From noy@atc.atccu.chula.ac.th Sat Nov 25 11:07:44 1995 Received: from atc.atccu.chula.ac.th for noy@atc.atccu.chula.ac.th by www.ccl.net (8.6.10/950822.1) id KAA05030; Sat, 25 Nov 1995 10:58:26 -0500 Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA02624; Sat, 25 Nov 95 22:49:59 GMT From: noy@atc.atccu.chula.ac.th (Teerakiat Kerdcharoen) Message-Id: <9511252249.AA02624@atc.atccu.chula.ac.th> Subject: Transport Through Membrane To: chemistry@www.ccl.net Date: Sat, 25 Nov 1995 22:49:59 +0000 (WET) X-Mailer: ELM [version 2.4 PL20] Content-Type: text Content-Length: 685 Dear Netters, We are about to start a research work on Theoretical Investigations of Transport Phenomena Through Membrane. We will appreciate any folk providing us or point us to review literature in the field or resources on the internet. Thanks a lot in advance. Sincerely, Teerakiat ---------------------------------------------------------------------------- Teerakiat Kerdcharoen, Ph.D. Address: Department of Chemistry, Kasetsart University ,Bangkok E-mail: noy@atc.atccu.chula.ac.th Homepage: http://www-c724.uibk.ac.at/noy/ Research: Computer Assisted Molecular Design ----------------------------------------------------------------------------- From hcj@mazda.wavefun.com Sat Nov 25 18:07:50 1995 Received: from volvo.wavefun.com for hcj@mazda.wavefun.com by www.ccl.net (8.6.10/950822.1) id SAA08308; Sat, 25 Nov 1995 18:04:38 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA13593; Sat, 25 Nov 95 15:05:07 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma013591; Sat Nov 25 15:05:03 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA13906; Sat, 25 Nov 95 15:04:26 -0800 Date: Sat, 25 Nov 95 15:04:26 -0800 From: hcj@mazda.wavefun.com (Harry C. Johnson IV) Message-Id: <9511252304.AA13906@mazda.wavefun.com> To: hiroshi@U.Arizona.EDU Cc: CHEMISTRY@www.ccl.net In-Reply-To: (message from Hiroshi Ogura on Thu, 23 Nov 1995 21:23:22 -0700 (MST)) Subject: Re: CCL:Spartan: Fe parameters for semiempirical calculations? Reply-To: hcj@wavefun.com >>>>> "Hiroshi" == Hiroshi Ogura writes: Hiroshi> I would like to attempt semiempircal calculations (AM1 or Hiroshi> PM1) of iron porphyrin complexes with Spartan. Hiroshi> Unfortunately, our computer does not have the parameters Hiroshi> for iron. Could anybody please tell me if the parameters Hiroshi> are available somewhere? Thanks. If you have Spartan version 4.0 or later, you have the ability to perform semi-empirical calculations involving d-orbitals within PM3(tm) (transition metal). To retrieve the latest copy of parameters for PM3(tm), get the file: ftp://ftp.wavefun.com/pub/PARAMS/params.PM3D and copy this file into your main Spartan directory, or into your home directory, to affect only your personal calculations. To aid you in determining whether your copy is up to date, I include a list of the supported metals from the beginning of the file to compare against your own: # elements contained in this file: # # Titanium # Chromium # Manganese # Iron # Cobalt # Nickel # Copper # Zirconium # Molybdenum # Rhodium # Palladium # Gadolinium # Hafnium # Tantalum # Tungsten If you have any further questions, feel free to contact me, or send mail to support@wavefun.com. -Harry +-----------------------+------------------+-------------------------+ |Harry C. Johnson IV | ______________ | E-Mail: hcj@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | | |Suite 370 | \ \\/ | "Seems to me its all | |Irvine, CA 92715 | \/ | just chemistry" - RUSH | +-----------------------+------------------+-------------------------+