From chemistry-request@server.ccl.net Mon Apr 16 10:48:39 2001 Received: from sas.asc.hpc.mil ([129.48.244.126]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3GEmcC12741 for ; Mon, 16 Apr 2001 10:48:38 -0400 Received: from asc.hpc.mil (spt06.asc.hpc.mil [129.48.244.149]) by sas.asc.hpc.mil (8.11.1/8.11.1) with ESMTP id f3GEmaE1247697 for ; Mon, 16 Apr 2001 10:48:36 -0400 (EDT) Sender: duanx@asc.hpc.mil Message-ID: <3ADB0640.1B158681@asc.hpc.mil> Date: Mon, 16 Apr 2001 10:48:33 -0400 From: XIAOFENG FRANK DUAN Organization: CSC X-Mailer: Mozilla 4.76 [en] (X11; U; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: cell optimization with CASTEP Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, all! I am new to use CASTEP. I'd like to scan a potential surface relative to the two cell parameters ( a and b) for a 1-D system (along the c axis). I have already known where the minumum would be. However, when I use CASTEP to optimize the a, b parameters (with zero external stress) starting from values of a and b far from the minimum, the optimization will converge to a point very near to the starting point. For example, I know that at a=b=12A the total E is lowest, but if I start optimization with a=b=11A, then I will get a result ended at a=b=11.1A or 11.2 A. Hopefully I can get some tips from you on this kind of calculations. Thanks! Frank From chemistry-request@server.ccl.net Mon Apr 16 13:44:36 2001 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3GHiZC13618 for ; Mon, 16 Apr 2001 13:44:36 -0400 Received: from oemcomputer (PPP405.fukuoka-ip.dti.ne.jp [211.132.93.155]) by smtp1.dti.ne.jp (8.9.3/3.7W) with SMTP id CAA24111 for ; Tue, 17 Apr 2001 02:44:33 +0900 (JST) Message-ID: <001701c0c69c$2e012a40$9b5d84d3@oemcomputer> From: "T.Tsuru" To: "CCL, Posting" Subject: Where is the DeFT Web site ? Date: Tue, 17 Apr 2001 02:39:24 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-2022-jp" 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 Hi, all ! I'm looking for "present " DeFT Web site. The URL which I know is " http://www.chem.uottawa.ca/DeFT.html ." When I try to access the URL, I always fail it (the link is dead). Does anyone know "present " URL ? Thanx. ----------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp From chemistry-request@server.ccl.net Mon Apr 16 13:44:10 2001 Received: from ns02.sbphrd.com (firewall-user@[208.198.64.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3GHi9C13604 for ; Mon, 16 Apr 2001 13:44:10 -0400 Received: by ns02.sbphrd.com; id NAA03917; Mon, 16 Apr 2001 13:43:42 -0400 (EDT) From: Received: from unknown(139.136.64.5) by ns02.sbphrd.com via smap (V5.0) id xma003786; Mon, 16 Apr 01 13:43:20 -0400 Received: from uksmtp01.ha.uk.sbphrd.com (uksmtp01.ha.uk.sbphrd.com [139.136.216.185]) by phinet.sbphrd.com (8.9.1b+Sun/8.9.1) with ESMTP id NAA21897; Mon, 16 Apr 2001 13:43:37 -0400 (EDT) Subject: Second Call for Participation: Objects in Bio- & Chem-Informatics 2001, Boston (USA), July 9-10 To: bionews@net.bio.net, corba-announce@alpha1.ebi.ac.uk, xml-dev@alpha1.ebi.ac.uk, microarray@alpha1.ebi.ac.uk, developers@alpha1.ebi.ac.uk, bioperl-announce-l@bioperl.org, biocorba-announce-l@biocorba.org, biojava-l@biojava.org, bioxml-announce-l@bioxml.org, biopython-announce-l@biopython.org, chemweb@ic.ac.uk, bioinformatics@sdsc.edu, lifesciences@omg.org, chemistry@ccl.net Date: Mon, 16 Apr 2001 13:42:28 -0400 Message-ID: X-MIMETrack: Serialize by Router on UKSMTP01/SERVERS/PHRD/SB_PLC(Release 5.0.5 |September 22, 2000) at 16/04/2001 18:43:17 MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii We apologize to those who receive multiple copies of this email. Please distribute this call to all interested parties. Please note that abstracts are due in three (3) weeks. ============================================ Objects in Bio- & Chem-Informatics 2001 Call for Participation IMPORTANT DATES: Deadline for abstract submission: May 7, 2001 Author notification: May 22, 2001 Deadline for revised abstract submission: June 15, 2001 Objects In Bio- & Chem-Informatics 2001 (OiBC-2001), hosted by the OMG Life Science Research Domain Task Force (LSR DTF) will be held at the Sheraton Ferncroft Hotel, Danvers, Massachusetts, USA on July 9 and 10, 2001. This two-day conference will focus on the role of object-oriented technology, reusable software components, design patterns, and distributed computing in life sciences research. The overall theme of the conference is sharing best practices for implementing object-based systems for bio- and chem-informatics. Conference scope includes object modeling and implementation, independent of platform or language. The OiBC Program Committee is currently seeking papers and posters reporting original research and development of object-oriented software and systems, the role of object-oriented technology, reusable software components, design patterns, and distributed computing in life sciences research. Typical but not exclusive topics of interest include: * Bioinformatics and Genomics * Cheminformatics * Combinatorial libraries and drug design * Computational chemistry * Functional genomics * Information and data management for high-throughput experimental biology * Macromolecular structure * Molecular sequence analysis * Pharmacogenomics * Proteomics * Object-Oriented Modeling, Design, and Ontologies for these disciplines * Efficient object and data stores for any of the disciplines listed above * Advantages and return on investment of object-oriented technologies * Development and application of open standards for information representation and software interoperability Demonstrations of interoperability in systems using components from two or more sources are particularly encouraged, either as posters or as platform talks. Authors should submit their extended (up to 5 pages) abstracts electronically to: oibc-abstracts@omg.org Questions regarding submissions may also be sent to this address. In your covering email, please clearly state the name, email address, and phone number of the corresponding author; the presentation title; and your preference for presentation (platform talk, poster, or demonstration). Abstracts must be received by May 7, 2001, 23:59 local time. This is a firm deadline. For more information about the Call for Participation and how to submit a presentation or poster proposal see the OiBC web site at http://www.omg.org/lsr/oibc/.