From chemistry-request@server.ccl.net Mon Dec 27 22:59:34 1999 Received: from daisy.imc.cas.cz (daisy.imc.cas.cz [147.231.112.129]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA25030 for ; Mon, 27 Dec 1999 22:59:33 -0500 Received: from localhost (saturka@localhost) by daisy.imc.cas.cz (8.9.3/8.9.3) with SMTP id DAA46350; Tue, 28 Dec 1999 03:53:14 +0100 (CET) Date: Tue, 28 Dec 1999 03:53:14 +0100 (CET) From: Martin Saturka To: Fdo Danilo Gonzalez Nilo cc: chemistry@ccl.net Subject: Re: CCL:force field assignement: TINKER In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 17 Dec 1999, Fdo Danilo Gonzalez Nilo wrote: > > Hi all! > > I am looking for a program or function for assigning the atom type > within the .xyz(tinker) file from mm3.prm or another force field of > TINKER ( organic molecules) > the PDBXYZ program leaves the atom type as zero. > you can use babel, it can add hydrogens too. it will produce file in mm3 format, so you must transform it into tinker's xyz format. i recommend that you check assigned numbers. martin saturka From chemistry-request@server.ccl.net Mon Dec 27 23:58:48 1999 Received: from hkusu0.hku.hk (hkusu0.hku.hk [147.8.2.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA25252 for ; Mon, 27 Dec 1999 23:58:47 -0500 Received: from graduate.hku.hk ([147.8.148.96]) by hkusu0.hku.hk (8.9.3/8.9.1) with ESMTP id LAA19410 for ; Tue, 28 Dec 1999 11:53:08 +0800 (HKT) Message-ID: <38683930.CD588E0F@graduate.hku.hk> Date: Tue, 28 Dec 1999 12:14:40 +0800 From: Keung Lau X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: **** Fatal Problem: The largest alpha MO coeffient is 0.12116834D+04 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear netters, When I used g94 to perform a mp2 optimization on the molecule: 1,3-buta-diyne. I got the error message shown in the title. Similarly, when I performed a CIS calculation on the same molecule, a similar error result. Any help and advice will be highly appreciated. Thanks in advance. Best Regards, From chemistry-request@server.ccl.net Tue Dec 28 03:16:40 1999 Received: from 21cn.com ([202.104.32.241]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA26089 for ; Tue, 28 Dec 1999 03:16:35 -0500 Received: from 21cn.com([10.1.0.102]) by 21cn.com(JetMail 2.3.2.1) with SMTP id /aimcque/jmail.rcv/7/jm63868bada; Tue, 28 Dec 1999 07:10:30 -0000 Received: from beowulf.gsfc.nasa.gov([128.183.38.90]) by 21cn.com(JetMail 2.3.2.1) with SMTP id /aimcque/jmail.rcv/4/jm38385b7171; Sat, 18 Dec 1999 11:11:08 -0000 Received: (from majordomo@localhost) by beowulf.gsfc.nasa.gov (8.8.7/8.8.7) id QAA25495; Fri, 17 Dec 1999 16:47:25 -0500 Received: from lrz.uni-muenchen.de (lsajca1-ar3-012-122.biz.dsl.gtei.net [4.3.12.122]) by beowulf.gsfc.nasa.gov (8.8.7/8.8.7) with ESMTP id QAA25491 for ; Fri, 17 Dec 1999 16:47:23 -0500 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id OAA06690 for ; Fri, 17 Dec 1999 14:43:12 -0800 X-Original-Sender: H.J.J.VanDam@dl.ac.uk Message-Id: <38xxx5A115E.91AD803A@dl.ac.uk> Organization: CCLRC Daresbury Laboratory X-Mailer: Mozilla 4.05 [en] (X11; I; OSF1 V4.0 alpha) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit From: To: chemistry@ccl.net Subject: CCL:Workshop on advanced Data Storage / Management Techniques for HPC Date: Fri, 17 Dec 1999 10:33:02 +0000 Sender: owner-beowulf@beowulf.org Precedence: bulk From: Huub van Dam Workshop on advanced Data Storage / Management Techniques for HPC Invitation and Call for Papers 23rd - 25th February 2000 Workshop on Advanced Data Storage / Management Techniques for HPC Daresbury Laboratory, Warrington, UK There is a growing awareness that it is not enough to provide leading edge computational facilities on their own. Many of today's modelling codes produce large amounts of data, which have to be handled appropriately. Keeping records, archiving, preserving and exploring results, granting access to and disseminating new findings, as well as providing back-up capacities are major tasks and without adequate data archival and exploration, research data may well be lost. The rapidly increasing amount of stored data provides new challenges for the existing computing and data centres, as new techniques have to be developed to capture, store, manage and explore this data efficiently. The Computational Science and Engineering Department (CSE) at CLRC - Daresbury Laboratory and the data storage and data management group and the data inter-operability group of the European DIRECT project are jointly organizing a workshop on advanced data storage and data management techniques for high performance computing users. The aim of the workshop is to provide a forum for vendors, data and computing centres, developers and users to discuss available solutions, new technological developments and user requirements, during this 3 day workshop. Topics to be discussed are: High Performance Storage Systems Data Management Tools High Performance I/O on Supercomputers Data Mining Data Processing and Visualisation Data formats and Data interoperability The workshop will also provide an forum to discuss future data storage/management requirements of various scientific disciplines. We would like to invite contributions from the areas of: Environmental Science, Quantum Chromodynamics, Materials Chemistry, Computational Chemistry, Biology, Engineering, Astrophysics, Particle Physics, Medical and Social Sciences. Please pass this message on to other interested groups. For more information see URL: http://www.dl.ac.uk/TCSC/datamanagement/conf2.html Kerstin Kleese (CLRC,UK) Michael Lautenschlager (DKRZ,D) Micheal King (Univ. of Essex, UK) -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net ------------------------------------------------------------------- To unsubscribe send a message body containing "unsubscribe" to beowulf-request@beowulf.org