From chemistry-request@www.ccl.net Thu Mar 18 09:50:30 1999 Received: from out2.ibm.net (out2.ibm.net [165.87.194.229]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA11164 Thu, 18 Mar 1999 09:50:29 -0500 (EST) From: jmmckel@ibm.net Received: from puccini ([32.100.232.46]) by out2.ibm.net (8.8.5/8.6.9) with SMTP id OAA76708 for ; Thu, 18 Mar 1999 14:49:45 GMT Message-ID: <36F0CC3F.7807@ibm.net> Date: Thu, 18 Mar 1999 09:49:51 +0000 Reply-To: jmmckel@ibm.net X-Mailer: Mozilla 3.04 (WinNT; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: DFT and Excited States Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello! If I have the name correct, Stephan Grimes in Germany has done some beautiful work on excited states using DFT. Sorry, I do not have any references. John McKelvey From chemistry-request@www.ccl.net Thu Mar 18 10:37:48 1999 Received: from mail.finchcms.edu (mail.finchcms.edu [209.186.159.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA11453 Thu, 18 Mar 1999 10:37:43 -0500 (EST) Received: from [209.186.155.119] by mail.finchcms.edu (Sun Internet Mail Server sims.3.5.1998.08.08.00.06) with ESMTP id <0F8S00H0TRBCBJ@mail.finchcms.edu> for CHEMISTRY@www.ccl.net; Thu, 18 Mar 1999 09:35:37 -0600 (CST) Date: Thu, 18 Mar 1999 09:38:55 -0600 From: "Dr. Eric Walters" Subject: Question about literature retrieval... X-Sender: walterse@mail.finchcms.edu To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Hi CCLers, What is the current state of the art in chemistry literature searching & retrieval? I am located at a medical school with an excellent medical journal collection, but our chemistry journals are almost nonexistent. For biochemical/biomedical literature, I can use Medline for free & find many of the journals in-house. When I need chemistry literature I have to either order it through our library (takes 2-3 weeks & is expensive) or drive down to Northwestern Univ (takes a half a day to go down, use the library, & drive back). We don't even have Chem Abstracts in-house. Many journals are not on-line yet. What is the best on-line option for literature searching? What is the fastest way to get copies of papers you need? What is the most cost-effective way? Thanks for your suggestions--I will summarize in a week or so. Best regards, Eric * D. Eric Walters, Ph.D., Associate Professor, Biochemistry & Molecular Biology * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 847-578-8613;fax 847-578-3240; email: walterse@finchcms.edu * "A man would do nothing if he waited until he could do it so well that * no one would find fault with what he had done." --Cardinal Newman * * * visit my web page! http://www.finchcms.edu/biochem/walters.html * * * From chemistry-request@www.ccl.net Thu Mar 18 11:22:06 1999 Received: from smtp3.fas.harvard.edu (root@smtp3.fas.harvard.edu [140.247.30.83]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA11989; Thu, 18 Mar 1999 11:22:06 -0500 (EST) Received: from login6.fas.harvard.edu (IDENT:daizadeh@login6.fas.harvard.edu [140.247.30.76]) by smtp3.fas.harvard.edu with ESMTP id LAA29028 Received: by login6.fas.harvard.edu with ESMTP id LAA06996 Date: Thu, 18 Mar 1999 11:21:59 -0500 (EST) From: Iraj Daizadeh To: bio-info@net.bio.net, chemistry@www.ccl.net, chemistry-request@www.ccl.net Subject: Amino Acid Chirality Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Two-level systems are interesting systems. Examples include electron transfer (fundamental in photosynthesis and mitochondrial respiration), ammonia inversion problem, laser/maser, tautomerism in benzene, and so on... One interesting system of evolutionary importance must be the inversion of configuration of amino acid handedness. Why? Well it seems to me that if a configuration inversion occurs on the time scales of million of years, then tRNA must adapt to this in some way. How? I dont know. Further, certain affects on the central dogma can be tested by measuring time scales of the inversion processes in certain ancient amino acids... Any thoughts? Iraj. Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu From chemistry-request@www.ccl.net Thu Mar 18 11:24:00 1999 Received: from IBM.rhrz.uni-bonn.de (ibm.rhrz.uni-bonn.de [131.220.236.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA12043 Thu, 18 Mar 1999 11:23:30 -0500 (EST) Received: from rs3b.thch.uni-bonn.de (131.220.88.94,1566) by IBM.rhrz.uni-bonn.de (IBM/VM SMTP V2R2) with TCP; Thu, 18 Mar 99 17:23:07 MEZ Received: by rs3b.thch.uni-bonn.de (AIX 4.1/UCB 5.64/4.03) id AA23154; Thu, 18 Mar 1999 17:22:42 +0100 Date: Thu, 18 Mar 1999 17:22:42 +0100 From: nieder@rs3b.thch.uni-bonn.de (Christoph Niederalt) Message-Id: <9903181622.AA23154@rs3b.thch.uni-bonn.de> To: chemistry@www.ccl.net Subject: DFT and Excited States > If I have the name correct, Stephan Grimes in Germany has done some > beautiful work on excited states using DFT. Sorry, I do not have any > references. > > John McKelvey you can look at: Stefan Grimme, Chem. Phys. Lett. 259, 128-137 (1996) All the best, Christoph Niederalt From chemistry-request@www.ccl.net Tue Mar 16 01:33:10 1999 Received: from dfw-ix14.ix.netcom.com (dfw-ix14.ix.netcom.com [206.214.98.14]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA18651 Tue, 16 Mar 1999 01:33:09 -0500 (EST) Received: (from smap@localhost) by dfw-ix14.ix.netcom.com (8.8.4/8.8.4) id AAA03252; Tue, 16 Mar 1999 00:32:38 -0600 (CST) Received: from prt-or4-61.ix.netcom.com(207.220.33.125) by dfw-ix14.ix.netcom.com via smap (V1.3) id rma003188; Tue Mar 16 00:32:10 1999 Message-Id: <3.0.6.32.19990315223112.007f0d90@popd.ix.netcom.com> X-Sender: gallaghe@popd.ix.netcom.com X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Mon, 15 Mar 1999 22:31:12 -0800 To: chemistry@www.ccl.net From: David Gallagher Subject: WinMOPAC Free 2.1 Upgrade & Discount Offer Cc: dgallagher@fujitsu.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Fujitsu is pleased to announce that the current WinMOPAC v2.0 promotional price will be extended until March 31st, and all customers will be eligible for a free upgrade to the new 2.0.1 release in April. WinMOPAC 2.0 includes: * user-friendly Windows graphical interface * MOPAC 97 with d-orbitals (MNDO-d) and Solvation model (COSMO) * CD for Windows 95, 98, NT and user manual, and MOPAC 97 source code * Promotional price $800, & $400 for academics until 31 March 1999 (list price = $995, & $495 for academics from 1 April 1999) * Free upgrade to version 2.1 (available April '99) WinMOPAC calculates numerous physical and chemical properties such as spectra, dipole moments, thermodynamics, and kinetics, etc., enabling the chemist to prescreen hundreds of candidates faster than synthesizing just one, so saving valuable laboratory time. 3D visualization of electronic structure and chemical properties makes WinMOPAC one of the most powerful teaching tools available. The student can now interactively explore reaction mechanisms and study the relationships between chemical properties and structure on a PC. WinMOPAC is based on MOPAC and it is fully supported by Fujitsu Limited on Windows NT/95/98. MOPAC, now with over 50,000 licensed copies worldwide, has been developed during the past 15 years by Dr. J. J. P. Stewart. Demo version available at http://www.winmopac.com/ or contact USA: Fujitsu FSBA, Tel: 877-240-3557 (Toll Free), Email: winmopac@fsba.com EUROPE: Fujitsu FQS Poland, Tel: +48-12-429-4345, Email: info@fqspl.com.pl ASIA: Fujitsu FQS, Tel: +81-92-852-3131, Email: ccs@fqs.fujitsu.co.jp ==================================================================== David A. Gallagher, C. Chem. email: dgallagher@fujitsu.com From chemistry-request@www.ccl.net Tue Mar 16 02:40:54 1999 Received: from ns.dsm.nl (ns.dsm.nl [163.175.153.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA19252 Tue, 16 Mar 1999 02:40:53 -0500 (EST) From: Steven.Creve@dsm-group.com Received: from dsm-fw1. (dsm-fw1.dsm.nl [163.175.153.254]) by ns.dsm.nl (8.8.6/MQT) with SMTP id IAA12888 for ; Tue, 16 Mar 1999 08:48:23 +0100 (MET) Received: from localhost (root@localhost) by dsm-om1.dsm.nl (8.8.6/MQT) with SMTP id CAA27566 for CHEMISTRY@www.ccl.net;Tue, 16 Mar 1999 02:38:35 -0500 ("EST) X-OpenMail-Hops: 5 Date: Tue, 16 Mar 1999 08:41:01 +0100 X-OpenMail-Transport-Id: <043DE36EE0B0D00D/NL/400net/DSM/36EE0A57.10DD.07CB.000> Message-Id: <"36EE0A57.10DD.07CB.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> Subject: CCL:F77 on SGI MIME-Version: 1.0 TO: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 7bit Hi, I have a strange problem: When compiling with f77 under irix 6.5 in csh, everything goes fine. If I use tcsh instead of csh, I get error messages complaining about a missing fortran license. Nevertheless, the compilation finishes without any problem. Did anyone encounter such a problem before? Steven From chemistry-request@www.ccl.net Tue Mar 16 15:21:03 1999 Received: from lrz.uni-muenchen.de (root@dialb049.ppp.lrz-muenchen.de [129.187.25.49]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA28881 Tue, 16 Mar 1999 15:20:55 -0500 (EST) Received: (from root@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id MAA00593; Tue, 16 Mar 1999 12:48:02 +0100 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Date: Tue, 16 Mar 1999 12:48:02 +0100 (CET) To: CCL mail list Cc: nsg-d@world.std.com Subject: a new C compiler optimizing for Pentium/AMD In-Reply-To: References: X-Mailer: VM 6.43 under 20.4 "Emerald" XEmacs Lucid Message-ID: <14062.10707.280970.446963@lrz.uni-muenchen.de> ftp://ftp.goof.com/pub/pcg/source/ http://www.goof.com/pcg/pgcc-faq.html 1.5 What is PGCC? PGCC stands for Pentium GCC. The PGCC is a version of the GNU C compiler (gcc), which provides special optimizations for the Pentium processor. [...] 2.3 Can I compile the Linux kernel with PGCC? Of course! Kernels 2.1.50 and later should compile without any problems. Older kernels will not work - see the next question for details. [...] 2.5 Does PGCC support Pentium-compabible CPUs? Yes. PGCC's generic Pentium optimised code will run on the Pentium clones as well as Intel chips. There is a specially tuned optimization mode for AMD K6 chips. Code which contains Pentium Pro instructions (ie, has been compiled with -march=pentiumpro) will only work on those CPUs which support those instructions. Currently, that means at least the Pentium Pro (obviously), Pentium II, Celeron and the Cyrix M2. The AMD K6 does not support them. 2.6 Does PGCC support MMX or 3Dnow! instructions? PGCC does support MMX and 3Dnow! - recent snapshots can generate MMX instructions, and you can include them both in inline assembly. Using inline assembler will almost certainly produce the best results. To use these instructions, you need to be using GNU binutils-2.9.1 or later. For full details, see the optimization section. [...] 4.2 How do I tell the compiler which CPU I'm using? The options controlling processor type come in two forms. You can enable scheduling for a given processor using -mcpu. This will produce binaries which will run on any Intel CPU, but which should perform best for the CPU type. For those CPUs where PGCC knows about additional instructions, you can use -march=cpu. Binaries compiled with -march may not run on other kinds of CPU. Currently, cpu can be chosen from 486, pentium, pentiumpro and either amdk6 (in released versions) or k6 (in snapshots). There is no specific Pentium II support, but it is very much like a Pentium Pro and so Pentium Pro options tend to work best. Please note when when using -march that the resulting binaries will only run on CPUs which support the same instruction set as the architecture selected. See the compatbility section for some details. 4.3 Can PGCC use the MMX features of my CPU? Recent snapshots support MMX so long as you are using binutils-2.9.1 or later. You can include MMX instructions in inline assemlber, or enable the compiler optimizations by using the -mmx option (use -mmx-only if your code never uses the FPU). These optimizations are unlikely produce much improvement without special fine-tuning of the code to take advantage of them. This probably won't result in any improvement on Pentiums - their MMX unit is not particularly fast, so the code must be specially structured to take advantage of the MMX. The implementation of MMX in the Pentium II is somewhat better, so more improvements may be seen there. 4.4 Is there 3Dnow! support? Currently, the only support for 3Dnow! is the ability to use it in inline assembly. As with MMX, you need binutils-2.9.1 or later to do this. Regards, Eugene Leitl From chemistry-request@www.ccl.net Tue Mar 16 15:24:36 1999 Received: from lrz.uni-muenchen.de (root@dialb049.ppp.lrz-muenchen.de [129.187.25.49]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA28944 Tue, 16 Mar 1999 15:23:08 -0500 (EST) Received: (from root@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id MAA00589; Tue, 16 Mar 1999 12:47:25 +0100 Resent-Date: Tue, 16 Mar 1999 12:47:25 +0100 Resent-From: Eugene Leitl Resent-Message-Id: <199903161147.MAA00589@lrz.uni-muenchen.de> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Resent-To: CCL mail list , root@lrz.uni-muenchen.de Message-Id: <199903151951.LAA04450@bhikku.CS.Berkeley.EDU> Reply-To: Matt Welsh Precedence: bulk From: eugene.leitl@lrz.uni-muenchen.de To: extreme-linux@acl.lanl.gov, beowulf@beowulf.gsfc.nasa.gov Subject: Berkeley Linux VIA v2.2 released Date: Mon, 15 Mar 1999 11:51:18 -0800 Caveat: this is a heavily commented bounce. Original message from Matt Welsh follows below the From: line. Apologies for possible technobabble, but this is not just a tangent to CCL. M-VIA is a fast user-level message-passing library which supports DEC Tulip Fast Ethernet and PacketEngines' Yellowfin GNIC-I Gigabit Ethernet network adaptors. Below announcement hints at forthcoming support for Myrinet, a very fast yet expensive proprietary cluster networking solution from Myricom. M-VIA achieves a ~60 us pingpong latency on DEC Tulip Fast Ethernet, a $30 network interface card (NIC) to be had from many vendors (but beware of NetGear NICs with Lite-on chipset, the older versions are ok. Kingston is ok). A single GBit Ethernet NIC can saturate the PCI bus. There seems to be no sense in using more than 4 NICs/node even if the slots and irqs are available, as a 300 MHz CPU will be mostly handling the packet traffic then. Linux supports up to 4 NICs sans any kernel patching, so for small clusters (4..8 nodes) you can omit the switches and employ full duplex (i.e. 2 Gbps for GBit Ethernet and 200 MBps for Fast Ethernet) over cheap crossover Fast Ethernet cable. With Beowulf kernel patches channel bonding up to four channels is possible, so multiply above numbers by the number of channels bonded. Current Fast Ethernet switches which allow cut-through switching introduce few us latency, while offering at least 1 Gbps backbone bandwidth. ASIC-based cut-through 8-porters with 1-2 Gbps backplane bandwidth are to be had for slightly over $50/port. (Insist on cut-through as the switching method, _not_ store-and-forward which means ms latencies for large packets). Extracted from http://www.nersc.gov/research/FTG/via/faq.html Notice: TCP relates to Linux TCP implementation. Your data will be significantly worse if you use a workstation. I have no idea whether below relates to full duplex or not. Network Protocol Latency (us) Bandwidth (MB/s) Packet Engines GNIC II TCP 59 31 Packet Engines GNIC II M-VIA 19 60 Tulip Fast Ethernet TCP 65 11.4 Tulip Fast Ethernet M-VIA 23 11.9 According to the FAQ, an MPI version utilizing M-VIA as transport layer is in the works. Notice that according to Beowulf mailing list there seems to be a bug in Linux' TCP/IP stack which boosts the latency of every 40th-odd packet from few ten us to ms range, so this is very relevant for those CCL members who want to set up a Beowulf cluster. Also xref my other message to CCL about the pgcc compiler. Other possible eye-opener: NAS Serial Benchmark Class W Performance page, which states: "The key result is that starting with 400 MHz PII processor, performance of Intel performance (sic) is comparable to some high-end processors. In particular, it gets approximately the same as a T3E-900 processor (450 MHz alpha). The T3E-900 is a current generation supercomputer". For more read http://www.nersc.gov/research/FTG/pcp/performance.html See also "Avalon: An Alpha/Linux Cluster achieves 10 Gflops for $150 k", a paper submitted for the 1998 Gordon Bell Price/Performance Prize (available as ps.gz on the web), "Lightweight Computational Steering of Very Large Scale Molecular Dynamics Simulations" at http://bifrost.lanl.gov/~dmb/SWIG/papers/sc96/INDEX.HTM and "Feeding a Large-scale Physics Application to Python" at http://python.via.ecp.fr/workshops/1997-10/proceedings/beazley.html Another very nice illustration of using Python in scientific applications is Konrad Hinsen's Molecular Modelling ToolKit MMTK, which became the basis for OpenChem, the first fully interactive multiplatform chemistry simulator ;) http://www.openchem.org For a summary of scientific codes available for Linux, both OpenSource and commercial, see http://sal.kachinatech.com specifically under biology and chemistry. Another tidbit: according to private communications, the next Alpha family member will offer very fast interprocessing communication links, which would make most of abovementioned networking cruft obsolete. However, Alphas are notoriously pricey, which is not true for AMD K6 (K6-III with 256 kByte on-die cache is out, release of K7 is imminent) and Intel Celeron Mendocino based machines, which seem a better choice for memory bandwidth bottlenecked and better-scaling parallel codes. Comments welcome. Regards, Eugene Leitl >>>>>>>>>>>original messages follows>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> From: Matt Welsh Berkeley Linux VIA v2.2 release, March 15, 1999 Berkeley Linux VIA v2.2 is an implementation of the VIA Virtual Interface Architecture for Myrinet LanAI 3.x/4.x boards and Linux 2.2.x. It is available for download at: http://www.cs.berkeley.edu/~mdw/proj/via/berkeley-linux-via-2.2.tar.gz For more information on the Berkeley VIA Project, see http://www.cs.berkeley.edu/~philipb/via/ New in this release is support for Linux 2.2.x kernels. Berkeley Linux VIA is a high-performance implementation of the Virtual Interface Architecture over Myrinet LanAI 4.x boards and Linux 2.2.x. It provides a round-trip latency of under 70 microseconds for small messages, and over 410 Megabits/sec bandwidth for large messages (4 Kilobytes). One of our future goals is to integrate this code with the "M-VIA" Modular VIA implementation from Pat Bozeman and Bill Saphir at LBNL. We have discussed the plan of attack with them and hope to do this for a near-future release. For more information on the Virtual Interface Architecture, see http://www.viarch.org Berkeley Linux VIA is by: Matt Welsh Philip Buonadonna Andrew Geweke Please contact us if you have any questions or comments. The code is covered under the following copyright license: Copyright (c) 1998, 1999 by The Regents of the University of California. Copyright (c) 1995, 1996 by Cornell University. Copyright (c) 1997, 1998, 1999 by Matt Welsh. All rights reserved. Permission to use, copy, modify, and distribute this software and its documentation for any purpose, without fee, and without written agreement is hereby granted, provided that the above copyright notice and the following two paragraphs appear in all copies of this software. IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. THE UNIVERSITY OF CALIFORNIA SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE SOFTWARE PROVIDED HEREUNDER IS ON AN "AS IS" BASIS, AND THE UNIVERSITY OF CALIFORNIA HAS NO OBLIGATION TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS. Happy hacking! The UC Berkeley VIA Team From chemistry-request@www.ccl.net Tue Mar 16 16:37:52 1999 Received: from gatekeeper.tripos.com (gatekeeper.tripos.com [38.154.18.254]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA29706 Tue, 16 Mar 1999 16:37:51 -0500 (EST) Received: (from uucp@localhost) by tripos.com (SMI-8.6) id PAA08101 for <@firewall.tripos.com:chemistry@www.ccl.net>; Tue, 16 Mar 1999 15:36:57 -0600 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (V4.2) id xma008053; Tue, 16 Mar 99 15:36:03 -0600 Received: from tripos.com (sabik [192.160.145.134]) by tripos.com (980919.SGI.STAND) via ESMTP id PAA44944 for ; Tue, 16 Mar 1999 15:36:03 -0600 (CST) Message-ID: <36EECEED.E4E8F386@tripos.com> Date: Tue, 16 Mar 1999 15:36:45 -0600 From: Jennifer Boyer Reply-To: jboyer@tripos.com Organization: Tripos, Inc. X-Mailer: Mozilla 4.07 [en] (WinNT; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Tripos Software Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Adrian Turjanski: My name is Jennifer Boyer and I am responsible for Tripos' customers and prospects in Argentina. I came across your name recently and understand that, sometime ago, you inquired about a program for modeling drug receptor interaction with semiempirical or ab initio methods. Tripos' Sybyl/QSAR software could be useful in addressing such design issues and I'd be happy to provide your with product information if you're interested. You should also feel free to visit Tripos' web page (www.tripos.com), where you can get descriptions of a variety of Tripos' product offerings. I would welcome the opportunity to work with you and hope you will let me know if I may be of assistance. Thank you for your time and consideration. Yours sincerely, Jennifer Boyer Sales Associate Tripos, Inc. 1699 S. Hanley Road, Suite 303 St. Louis, MO 63144 Tel: (314) 647-1099 Fax: (314) 647-9241 jboyer@tripos.com From chemistry-request@www.ccl.net Wed Mar 17 02:41:39 1999 Received: from poste-test.valcofim.fr (mail.valcofim.fr [195.154.76.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA02742 Wed, 17 Mar 1999 02:41:38 -0500 (EST) Date: Wed, 17 Mar 1999 02:41:38 -0500 (EST) Received: from default (1Cust160.tnt16.nyc3.da.uu.net [153.37.147.160]) by poste-test.valcofim.fr (post.office MTA v2.0 0813 ID# 79-13689) with SMTP id AAI153; Wed, 17 Mar 1999 08:16:32 +0100 Received: from login_0246.whynot.net (mx.whynot.net[206.212.231.88]) by whynot.net (8.8.5/8.7.3) with SMTP id XAA04424 for sender422@whynot.net; Wed, 17 March 1999 01:18:26 -0700 (EDT) To: targeter1@idmail.com Subject: Nationally Acclaimed Time To Teach! Conference Coming to Your Area! Reply-To: sample@seeker.whynot.net X-PMFLAGS: 10322341.10 X-UIDL: 10293287_192832.222 Comments: Authenticated Sender is Message-Id: <79735572_64294754> Nationally Acclaimed Time To Teach! Conference Coming to Your Area! ----------------------------------------------------------------------- Note: We mail to people whom we feel are interested in what we have to offer and do not allow anyone else to use our list. Once in a while we'll notify you of web sites, products, services and promotions that could be of special interest to you. We respect your right to privacy. If you do not wish to receive these notices and prefer never to hear from us, simply click on the link provided and put REMOVE in the subject line mailto:info@target4u.com ----------------------------------------------------------------------- Nationally Acclaimed Time To Teach! Conference Coming to Your Area! Are you a teacher, or professional who works with groups of children? Do you ever find yourself giving repeated warnings or multiple requests? Do you find that your children exhibit off-task behavior or try to engage you in time-wasting arguments? Do you have a child that is unmotivated. . .you just cant reach him or her? Would you like to enjoy more responsible behavior, mutual respect, motivated learning. . .and more Time To Teach! If so, hold on because the "conference of the decade" is visiting a city near you! This outstanding, nationally acclaimed, ONE DAY conference, taught by Rick Dahlgren, a nationally recognized expert in children's behavior offers proven solutions to the "discipline" problem. Time, it has been said, is the coin of learning. Yet every teacher or professional who works with children has known the frustration of losing valuable instructional time to matters of discipline, just as every student has known the frustration of losing valuable learning time to matters of discipline. For some teachers and professionals and for some students, the amount of time lost is very great. At the Time To Teach! conference you will be given a program proven to restore that lost time in a way that is simple, fair, and mutually respectful. Rick Dahlgren's simple, yet powerful strategies are rejuvenating K-12 classrooms, headstart programs, and child care settings across America and internationally! For any grade level or student profile, this sensible, respectful, and powerful discipline program will forever improve your behavior management and give you more Time To Teach! You can earn college credit and/or meet inservice and continuing education requirements for attending this powerful conference. What should you expect from this conference? Learn how to: eliminate repeated warnings and multiple requests in a positive fashion; teach the disrespectful to be respectful; teach the unmotivated to be motivated; teach the irresponsible to be responsible; avoid power struggles; refocus the reluctant student or child; and how to use a myriad of powerful prompting techniques! You will also receive an extensive Time To Teach! handbook and be served breakfast at the luxurious hotel site in your area. In April and May, Time To Teach! conferences will be held in: Pocatello, Idaho; Colorado Springs, Colorado; Albuquerque, New Mexico; Cheyenne, Wyoming; Las Vegas, Nevada; and Anchorage, Alaska! You arrive at this conference with a rare assurance. If you are not completely satisfied with the program, we will refund 100% of your registration fee. For more information on how to sign up and to learn more about the Time To Teach! conference, or to learn more about our teacher materials, check us out on the WEB at http://www.time-to-teach.com You may also call us at 1-208-772-0273 24 hours a day! From chemistry-request@www.ccl.net Wed Mar 17 03:02:03 1999 Received: from hermes.bmc.uu.se (hermes.bmc.uu.se [130.238.39.159]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA02915 Wed, 17 Mar 1999 03:02:02 -0500 (EST) Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (post.office MTA v2.0 0813 ID# 0-17733) with SMTP id AAA20136 for ; Wed, 17 Mar 1999 08:57:00 +0100 Received: from ronja.bmc.uu.se by alpha2.bmc.uu.se; (5.65v3.2/1.1.8.2/30Jan97-1111AM) id AA30755; Wed, 17 Mar 1999 09:02:13 +0100 Date: Wed, 17 Mar 1999 09:01:58 +0100 (W. Europe Standard Time) From: John Marelius To: chemistry@www.ccl.net Subject: Molecular modelling software in education: SUMMARY In-Reply-To: Message-Id: X-X-Sender: john@alpha2.bmc.uu.se Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by www.ccl.net id DAA02916 Dear CCL members, I recieved a number of responses to my question about molecular modelling software for educational use. Thanks to all who responded! In summary, I was recommended the following software: * Spartan by Wavefunction Inc., http://www.wavefun.com * Hyperchem by Hypercube Inc., http://www.hyper.com * MOE - the Molecular Operating Environment by Chemical Computing Group, http://www.chemcomp.com * MacroModel * Sybyl by Tripos Inc., http://www.tripos.com I was also referred to the "Resources of Protein Modeling" page at http://compbio.ornl.gov/protein_group/resource/ John Marelius +-----------------------------------------------------------------+ | John Marelius | | Dept. of Molecular Biology, Uppsala University | | E-mail: John.Marelius@molbio.uu.se | | address: Box 590, S-751 24 Uppsala, Sweden | +-----------------------------------------------------------------+ Here are the messages I got: ------------------------------------------------ From: "E. Lewars" To: John.Marelius@molbio.uu.se Subject: PROGRAM FOR TEACHING 1999 March 10 Hello, Concerning your request for programs for teaching: I think the best one is Spartan. You could try the cheap, basic version for about $300, or the new, cmplete one (available about April) for $699. Spartan is made by Wavefunction, Inc. There are PC, Mac and UNIX versions. Contact jim@wavefun.com for more info'. --------------------------------------------------- Date: Wed, 10 Mar 1999 13:29:04 -0500 From: Mathieu Roberge To: John Marelius Subject: Re: CCL:Molecular modelling software in education: recommendations? Dear Sir, Maybe you should have ā look at the new versoin (5.1) of Hyperchem from Hypercube Inc. I think that it could do almost all you talked about. There is a free demo on the Web site of Hypercube (witch works fine on Windows NT): http://www.hyper.com The Laval University is using this software for an undergraduate course for almost six years now. You can have an idea of what is possible on this course Web site: http://www.chm.ulaval.ca/chm19380/ I must warn you that this site is in french... Hope you'll find it interesting, Mathieu Roberge --------------------------------------------------- Date: Wed, 10 Mar 1999 15:13:59 -0500 From: Dong Xu To: John Marelius Subject: Re: CCL:Molecular modelling software in education: recommendations? Hi John, You may check our "Resources of Protein Modeling" page at http://compbio.ornl.gov/protein_group/resource/ Best regards, -Dong Xu http://compbio.ornl.gov/~nxy --------------------------------------------------- Date: Wed, 10 Mar 1999 14:15:39 -0500 From: Bill Hayden To: John Marelius Subject: RE: Molecular modelling software in education: recommendations? Dear Dr. Marelius: I noticed your request for software that you might use for teaching of computational chemistry at your university. I invite you to visit our web site at: http://www.chemcomp.com. Our package, MOE - the Molecular Operating Environment, is the ideal tool for an academic setting for both teaching and conducting research. MOE has been written around an embedded language, SVL - Scientific Vector Language. Due to SVL, MOE gives users: 1. Out-of-the-box functionality: all of our applications are built into the package. These cover the whole spectrum of drug discovery including: a) Protein/Homology Modeling (complete sequence to structure), b) High Throughput Discovery (Combichem and HTS Data Analysis), c) Traditiional Modeling and Simulation and d)Methods Developement and Corporate Deployment. 2. Source Code: You recieve the actual source code for most of the built-in applications. This allows you to change how the app looks (GUI) and how it works (algorithms). 3. SVL: also included in the package is the SVL language that allows you to code up your own methods and ideas In addition, we offer the only platform independent high-end software. With the package you recieve executables for: SGI Unix, Sun, WinNT, Win95 and DEC Alpha NT. This unique marriage of architecture and platform independence makes MOE ideal for deployment in a teaching environment where you are able to show the students the fundementals of the methods as well as have them "look under the hood" at the inner workings of the computations. Once again, I invite you to visit our web page at: http://www.chemcomp.com and contact me should you like to try out a free 30 day evaluation of the software. Thanks, Bill William A. Hayden Vice President Chemical Computing Group hayden@chemcomp.com http://www.chemcomp.com --------------------------------------------------- Date: Wed, 10 Mar 1999 14:50:48 -0500 (EST) From: "Prof. Robert Topper" To: John Marelius Cc: TOPPER ROBERT Subject: Re: CCL:Molecular modelling software in education: recommendations? Hi, Try PC SPARTAN Pro. I haven't used it, but I have extensively used the UNIX and Mac versions of SPARTAN in teaching my undergrads, as well as my research. SPARTAN can build polypeptides, proteins, and nucleotides. PC SPARTAN runs on WinNT, supposedly. It can do the visualization, building and minimization tasks, as well as conformational searching. It cannot do MD, though, but it will open up a host of quantum methods as well as force-fields. I'm not sure about the docking and scoring, but I think not. See www.wavefun.com for more information. The prices are on www.wavefun.com/software/multiplex/prodtables/prices.html Hope this helps best, rqt --------------------------------------------------- Date: Thu, 11 Mar 1999 09:14:05 +0200 From: skwasnie To: John Marelius Subject: Re: CCL:Molecular modelling software in education: recommendations? Hi, I can tell you of my somewhat limited experience with Hyperchem5.0 Pro. I just went through that stage of looking for appropriate software myself, so I can tell you that Hyperchem is quite nice, and not expensive (without extra licences about 400$), but you can take a look at their homepage www.hyper.com (homepage of hypercube). This will do, I think. You can get a free trial for 30 days, as I recall, and the service is quite good. It runs under Win95/98/NT as well as Sun (but I'm not quite sure of that last one). I hope you can use this information. Serge Kwasniewski --------------------------------------------------- Date: Fri, 12 Mar 1999 13:46:01 -0300 (BSC) From: andre mauricio de oliveira To: John Marelius Subject: Re: CCL:Molecular modelling software in education: recommendations? Dear Prof. Marelius, In your case I think that programs MacroModel (mmod@still3.chem.columbia.edu) or Sybyl (http://www.tripos.com) are more factible for your purpose. Greetings. --------------------------------------------------- From chemistry-request@www.ccl.net Wed Mar 17 05:16:57 1999 Received: from compchem.dfh.dk (compchem.dfh.dk [130.225.177.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA03608 Wed, 17 Mar 1999 05:16:56 -0500 (EST) Received: from [130.225.177.181] (dhcp177-181.dfh.dk [130.225.177.181]) by compchem.dfh.dk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id LAA76676; Wed, 17 Mar 1999 11:10:46 +0100 (MET) Message-Id: In-Reply-To: <3.0.3.32.19990315092642.006a0828@highdent> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 17 Mar 1999 11:16:51 +0100 To: "Hr. Dr. S. Shapiro" From: Per-Ola Norrby Subject: Re: CCL:Compendium of bound conformations Cc: chemistry@www.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id FAA03609 >Dear Colleagues; > > I am seekings articles/reviews documenting differences between >experimentally-determined (or experimentally-inferred) conformations of >"small" (i.e. non-macromolecular) substrates/ligands and their in vacuo >counterparts calculated using molecular or quantum mechanics. If anyone >has relevant citations, I'd appreciate your sharing those citations with me. > >Thanks in advance to all responders, > >S. Shapiro >toukie@zui.unizh.ch Dear Dr. Shapiro, Please see our recent article "Conformational energy penalties of protein-bound ligands", by J. Boström, P.-O. Norrby, and T. Liljefors in J.Comp.-Aid.Mol.Design 12, 383 (1998). Also relevant are some earlier studies referenced therein, in particular Nicklaus et al, Bioorg.Med.Chem. 3, 411 (1995). In short, the results are that in vacuo structures can be substantially different from bound conformations. The correct comparison is with the solution ensemble, not with gas phase data. In most cases, if you compare inner energies of bound ligands to the inner energy of solvated ligands, the differences are below 3 kcal/mol. Most of the exceptions can be traced to imperfections in the force fields or to errors in the experimentally determined bound structure. Best regards, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peo@compchem.dfh.dk, http://compchem.dfh.dk/PeO/ From chemistry-request@www.ccl.net Wed Mar 17 06:22:15 1999 Received: from smtp.263.net ([202.96.44.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA04014 Wed, 17 Mar 1999 06:22:13 -0500 (EST) Received: (fmail 23917 invoked from network); 17 Mar 1999 11:18:16 -0000 Received: from unknown (HELO chemlab) (202.96.76.170) by 202.96.44.19 with SMTP; 17 Mar 1999 11:18:16 -0000 Message-ID: <001a01be7068$80c8b720$aa4c60ca@chemlab> From: "yongwen" To: Subject: a VB developing problem Date: Wed, 17 Mar 1999 19:22:51 +0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0017_01BE70AB.8CBA7120" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is a multi-part message in MIME format. ------=_NextPart_000_0017_01BE70AB.8CBA7120 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: quoted-printable Dear CCL, I'm a chemical software developer. Here I have a problem: I'm developing a structure drawing ActiveX CONTROL with VB. I want = it can be seen in "INSERT OBJECT" form, just like with VC++ to develop a = OCX. Any useful info. is welcoming. sincerely, yongwen Email: yyw_j@263.net ------=_NextPart_000_0017_01BE70AB.8CBA7120 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: quoted-printable
Dear CCL,
 
    I'm a chemical = software=20 developer. Here I have a problem:
 
    I'm developing a = structure=20 drawing ActiveX CONTROL with VB. I want it can be seen in "INSERT=20 OBJECT" form, just like with VC++ to develop a OCX.
 
    Any useful info. = is=20 welcoming.
 
sincerely,
yongwen
 
Email: yyw_j@263.net
------=_NextPart_000_0017_01BE70AB.8CBA7120-- From chemistry-request@www.ccl.net Wed Mar 17 11:16:31 1999 Received: from modeling.farma.unige.it (modeling.farma.unige.it [130.251.75.66]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA13806 Wed, 17 Mar 1999 11:16:18 -0500 (EST) Received: (from lopresti@localhost) by modeling.farma.unige.it (940816.SGI.8.6.9/950213.SGI.AUTOCF) id RAA22685 for chemistry@www.ccl.net; Wed, 17 Mar 1999 17:14:01 +0100 From: "lo presti eleonora" Message-Id: <9903171713.ZM22683@modeling.farma.unige.it> Date: Wed, 17 Mar 1999 17:13:53 +0100 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: summary: analysis of conformers Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, probably my first summary had been lost in the net! I apologize for this and I would also thank all the people who gave me an answer to my question. The original question was: "Hi CCLers, could anybody point me to a program which allows to handle the large amounts of data produced by conformational searches (for example MonteCarlo search), in particular remove duplicate conformations and cluster the results from conformation searches?" And here are the answers: Eric Walters: "Clark Still's MacroModel program is one of the best. See http://www.columbia.edu/cu/chemistry/mmod/mmod.html. " Wayne Steinmetz: "We have used Padre (Population Analysis and Duplicate Removal) to sort the large number of conformations generated by molecular dynamics. Padre is freeware that was written by M. Stahl and P. Walter. It needs to be used with Babel. We downloaded our copy for the SGI from the CCL archive." Philippe CHAVATTE: "I use COMPARE "Cluster Analysis of Multiple Conformations" which is provided with DGEOM95 (QCPE #590)" -- ******************************************************************* Eleonora Lo Presti PhD-Student Dip. Scienze Farmaceutiche - Facolta' di Farmacia Universita' di Genova - Viale Benedetto XV, 3 - 16145 Genova Italy lopresti@modeling.farma.unige.it ******************************************************************* From chemistry-request@www.ccl.net Wed Mar 17 14:21:47 1999 Received: from ne059.cm.utexas.edu (ne059.cm.utexas.edu [146.6.145.59]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id OAA25039 Wed, 17 Mar 1999 14:21:47 -0500 (EST) Received: from localhost.utexas.edu by ne059.cm.utexas.edu (AIX 3.2/UCB 5.64/4.03) id AA17019; Wed, 17 Mar 1999 13:11:44 -0600 Sender: xiaomei@ne059.cm.utexas.edu Message-Id: <36EFFE70.41C6@usa.net> Date: Wed, 17 Mar 1999 13:11:44 -0600 From: Xiaomei Yang Organization: Dept of Chem & Biochem X-Mailer: Mozilla 3.01Gold (X11; I; AIX 2) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: PDB to CHARMm Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi there, I want to convert PDB structure to CHARMm format. Is there any code available to do that? Any hints? BTW, what happended to Babel site at Arizona? Thanks for your attention. Xiaomei From chemistry-request@www.ccl.net Thu Mar 18 13:35:40 1999 Received: from vi0.medc.umn.edu (vwl.medc.umn.edu [128.101.31.230]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA14072 Thu, 18 Mar 1999 13:35:40 -0500 (EST) Received: from vi1.medc.umn.edu (vi1.medc.umn.edu [128.101.31.231]) by vi0.medc.umn.edu (8.8.8/8.8.8) with ESMTP id MAA24743 for ; Thu, 18 Mar 1999 12:35:24 -0600 (CST) From: Govindan Subramanian Received: (from govindan@localhost) by vi1.medc.umn.edu (8.8.8/8.8.8) id MAA28980 for CHEMISTRY@www.ccl.net; Thu, 18 Mar 1999 12:35:44 -0600 (CST) Message-Id: <199903181835.MAA28980@vi1.medc.umn.edu> Subject: NMR shifts for amino acids To: CHEMISTRY@www.ccl.net Date: Thu, 18 Mar 1999 12:35:44 -0600 (CST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCL'ers I am looking for literature references that has dealt with the comparison of computed vs experimental proton, carbon shifts for amino-acids and polypeptides. Pointers to the choice of basis sets, the effects of solvents and the reliability of the results are also welcome. I am currently using the GIAO method implemented in Gaussian9x. Will summarize if there are sufficient responses. Thanks -subramanian.g From chemistry-request@www.ccl.net Thu Mar 18 16:24:11 1999 Received: from pgh.nauticom.net (pgh.nauticom.net [198.190.226.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA16024 Thu, 18 Mar 1999 16:24:10 -0500 (EST) Received: from localhost (jkong1@localhost) by pgh.nauticom.net (8.8.7/8.8.7) with SMTP id QAA20978; Thu, 18 Mar 1999 16:14:15 -0500 (EST) Date: Thu, 18 Mar 1999 16:13:58 -0500 (EST) From: Jing Kong X-Sender: jkong1@pgh.nauticom.net To: jmmckel@ibm.net cc: chemistry@www.ccl.net, johnsonb@a.psc.edu, johnson@q-chem.com Subject: Re: CCL:DFT and Excited States In-Reply-To: <36F0CC3F.7807@ibm.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 18 Mar 1999 jmmckel@ibm.net wrote: > Hello! > > If I have the name correct, Stephan Grimes in Germany has done some > beautiful work on excited states using DFT. Sorry, I do not have any > references. > > John McKelvey > May I add that So Hirata just finished some work on the excite states with DFT with Martin Head-Gordon for open-shell cases. It shold be available in the next release of Q-Chem. Regards, Jing **** Jing Kong, Ph.D., Chief Scientist, Q-Chem Inc. > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: jmmckel@ibm.net > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Thu Mar 18 16:53:02 1999 Received: from pgh.nauticom.net (pgh.nauticom.net [198.190.226.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA16024 Thu, 18 Mar 1999 16:24:10 -0500 (EST) Received: from localhost (jkong1@localhost) by pgh.nauticom.net (8.8.7/8.8.7) with SMTP id QAA20978; Thu, 18 Mar 1999 16:14:15 -0500 (EST) Date: Thu, 18 Mar 1999 16:13:58 -0500 (EST) From: Jing Kong X-Sender: jkong1@pgh.nauticom.net To: jmmckel@ibm.net cc: chemistry@www.ccl.net, johnsonb@a.psc.edu, johnson@q-chem.com Subject: Re: CCL:DFT and Excited States In-Reply-To: <36F0CC3F.7807@ibm.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 18 Mar 1999 jmmckel@ibm.net wrote: > Hello! > > If I have the name correct, Stephan Grimes in Germany has done some > beautiful work on excited states using DFT. Sorry, I do not have any > references. > > John McKelvey > May I add that So Hirata just finished some work on the excite states with DFT with Martin Head-Gordon for open-shell cases. It shold be available in the next release of Q-Chem. Regards, Jing **** Jing Kong, Ph.D., Chief Scientist, Q-Chem Inc. > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: jmmckel@ibm.net > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Thu Mar 18 17:21:37 1999 Received: from nuhub.dac.neu.edu (nuhub.dac.neu.edu [129.10.1.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA00533 Thu, 18 Mar 1999 17:21:37 -0500 (EST) From: MARYJO@neu.edu Received: from neu.edu by neu.edu (PMDF V5.1-8 #D3123) id <01J8ZEQFWTGWA4TEMV@neu.edu> for CHEMISTRY@www.ccl.net; Thu, 18 Mar 1999 17:01:21 EST Date: Thu, 18 Mar 1999 17:01:21 -0500 (EST) Subject: EFIELD in GAMESS To: CHEMISTRY@www.ccl.net Message-id: <01J8ZEQFXW1UA4TEMV@neu.edu> X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Hello, GAMESS experts! CAn somebody please advise me? I am seeking to run GAMESS calculations for a molecule in the presence of an applied E field, and I was wondering about the units for the applied field vector. Is it Hartree per Angstrom? (THis would mean that one would use a conversion factor of 3.675 x 10**-10 to convert V/cm to Hartree/A) CAn anyone confirm if this is correct? I have combed the GAMESS manual and this is my best guess as to what to do. THanks, Mary j.o. From chemistry-request@www.ccl.net Thu Mar 18 20:45:14 1999 Received: from fortytwo.csc.cuhk.edu.hk (root@fortytwo.csc.cuhk.edu.hk [137.189.6.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA01448 Thu, 18 Mar 1999 20:45:12 -0500 (EST) Received: from iris.chem.cuhk.edu.hk ([137.189.38.98]) by fortytwo.csc.cuhk.edu.hk (8.8.8/8.8.8) with ESMTP id JAA27485 for ; Fri, 19 Mar 1999 09:45:03 +0800 (HKT) Message-ID: <36F1AC43.C07073F6@iris.chem.cuhk.edu.hk> Date: Fri, 19 Mar 1999 09:45:39 +0800 From: Wing Lok Abe Kurtz Chiu Reply-To: kurtz@iris.chem.cuhk.edu.hk X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en,zh-TW,zh MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: G98 and Linda:SUMMARY Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, Previously, I ask for the question that g98 cannot run in parallel with Linda in DEC machine. Kevin have replied me attached as follows. Thanks for Kevin. However, up to now, my problem remain unsolved. I would appreciate if any suggestion is given to me. Regards, Kurtz > Yip, seen the problem before. Try porting the rsh file from Linux to your Dec > alpha. The source code should be easily available and a simple cc should > compile it for you. > > Hope this helps, > > Kevin. > > ____________ > > Kevin Kincaid > chemistry.forums@usa.net > Dublin City University, Ireland > > ____________________________________________________________________ > Get free e-mail and a permanent address at http://www.netaddress.com/?N=1