Wu" To: chemistry|at|ccl.net Subject: castep question Date: Tue, 12 Oct 2004 04:48:48 -0400 Mime-Version: 1.0 Content-Type: text/html Message-ID: X-OriginalArrivalTime: 12 Oct 2004 08:49:01.0447 (UTC) FILETIME=[520D3170:01C4B038] X-Spam-Status: No, hits=4.3 required=7.5 tests=FVGT_m_MULTI_ODD2,HTML_30_40, HTML_MESSAGE,MIME_HTML_NO_CHARSET,MIME_HTML_ONLY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net
Dear cclers,
 
I am a new user of CASTEP code. When I am trying to explain our calculation on spin polarization systems, I found it is difficult to understand the following items:
 
1. 2*Integrated spin density, for instance, a value 8.0 for Sr2FeMoO6 system
2. 2*Integrated |spin density|, for instance, a value 9.7 for Sr2FeMoO6 system
3. the spin value on atomic populations, for instance, spin population is 1.89 (hbar) for Fe in Sr2FeMoO6. I guess the value 1.89 is the spin moment for Fe atom, is that true? what does the unit "hbar" mean? how it is related to Bohr magneton?
 
Thank you very much for your time and explaination.
 
Regards,
 
Sincerely,
--
Z. J. Wu
--------------------------------
Dr. Zhijian WU
Key Laboratory of Rare Earth Chemistry and Physics
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022
PR China
Tel: +86-431-5262801
FaX: +86-431-5698041
Email: zjwu|at|ciac.jl.cn, zhijw|at|hotmail.co

Find the music you love on MSN Music. Start downloading now! From chemistry-request@ccl.net Tue Oct 12 11:33:37 2004 Received: from www.eyesopen.com (eyesopen.com [208.41.78.163]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9CGXZBH011816 for ; Tue, 12 Oct 2004 11:33:36 -0500 Received: from eyesopen.com (208-41-78-162.client.dsl.net [208.41.78.162]) (authenticated) by www.eyesopen.com (8.11.6/8.11.6) with ESMTP id i9CFpb701501 for ; Tue, 12 Oct 2004 09:51:37 -0600 Message-ID: <416C0A13.50806[at]eyesopen.com> Date: Tue, 12 Oct 2004 10:45:07 -0600 From: George Vacek Organization: OpenEye Scientific Software User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry[at]ccl.net Subject: OMEGA 1.8 released - systematic high-throughput conformer generation Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.8 required=7.5 tests=MY_DSL autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net OpenEye is pleased to announce the release of OMEGA 1.8. OMEGA generates multi-conformer structure databases with unprecedented speed and reliability, making it the most suitable tool for use with the large chemical libraries required for computer-aided drug design. OMEGA can conformationally expand drug-like molecules in fractions of a second, yielding a throughput of hundreds of thousands of compounds per processor per day; distributed processing via PVM expands even the largest libraries in reasonable time frames. Despite its incredible speed, OMEGA is very good at generating conformational ensembles that include the bioactive conformer. Studies have shown that OMEGA is more reliable in reproducing crystal structures than programs that take orders of magnitude more time, and the latest release is better yet. OMEGA 1.8 includes several important new features. When given 1D or 2D input, OMEGA now uses distance bounds followed by MMFF refinement to get better starting structures. Ring templates have been greatly improved, so that OMEGA yields better ensembles of structures. Refinement of the output structures with MMFF and solvation effects is also now possible. Finally, OMEGA has been rewritten to use OEChem for file I/O and molecular data processing, so OMEGA robustly reads and writes specification-compliant SMILES, SDF, MOL, MOL2, PDB, FASTA, MacroModel, XYZ and OEBinary file formats. The OEBinary format has a very compact representation particularly suitable for multi-conformer databases. For further information, please visit www.eyesopen.com or contact business[at]eyesopen.com. Regards, George Vacek VP, Business Development OpenEye Scientific Software From chemistry-request@ccl.net Tue Oct 12 17:55:39 2004 Received: from mxout6.cac.washington.edu (mxout6.cac.washington.edu [140.142.33.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9CMtXBN017644 for ; Tue, 12 Oct 2004 17:55:33 -0500 Received: from hymn07.u.washington.edu (hymn07.u.washington.edu [140.142.8.53]) by mxout6.cac.washington.edu (8.13.1+UW04.08/8.13.1+UW04.08) with ESMTP id i9CN7FsH009228 for ; Tue, 12 Oct 2004 16:07:15 -0700 Received: from localhost (localhost [127.0.0.1]) by hymn07.u.washington.edu (8.13.1+UW04.08/8.13.1+UW04.08) with ESMTP id i9CN7Fdj023550 for ; Tue, 12 Oct 2004 16:07:15 -0700 Received: from [140.142.12.169] by hymn07.u.washington.edu via HTTP; Tue, 12 Oct 2004 16:07:15 PDT Date: Tue, 12 Oct 2004 16:07:15 -0700 (PDT) From: liaoyi~at~u.washington.edu To: CHEMISTRY~at~ccl.net Subject: solvated supramolecule Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1; format=flowed X-Spam-Status: No, hits=2.2 required=7.5 tests=DEAR_SOMETHING,NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Sirs: I am calculating a supramolecule with three aromatic fragments. When I optimized the geometry, the three parts always collapes together which is apparently not the conformation is solution. I need the solution conformation so that I can calculate its properties and comparing with the experimental data that were measured in solution. Could anybody tell me some approaches to do this? Thanks. Yi From chemistry-request@ccl.net Tue Oct 12 12:24:02 2004 Received: from chla.usc.edu (chl179129.usc.edu [128.125.179.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9CHO1BH030004 for ; Tue, 12 Oct 2004 12:24:01 -0500 Received: from 10.3.1.165 by chla.usc.edu with ESMTP (CHLA SMTP Relay ( MMS v5.6.0)); Tue, 12 Oct 2004 10:35:28 -0700 X-Server-Uuid: 3F66CE27-8E7A-45D4-9872-50BC1A7F95DE Received: by ntsmtp01.chla.usc.edu with Internet Mail Service ( 5.5.2653.19) id <4FRQ2PXM>; Tue, 12 Oct 2004 10:35:28 -0700 Message-ID: <73564B8DE398D61180500008C75D7E4908A5F343@NTMAIL03> From: "Pandey, Jaya" To: "'chemistry|at|ccl.net'" Subject: NCI diversity set Date: Tue, 12 Oct 2004 10:35:22 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 6D72CA6A1VS985238-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi All, Please suggest me a way to match the original NCI compounds # ranging from 1-1990 to the NCI NSC #s or the plate maps. Please reply, Thanks jaya