From oles@kjemi.uio.no Mon Oct 23 04:28:31 1995 Received: from mons.uio.no for oles@kjemi.uio.no by www.ccl.net (8.6.10/950822.1) id EAA00805; Mon, 23 Oct 1995 04:26:09 -0400 From: Received: from ulrik.uio.no by mons.uio.no with local-SMTP (PP) id <20646-0@mons.uio.no>; Mon, 23 Oct 1995 09:25:52 +0100 Received: by waage.uio.no ; Mon, 23 Oct 1995 09:25:51 +0100 Date: Mon, 23 Oct 1995 09:25:51 +0100 Message-Id: <199510230825.JAA21085@waage.uio.no> To: 100411.2306@compuserve.com CC: CHEMISTRY@www.ccl.net In-reply-to: <951023001017_100411.2306_BHG56-1@CompuServe.COM> (message from Heinz Hofmann on 22 Oct 95 20:10:17 EDT) Subject: Re: CCL:Transition Metal Complexes Modeling Package Dear Mr. Hofmann, You write: >Just wanted to inform you that MOMEC, a new program for modeling transition >metal complexes, developed by Prof. Peter Comba and Dr. Trevor Hamley, >is now available. Please send further information. Thanks in advance, Ole Swang From owner-chemistry@ccl.net Mon Oct 23 07:28:33 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA03120; Mon, 23 Oct 1995 07:24:12 -0400 Received: from olimp.irb.hr for kiralj@olimp.irb.hr by bedrock.ccl.net (8.6.10/950822.1) id HAA04731; Mon, 23 Oct 1995 07:24:00 -0400 From: Received: by olimp.irb.hr (MX V4.1 VAX) id 128; Mon, 23 Oct 1995 11:48:56 MET-DST Date: Mon, 23 Oct 1995 11:48:55 MET-DST To: CHEMISTRY@ccl.net Message-ID: <009984C5.FEBBEDE6.128@olimp.irb.hr> Subject: pi stacking area calculation Dear CCL Netters, Does anibody know for some program applicable to crystals or molecules with pi stacking interactions, that calculate area of the aromatic molecule or fragment covered by the neighbour aromatic molecule or fragment? I shall summarize the replies. Thanks in advance. Rudolf ------------- Rudolf Kiralj Department of Materials Science and Electronics Rudjer Boskovic Institute Bijenicka 54 10 000 Zagreb Croatia e-mail: kiralj@olimp.irb.hr From ma_thompson@ccmail.pnl.gov Mon Oct 23 13:13:37 1995 Received: from pnl.gov for ma_thompson@ccmail.pnl.gov by www.ccl.net (8.6.10/950822.1) id NAA10920; Mon, 23 Oct 1995 13:01:02 -0400 From: Received: from ccmail.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HWRXOZIOK08Y4WPY@pnl.gov>; Mon, 23 Oct 1995 10:00:38 -0700 (PDT) Date: Mon, 23 Oct 1995 09:58 -0700 (PDT) Subject: Re: CCL:porphyrin-protein interactions... To: chemistry@www.ccl.net, chemistry-request@www.ccl.net Message-id: <01HWRXOZJWTU8Y4WPY@pnl.gov> MIME-version: 1.0 Content-transfer-encoding: 7BIT See: "Excited States of the Bacteriochlorophyll-b Dimer of Rhodopseudomonas viridis: A QM/MM Study of the Photosynthetic Reaction Center that Includes MM Polarization" M. A. Thompson and G. K. Schenter. J. Phys. Chem. vol 99, p 6374 (1995). (and references therein). Mark Thompson _______________________________________________________________________________ Subject: CCL:porphyrin-protein interactions... From: chemistry-request@www.ccl.net at -SMTPlink Date: 10/20/95 5:58 PM Greetings! Has anyone out there modelled porphyrin-protein interactions? I would also appreciate any citations on experimental work that deals with such interactions at the structural level. Cheers -raman -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ C.S.RAMAN _/ _/ Department of Biochemistry _/ _/ University of Texas Health Science Center _/ _/ 7703 Floyd Curl Drive _/ _/ San Antonio, TX 78284-7760 _/ _/ USA _/ _/ _/ _/ Tel: (210) 567-6623 _/ _/ Fax: (210) 567-6595 _/ _/ E-mail: raman@bioc01.uthscsa.edu _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ How can it be that mathematics, a product of human thought _/ _/ independent of experience, is so admirably adapted to the _/ _/ objects of reality? -Albert Einstein _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: raman@bioc01.uthscsa.edu -- Original Sender From: Address: raman@bioc01.uthscsa.edu 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 mark_hanning-lee@QMAIL2.AERO.ORG Mon Oct 23 11:16:23 1995 Received: from aero.org for mark_hanning-lee@QMAIL2.AERO.ORG by www.ccl.net (8.6.10/950822.1) id LAA08491; Mon, 23 Oct 1995 11:16:21 -0400 Received: from qmail2.aero.org ([130.221.132.47]) by aero.org with SMTP id <111123-1>; Mon, 23 Oct 1995 08:15:36 -0700 Message-ID: Date: Mon, 23 Oct 1995 09:18:30 -0700 From: "Mark Hanning-Lee" Subject: Franck-Condon program respo To: "Compchem List" , "Moto" Last week I asked for information about Franck-Condon programs. Here are the responses. Thanks Mary, Ernest, and Robert! Mark Printed: 10/17/95 Topic: RE>CCL:G:Franck-Condon factors? From: MARYJO@neu.edu ( 10/17/95 ) We have a home-made program that does just what you want. The reference is: A.M. Halpern, M.J. Ondrechen, L.D. Ziegler, J Am. Chem. Soc., 108, 3907-3912 (1986). There are a couple of versions of the program. Art Halpern at Indiana State, Terre Haute, has one. We also have one. Halpern's version probably does more. Ours has been used recently, by my student Leo Murga. (leonel@neu.edu). I know that he has gotten it to work. However, like all home-made programs, it is not as user-friendly as a commercial one. We have both source and executable. Contact Leo. He has the most current version of the code. Mary Jo Ondrechen ------------------ RFC822 Header Follows ------------------ From: MARYJO@neu.edu From: "Ernest Friedman-Hill" Subject: Re: CCL:G:Franck-Condon factors? We used the Zare programs in Bob Field's group at MIT (in my former life as a spectroscopist.) They are just as full-featured as LeRoy's; one needs to first run Zare's RKR program to calculate potential curves from the vibronic data; these curves become input to the FCF program. I am including the two zare programs and an input deck for each with one caveat: You can't ask me for help on using them! [FORTRAN code and input decks deleted] Printed: 10/18/95 Topic: RKR_Program From: Robert J. Le Roy "leroy@theochem.uwaterloo.ca" ( 10/18/95 ) ======================================================================== I am pleased to provide you with my updated computer program for performing a first-order RKR inversion of diatomic molecule vibration-rotation data to yield an effective potential energy curve. Supplementary documentation is available in the form of a program manual, University of Waterloo Chemical Physics Research Report CP-425 (March 1992), by R.J. Le Roy. If your original request did not do so, please send me your postal address if you wish to receive the program manual too. This message is followed by two additional mail files, one containing the program itself and one containing a sample data file. The program is written in FORTRAN and has run successfully on a number of machines, including IBM (mainframe), VAX'en, and SUN and Silicon Graphics UNIX systems. The I/O is implemented via explicit READ(5,xxx) and WRITE(6,xxx), WRITE(7,xxx), etc., statements, so those on UNIX systems may have to use "setenv" commands to connect the channels 5, 6, 7, etc. to the appropriate files. There are no charges associated with distribution or use of this program, but its use should be acknowledged by reference to the report mentioned above. I will be pleased to receive information regarding apparent or real malfunctions, but can not promise immediate response. However, the programs should be fairly robust, and are fairly extensively commented internally. Printed: 9/13/95 Topic: Schrodinger-Solvers From: Robert J. Le Roy ( 9/13/95 ) ======================================================================== I am pleased to provide you with a copy of Version 6.0 of my bound-->bound matrix element and effective one-dimensional (radial) Schrodinger solving program LEVEL. Supporting documentation is available in the form of a printed manual, University of Waterloo Chemical Physics Research Report CP-555 (September 1995), by R.J. Le Roy, which also serves as the primary reference for this program, and should be acknowledged in publications of work which use it. If your original request did not do so, please send me your postal address if you wish to receive the program manual too. The program is written in FORTRAN and has run successfully on a number of different machines, including IBM (mainframe), VAX'en, RISC-based SUN, DEC, IBM and Silicon Graphics UNIX systems, and on PC's. The I/O is implemented via explicit READ(5,xxx) and WRITE(6,xxx), WRITE(7,xxx), etc., statements, so those on UNIX systems may have to use "setenv" commands to connect the channels 5, 6, 7, etc. to the appropriate files. Because of the size of the program, in order to avoid straining mailers it will be sent out in 3 segments, plus a separate sample data file. I will be pleased to receive information regarding apparent or real malfunctions, but can promise no immediate response. However, the programs should be fairly robust, and are fairly extensively commented internally. Note that a companion program for treating bound-->continuum photodissociation or predissociation phenomena is also available. It is called BCONT, and its capabilities are outlined in an article in Computer Physics Communications 52, 383-395 (1989) and in the program manual University of Waterloo Chemical Physics research Report CP-329R**3 (1993), by R.J. Le Roy. Much of the discussion of numerical methodology given there also applies to LEVEL. ======================================================================== Robert J. Le Roy Phone: (519)888-4567, ext. 4051 Professor of Chemistry FAX: (519)746-0435 University of Waterloo e-mail: leroy@uwaterloo.ca Waterloo, Ontario N2L 3G1, Canada ************************************************************** ------------------ RFC822 Header Follows ------------------ From: leroy@theochem.uwaterloo.ca (Robert J. Le Roy) Dr. Mark A. Hanning-Lee | Tel: (310) 336 2835 The Aerospace Corporation | FAX: (310) 336 7680 PO Box 92957, M5-754 | Los Angeles CA 90009-2957 | Email: mark_hanning-lee@qmail2.aero.org USA From frank@theory8.sci.uniroma1.it Mon Oct 23 14:28:47 1995 Received: from theory8.sci.uniroma1.it for frank@theory8.sci.uniroma1.it by www.ccl.net (8.6.10/950822.1) id OAA13255; Mon, 23 Oct 1995 14:27:45 -0400 Received: by theory8.sci.uniroma1.it; (5.65/1.1.8.2/07Nov94-0249PM) id AA02351; Mon, 23 Oct 1995 19:26:29 +0100 Date: Mon, 23 Oct 1995 19:26:29 +0100 From: Frank Schneider Message-Id: <9510231826.AA02351@theory8.sci.uniroma1.it> To: chemistry@www.ccl.net, vicpaul@ibm.net Subject: Re: CCL:Comp. Chem. in Rome Contact FAG1@ITCASPUR.CASPUR.IT (F. A. Gianturco / University La Sapienza, Chair of Quantum Chemistry). Cheers, Frank From dimitris@3dp.com Mon Oct 23 15:13:40 1995 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.6.10/950822.1) id PAA14572; Mon, 23 Oct 1995 15:04:39 -0400 Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA06044; Mon, 23 Oct 95 15:07:14 -0400 Received: by europa.3dp.com (931110.SGI) id AA01754; Mon, 23 Oct 95 15:03:11 -0400 From: "Dimitris Agrafiotis" Message-Id: <9510231503.ZM1752@europa.3dp.com> Date: Mon, 23 Oct 1995 15:03:11 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@www.ccl.net Subject: Neural Nets in Chemistry Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Has anyone done a recent literature search on chemical applications of neural networks? If so, can they share the results? Thanks, -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com Principal Research Scientist | tel: (610) 458-6045 3-Dimensional Pharmaceuticals, Inc. | fax: (610) 458-8249 665 Stockton Drive, Suite 104 Exton, PA 19341 From chpajt@bath.ac.uk Mon Oct 23 15:28:40 1995 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/950822.1) id PAA14876; Mon, 23 Oct 1995 15:16:41 -0400 Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Mon, 23 Oct 1995 18:38:48 +0000 Date: Mon, 23 Oct 1995 18:38:11 +0000 (GMT) From: A J Turner To: chpajt@bath.ac.uk cc: CHEMISTRY@www.ccl.net Subject: Xmol - found In-Reply-To: <9510050636.AA10113@parcom.parcom.ernet.in> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! ftp.msc.edu in pub/xmol has a version that works just fine. Thanks to all Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+