From noy@tci002.uibk.ac.at Wed Mar 8 06:10:34 1995 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.10/930601.1506) id FAA24420; Wed, 8 Mar 1995 05:51:05 -0500 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA13641 (5.65c/IDA-1.4.4 for ); Wed, 8 Mar 1995 11:49:32 +0100 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA36680; Wed, 8 Mar 1995 11:49:30 +0100 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9503081049.AA36680@tci002.uibk.ac.at> Subject: Car-Parinello MD, available ? To: chemistry@ccl.net Date: Wed, 8 Mar 1995 11:49:30 +0100 (NFT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 755 Dear cyberchemists, Once ago, I saw a post asking about the availability of Car-Parrinello MD program on the net. It has long been silent. Please if somebody knows, please keep us informed about that. Thanks a lot in advance. take care, Teerakiat ------------------------------------------------------------------------- E-mail: noy@tci2.uibk.ac.at (University of Innsbruck) noy@atc.atccu.chula.ac.th (Bangkok) (Permanent E-mail address) Homepage http://www-c724.uibk.ac.at/noy/ (Personal Informations) http://atc.atccu.chula.ac.th/noyhome/ (Personal Informations) http://tk1-c724.uibk.ac.at/ (Homepage for Thai people) ----------------------------------------------------------------------------- From pettsj@visigoth.demon.co.uk Wed Mar 8 09:15:40 1995 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by www.ccl.net (8.6.10/930601.1506) id IAA25539; Wed, 8 Mar 1995 08:54:30 -0500 Received: from visigoth.demon.co.uk by post.demon.co.uk id aa20081; 8 Mar 95 13:32 GMT X-Sender: (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 8 Mar 1995 13:35:55 +0000 To: chemistry@ccl.net From: James Petts Subject: Wanted: MNDO/AM1/PM3 Parameter for Cu2+ complexes Hello. Can anybody let me know if there are parameters available for Cu2+ (suitable for square planar complexes) for use with MOPAC? -- === James Petts === In the world of CD-ROM, a horse will always be an herbivorous quadruped, and there'll be endless examples to prove just that. But that world will never tell you how it feels to ride a horse. Or fall off it. From mliebman@amoco.com Wed Mar 8 10:10:52 1995 Received: from interlock.amoco.com for mliebman@amoco.com by www.ccl.net (8.6.10/930601.1506) id JAA26273; Wed, 8 Mar 1995 09:45:41 -0500 Received: by interlock.amoco.com id AA07662 (InterLock SMTP Gateway 3.0 for CHEMISTRY@ccl.net); Wed, 8 Mar 1995 08:45:15 -0600 Message-Id: <199503081445.AA07662@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Wed, 8 Mar 1995 08:45:15 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Wed, 8 Mar 1995 08:45:15 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Wed, 8 Mar 1995 08:45:15 -0600 Date: Wed, 8 Mar 95 08:45:53 CST From: mliebman@amoco.com (Michael N. Liebman) To: CHEMISTRY@ccl.net Subject: ACS BIOINFORMATICS Symposium The Computers In Chemistry Division of the American Chemical Society will be holding a symposium on "Bioinformatics" at its national meeting to be held in Chicago, Aug 20-24, 1995. This symposium is directed at presenting the broad view of Bioinformatics as an integration of experiment and computation from biological, biochemical and biophysical studies to solve complex problems. Abstracts for presentations are being solicited which described tools and/or applications of these approaches in areas which may range from therapeutic and diagnostic development in pharmaceuticals and agriculture, to rational protein engineering, biological pathway analysis, genome linkage to disease, etc. We would like to have this symposium display bioinformatics as it is evolving beyond amino acid and nucleic acid sequence analysis. For more information, or to submit an abstract, please contact Dr. Michael N. Liebman, Director of Bioinformatics, Vysis, Inc., 3100 Woodcreek Drive, Downers Grove, IL 60515 (708) 271-7190 office; (708) 271-7008 fax mliebman@amoco.com From feaster@tessa.iaf.uiowa.edu Wed Mar 8 13:10:46 1995 Received: from ns-mx.uiowa.edu for feaster@tessa.iaf.uiowa.edu by www.ccl.net (8.6.10/930601.1506) id MAA29982; Wed, 8 Mar 1995 12:47:22 -0500 Received: from tessa.iaf.uiowa.edu by ns-mx.uiowa.edu (8.6.8.2/19950217.1) on Wed, 8 Mar 1995 11:47:14 -0600 id LAA19681 with SMTP Received: by tessa.iaf.uiowa.edu (920330.SGI/891024) on Wed, 8 Mar 95 11:45:35 -0600 id AA18054 Date: Wed, 8 Mar 1995 11:44:02 -0600 (CST) From: shawn feaster Subject: Fe surface modeling To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear computational chemists, Thanks for your input on modeling Fe(0) and CCl4, however, I will now raise the steaks a bit. Not only do I wish to model the aforementioned, but I wish to model an iron surface with subsequent addition of carbon tetrachloride. So to the point, are there programs available for modeling metallic surfaces, and if so where can I get them? Since my background is in protein modeling I will be starting from ground zero. Thus I will greatly appriciate all suggestions and references. Thanks in advance, Shawn Feaster feaster@tessa.iaf.uiowa.edu P.S. To those interested in the results from my previous question, I plan to send all the results. From mercie@mail.med.cornell.edu Wed Mar 8 14:10:53 1995 Received: from mail.med.cornell.edu for mercie@mail.med.cornell.edu by www.ccl.net (8.6.10/930601.1506) id NAA00945; Wed, 8 Mar 1995 13:27:22 -0500 Received: (from mercie@localhost) by mail.med.cornell.edu (8.6.10/ech1.75) id NAA14950; Wed, 8 Mar 1995 13:26:00 -0500 Date: Wed, 8 Mar 1995 13:25:59 -0500 (EST) From: Gustavo Mercier To: Teerakiat Kerdcharoen cc: chemistry@ccl.net Subject: Re: CCL:Car-Parinello MD, available ? In-Reply-To: <9503081049.AA36680@tci002.uibk.ac.at> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Here is the info on the CP program on the net: ftp: 141.14.129.9 file is /pub/physics/fhi93cp/fhi93cp.tar.Z The authors are Stumpf and Scheffer from the Fritz - Haber - Institut der Max - Planck - Gesellschaft, Berlin, Germany. A document describing the program is available with the tar file. It is in TeX. Currently, it runs in Unix boxes, but the source code is also supplied in the tar file (Fortran 77). The program uses plane waves and can only handel s and p pseudopotentials. Another CP program is available from Japan, CAMP ATAMI, and its description is available in the CCL files accessible through the net. Cheers! Gustavo A. Mercier, Jr. mercie@mail.med.cornell.edu On Wed, 8 Mar 1995, Teerakiat Kerdcharoen wrote: > Dear cyberchemists, > Once ago, I saw a post asking about the availability of > Car-Parrinello MD program on the net. It has long been silent. > Please if somebody knows, please keep us informed about that. > Thanks a lot in advance. > take care, > Teerakiat > ------------------------------------------------------------------------- > E-mail: noy@tci2.uibk.ac.at (University of Innsbruck) > noy@atc.atccu.chula.ac.th (Bangkok) (Permanent E-mail address) > Homepage http://www-c724.uibk.ac.at/noy/ (Personal Informations) > http://atc.atccu.chula.ac.th/noyhome/ (Personal Informations) > http://tk1-c724.uibk.ac.at/ (Homepage for Thai people) > ----------------------------------------------------------------------------- > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: noy@tci002.uibk.ac.at > -- Original Sender From: Address: noy@tci002.uibk.ac.at > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV > From chiremv!andromeda!jeffb@uunet.uu.net Wed Mar 8 07:48:56 1995 Received: from relay3.UU.NET for chiremv!andromeda!jeffb@uunet.uu.net by www.ccl.net (8.6.10/930601.1506) id HAA25107; Wed, 8 Mar 1995 07:48:55 -0500 Received: from uucp6.UU.NET by relay3.UU.NET with SMTP id QQyged24883; Wed, 8 Mar 1995 07:48:58 -0500 Received: from chiremv.UUCP by uucp6.UU.NET with UUCP/RMAIL ; Wed, 8 Mar 1995 07:48:54 -0500 Received: from andromeda by chiron.com (4.1/SMI-4.1) id AA27903; Wed, 8 Mar 95 01:22:26 PST Received: by andromeda (931110.SGI/911001.SGI) for chiremv!uunet!ccl.net!chemistry-request id AA29845; Wed, 8 Mar 95 01:02:41 -0800 Date: Wed, 8 Mar 95 01:02:41 -0800 From: chiremv!andromeda!jeffb@uunet.uu.net (Jeff Blaney) Message-Id: <9503080902.AA29845@andromeda> To: uunet!ccl.net!chemistry@uunet.uu.net Subject: Re: CCL:DGEOM95 Status: RO > Where I can get DGEOM95 the program? Thanks in advance. I sent the new DGEOM release, DGEOM95, to QCPE today (March 7). It should be available shortly. You can reach QCPE at qcpe@ucs.indiana.edu. Jeff Blaney Chiron