From nobes@theor.ch.cam.ac.uk Tue May 23 06:54:11 1995 Received: from ppsw3.cam.ac.uk for nobes@theor.ch.cam.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA09212; Tue, 23 May 1995 06:50:52 -0400 Received: from theor.ch.cam.ac.uk (actually host gmos.ch.cam.ac.uk) by mauve.csi.cam.ac.uk with SMTP-CAM (XTPP8.1) as ppsw.cam.ac.uk; Tue, 23 May 1995 11:45:03 +0100 Received: by theor.ch.cam.ac.uk (931110.SGI/930416.SGI) for @ppsw.cam.ac.uk:chemistry@ccl.net id AA14041; Tue, 23 May 95 11:45:06 +0100 From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Message-Id: <9505231045.AA14041@theor.ch.cam.ac.uk> Subject: Localized molecular orbitals To: chemistry@ccl.net Date: Tue, 23 May 1995 11:45:06 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 743 I am trying to determine the usefulness of molecular orbital localization. Could anyone please tell me if they use localized orbitals and, if so, for what purpose? I will summarize to the list if I get a response. Thanks, Ross Nobes -- +---------------------------------------------------------------------+ | Ross Nobes | | Department of Chemistry Phone: + 44 1223 336384 | | University of Cambridge Fax: + 44 1223 336362 | | Lensfield Road | | Cambridge CB2 1EW, UK E-mail: nobes@theor.ch.cam.ac.uk | +---------------------------------------------------------------------+ From sps%gamma.dou.dk@gamma.dou.dk Tue May 23 10:54:17 1995 Received: from gamma.dou.dk for sps%gamma.dou.dk@gamma.dou.dk by www.ccl.net (8.6.10/930601.1506) id KAA12409; Tue, 23 May 1995 10:46:37 -0400 Received: (from sps@localhost) by gamma.dou.dk (8.6.10/8.6.10) id QAA27512; Tue, 23 May 1995 16:46:25 +0200 Date: Tue, 23 May 1995 16:46:25 +0200 (METDST) From: "Forskningsadjunkt Stephan P.A. Sauer, Ph.D." To: CHEMISTRY@ccl.net Subject: rotational g-factor Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am looking for an experimental value of the rotational g-factor of SnH4 and PbH4. I am aware of the compilation of rotational g-factors by 1) Flygare and Benson, Mol. Phys. 20, 225 (1971) 2) Sutter and Flygare, Top. Cur. Chem. 63, 89 (1976) Are there any more recent reviews on this topic ? Thank you, Stephan Sauer E-mail : sps@gamma.dou.dk ----------------------------------------------- | Forskningsadjunkt Stephan P.A. Sauer, Ph.D. | | Chemistry Department, Odense University | | Campusvej 55, DK-5230 Odense M, Denmark | | Tel : +45-66158600 ext. 2587 | | Fax : +45-66158780 | | E-mail : sps@gamma.dou.dk | ----------------------------------------------- From toukie@zui.unizh.ch Tue May 23 11:09:21 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id KAA12743; Tue, 23 May 1995 10:58:50 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA20787; Tue, 23 May 95 16:58:38 +0200 X-Nupop-Charset: Swiss Date: Tue, 23 May 1995 16:58:31 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <61111.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Visualiser for BNL-PDB .ent files? Dear Colleagues; Does anyone know of a "visualiser" that will allow me to view the 3-D structure of a protein which I recently downloaded as a .ent file from the Protein Data Bank of the Brookhaven National Laboratory, or of a converter to transform this ASCII file into a .mol, .pdb, or other file that can be read using HyperChem for Windows? If so, kindly send details. Thanks to all responders in advance. Regards, (Dr.) S. Shapiro Inst. f. orale Mikrobiol. u. allg. Immunol. Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH Plattenstr. 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch P.-S.: Whilst I've got your attention, does anyone know of an FTP site from which the latest version of ISIS/Draw for Windows (_gratis_ for aca- demic users) can be downloaded? I don't have access to the WWW. From !rgab@trpntech.com Tue May 23 13:09:18 1995 Received: from netcomsv.netcom.com for !rgab@trpntech.com by www.ccl.net (8.6.10/930601.1506) id NAA16543; Tue, 23 May 1995 13:02:26 -0400 Received: from .UUCP by netcomsv.netcom.com with UUCP (8.6.12/SMI-4.1) id JAA23359; Tue, 23 May 1995 09:49:54 -0700 Message-Id: <199505231649.JAA23359@netcomsv.netcom.com> Date: 23 May 1995 09:34:17 -0800 From: "Richard Bone" Subject: Yugoslavia To: "CCL" Subject: Yugoslavia Thanks to everyone who improved my geography: i) The '.hr' suffix on the e-mail address from Zagreb, which I commented on in my topological indices summary, indeed refers to Croatia, but derives from the name for the country in the Croat language, "Hrvatska". ii) This seems to demonstrate that a lot of people read every minutiae of messages on CCL - even the summaries! Richard Bone __________________________________________________________ Richard G. A. Bone, PhD. Computational Chemist Terrapin Technologies, Inc. 750-H Gateway Blvd. South San Francisco CA 94080-7020 USA Tel. +1 (415) 244 9303 FAX +1 (415) 244 9388 E-mail rgab@trpntech.com From polowin@hyper.hyper.com Tue May 23 13:23:35 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id MAA16387; Tue, 23 May 1995 12:56:09 -0400 Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id MAA22654; Tue, 23 May 1995 12:43:47 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:toukie@zui.unizh.ch id AA07163; Tue, 23 May 95 12:44:44 -0400 Date: Tue, 23 May 95 12:44:44 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9505231644.AA07163@hyper.hyper.com> To: toukie@zui.unizh.ch Subject: Re: Visualiser for BNL-PDB .ent files? Cc: chemistry@ccl.net > Date: Tue, 23 May 1995 16:58:31 +0100 (MET) > From: "Hr Dr. S. Shapiro" > Subject: CCL:Visualiser for BNL-PDB .ent files? > > Does anyone know of a "visualiser" that will allow me to view the 3-D > structure of a protein which I recently downloaded as a .ent file from the > Protein Data Bank of the Brookhaven National Laboratory, or of a converter > to transform this ASCII file into a .mol, .pdb, or other file that can be > read using HyperChem for Windows? If so, kindly send details. HyperChem will read Protein Data Bank files directly, whether the file type is ".ent" or ".pbd" or anything else. (The official standard file type for a PDB file is ".ent".) You just have to specify that the PDB file filter should be used when reading the file. Depending on whether or not the file conforms to the normal specifications, one might need to use a script command such as "non-standard-pdb-names yes" to allow HyperChem to read the file correctly. This applies particularly to files with atom-name fields that are left-justified instead of right- justified. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From zhang@deimos.cber.nih.gov Tue May 23 14:54:17 1995 Received: from deimos.cber.nih.gov for zhang@deimos.cber.nih.gov by www.ccl.net (8.6.10/930601.1506) id OAA18820; Tue, 23 May 1995 14:52:19 -0400 Received: by deimos.cber.nih.gov (1.37.109.14/16.2) id AA269645144; Tue, 23 May 1995 14:52:24 -0400 Date: Tue, 23 May 1995 14:52:23 -0400 (EDT) From: Yuhong Zhang Subject: references for spring-bead model To: chemistry@ccl.net In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am looking for recently references (good recent review articles would be better) about the follow subjects: 1. molecular dynamics simulations based on spring-bead model for polymers or bioplymers? 2. theory and computation of "free volume" for polymers in liquid or glassy states. 3. computer simulations AND experiments of carboxylic acid at net liquid state or in solutions MD, LD, MC, ab inito, anything thermodynmical, NMR, any experiment I am particular interested in lauric acid (CH3(CH2)_12COOH) or smaller one like CH3(CH2)_6COOH) Many thanks in advance. Yuhong Zhang, Ph.D Biophysics Lab CBER, FDA Bethesda, MD 20892 (301) 435-1034 (310) 496-4684(fax) Zhang@deimos.cber.nih.gov From koike@hrl.hitachi.co.jp Tue May 23 20:09:20 1995 Received: from hitwide.hitachi.co.jp for koike@hrl.hitachi.co.jp by www.ccl.net (8.6.10/930601.1506) id UAA23847; Tue, 23 May 1995 20:03:26 -0400 Received: from hrlgw92.hrl.hitachi.co.jp ([133.144.129.254]) by hitwide.hitachi.co.jp (8.6.11+2.4W/3.3W9-htcgw) with ESMTP id JAA16699 for ; Wed, 24 May 1995 09:03:20 +0900 Received: (from koike@localhost) by hrlgw92.hrl.hitachi.co.jp (8.6.12+2.4W/3.3W9-hrl) id JAA23411 for chemistry@ccl.net; Wed, 24 May 1995 09:02:20 +0900 Date: Wed, 24 May 1995 09:02:20 +0900 From: Asako Koike Message-Id: <199505240002.JAA23411@hrlgw92.hrl.hitachi.co.jp> To: chemistry@ccl.net Subject: The extended AMBER forcefield for fluorine Dear netters, I search for parameters of F and graphite which uses the same functional form as AMBER. If anyone knows about these parameters, please repond to my Email address at koike@hrl.hitachi.co.jp Many thanks in advance, Asako Koike ________________________________________________________ Asako Koike The 1st Material Dept. Hitachi Research Laboratory Hitachi, Ltd. Tel:+81 294 52 5111 Fax :+81 294 52 7610 E-mail: koike@hrl.hitachi.co.jp ________________________________________________________