From monceau@oceane.cict.fr Fri Jan 26 03:37:20 1996 Received: from oceane.cict.fr for monceau@oceane.cict.fr by www.ccl.net (8.6.10/950822.1) id DAA11004; Fri, 26 Jan 1996 03:31:48 -0500 Received: from [] ([193.48.178.48]) by oceane.cict.fr (8.6.9/8.6.9) with SMTP id JAA04258 for ; Fri, 26 Jan 1996 09:30:54 +0100 Message-Id: <199601260830.JAA04258@oceane.cict.fr> Sender: From: "Daniel Monceau" To: CHEMISTRY@www.ccl.net Date: Fri, 26 Jan 1996 09:32:22 +1 Subject: post doc Reply-to: Daniel.Monceau@cict.fr Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) ************** * Postdoctoral Position * ************** EC project: Human Capital and Mobility on High Temperature Corrosion Testing Location : Toulouse - France Salary : about 12000 FF. after charges and social security. This position is available now and for a duration of 12 or 16 months Contact : Daniel Monceau ENSCT URA 445 CNRS 118 route de Narbonne 31077 TOULOUSE FRANCE tel.: (33) 61-17-56-61 fax: (33) 61-17-56-00 e-mail: MONCEAU@CICT.FR Candidate: The candidate must have a European community nationality (but not French). He/she should know about one or several of the following analysis techniques: SEM/EDAX, XRD, TEM, metallography, thermogravimetry. The candidate does not need to be specialised in high temperature corrosion, the position is opened to PhD in metallurgy, chemistry, physics, materials science. French speaking is welcomed but not compulsory. Toulouse, the "pink city", is a very nice place in the French south-west with a lot of motivations to learn fast some basics of French language ! Subject: The work in Toulouse with Prof. Bernard Pieraggi concerns the role of interfaces in high temperature corrosion. This project is conducted as well on model materials and on superalloys used mainly for aeronautics applications (Toulouse is a centre for Space and Aeronautics Industries). The current study is the interfacial effects of reactive elements (REE) on the growth of oxide scales. It has been shown that Ca or Sr could retard the growth of NiO on nickel. The postdoc will conduce more experiments on this topic in order to clarify the role of these additions and will work on the modelisation of this phenomenon. Ref.: The role of interface dislocations and ledges as sources/sinks for point defects in scaling reactions, J.P.Hirth, B. Pieraggi, R.A.Rapp, Acta Metall. Mater., vol. 43, 3, pp. 1065-1073, 1995. Interfacial scaling reactions and the reactive element effect, B.Pieraggi, R.A.Rapp, Materials at high temperatures, vol. 12, 2-3, 1994. Chromia scale growth in alloy oxidation and the reactive element effect, B.Pieraggi, R.A.Rapp, Journal of the electrochemical society, vol. 140, 10, 1993. _________________________________________________________ Daniel Monceau lab. Met. Phys. ENSCT - URA 445 CNRS 118 route de Narbonne F-31 077 TOULOUSE FRANCE phone: (33) 61-17-56-61 fax: (33)61-17-56-00 _________________________________________________________ From toukie@zui.unizh.ch Fri Jan 26 06:07:31 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id GAA12226; Fri, 26 Jan 1996 06:00:05 -0500 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA18847; Fri, 26 Jan 96 11:59:53 +0100 X-Nupop-Charset: Swiss Date: Fri, 26 Jan 1996 13:00:36 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <46836.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: ? re molecular imaging Dear Colleagues; I am working with a Sybyl .mol2 file under DOS (file extension ".mol") which consists of a set of _disembodied_ (i.e., non-bonded) atoms floating in space. So far I have been unable to visualise this file using PCModel for Windows, HyperChem for Windows, or MOL2MOL for Windows, but I have succeeded in visualising it with RasMol 2.4 for Windows. I wish to obtain a stereo- scopic picture of this arrangement of atoms in space, but RasMol 2.4 only al- lows you to export in a limited number of _non-chemical_ formats such as ..bmp and .gif. Therefore, does anyone know of a mechanism whereby I might convert a .bmp or .gif image into one that can be visualised by PCModel, HyperChem, or MOL2MOL so that I can use one of these programmes to generate (and print) a stereoscopic image of this set of disembodied atoms? I might add that Babel for DOS rejects this .mol file consisting of disembodied atoms. Thanks in advance to all responders. Sincerely, S. Shapiro Zuerich toukie@zui.unizh.ch From val@nmr1.ioc.ac.ru Fri Jan 26 08:22:23 1996 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.6.10/950822.1) id IAA13042; Fri, 26 Jan 1996 08:16:12 -0500 Received: from [193.233.3.134] by nmr1.ioc.ac.ru with SMTP (WG7Jv1.07b+CWRU/BIOCv1.93) id AA10712 ; Fri, 26 Jan 96 16:15:48 MST Date: Fri, 26 Jan 96 16:15:16 +0300 From: "Valentin P Ananikov" Message-Id: <69965.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: Metallocomplexes geomtry optimization Dear Netter, I am looking for some programs(for IBM PC) for geometry optimization of metallocomplexes with 'sigma' and 'pi' bonds: - [Me-CH=CHR(Hal)n] Hal=Cl,I; Me= platinum group metal (sigma vinyl complexes.) - [Me- - - C=C-C=C(Hal)n] ( pi complexes of platinum group metals with substituted dienes). Also I will be thankful to you if you let me know the references that contain X-ray data and Quantum chemistry results for complexes of that kind. Many thanks in advance. Regards, Valentin P.Avanikov Institute of Physical Organic & Coal Chemistry R. Luxembourg str.70 Ukraine e-mail: val@nmr1.ioc.ac.ru From newhoir@duc.auburn.edu Fri Jan 26 10:52:26 1996 Received: from mallard.duc.auburn.edu for newhoir@duc.auburn.edu by www.ccl.net (8.6.10/950822.1) id KAA15040; Fri, 26 Jan 1996 10:48:04 -0500 Received: by mallard.duc.auburn.edu (5.x/SMI-SVR4) id AA06546; Fri, 26 Jan 1996 09:48:00 -0600 Date: Fri, 26 Jan 1996 09:48:00 -0600 From: newhoir@duc.auburn.edu (Irene Newhouse) Message-Id: <9601261548.AA06546@mallard.duc.auburn.edu> To: chemistry@www.ccl.net Subject: CCL: G94: IRC output in internals? The output from IRC computations done with Gaussian 94 rev C.3 seems to be in cartesian coordinates even if I do the IRC in internals. I'd much rather have the output in internal coordinates: is this possible? Thanks for your help! Irene Newhouse newhoir@mail.auburn.edu From toukie@zui.unizh.ch Fri Jan 26 11:02:04 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id KAA15023; Fri, 26 Jan 1996 10:47:10 -0500 From: Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA02390; Fri, 26 Jan 96 16:47:00 +0100 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA51378; Fri, 26 Jan 1996 15:45:23 +0100 Message-Id: <9601261445.AA51378@rzurs3.unizh.ch> Subject: Seeking RasMol FTP site To: chemistry@www.ccl.net Date: Fri, 26 Jan 1996 15:45:23 +0100 (MET) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Content-Length: 303 Dear Colleagues, I am seeking an FTP site (not a WWW site) from which I might be able to download a copy of RasMol 2.6 (or else RasMol 2.5). If anyone can send me de- tails (FTP site address, subdirectory, file name), I would be most grateful. Sincerely, S. Shapiro Zuerich toukie@zui.unizh.ch From jsb2@camsci.com Fri Jan 26 11:06:21 1996 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.6.10/950822.1) id KAA14995; Fri, 26 Jan 1996 10:44:10 -0500 From: Date: Fri, 26 Jan 96 10:43:07 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA27120; Fri, 26 Jan 96 10:43:07 EST Message-Id: <9601261543.AA27120@camsci.com> To: chemistry@www.ccl.net, toukie@zui.unizh.ch Subject: Re: CCL:? re molecular imaging Cc: CHMINF-L@IUBVM.UCS.INDIANA.EDU > I am working with a Sybyl .mol2 file under DOS (file extension ".mol") >which consists of a set of _disembodied_ (i.e., non-bonded) atoms floating in >space. So far I have been unable to visualise this file using PCModel for >Windows, HyperChem for Windows, or MOL2MOL for Windows, but I have succeeded >in visualising it with RasMol 2.4 for Windows. I wish to obtain a stereo- >scopic picture of this arrangement of atoms in space, but RasMol 2.4 only al- >lows you to export in a limited number of _non-chemical_ formats such as > ..bmp and .gif. Therefore, does anyone know of a mechanism whereby I might >convert a .bmp or .gif image into one that can be visualised by PCModel, >HyperChem, or MOL2MOL so that I can use one of these programmes to generate >(and print) a stereoscopic image of this set of disembodied atoms? Wouldn't it be simpler to just load it into Chem3D directly and create the stereoscopic views there, rather than going through all the other file formats? Chem3D will add the bonds back in for you, too if you want. Information about Chem3D (including demo versions for Mac and Windows) is available from http://www.camsoft.cmm Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From huang@mazda.wavefun.com Fri Jan 26 12:22:27 1996 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by www.ccl.net (8.6.10/950822.1) id MAA16702; Fri, 26 Jan 1996 12:19:48 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA04261; Fri, 26 Jan 96 09:20:03 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma004259; Fri Jan 26 09:19:56 1996 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA20605; Fri, 26 Jan 96 09:19:24 -0800 From: "Wayne Huang" Message-Id: <9601260919.ZM20603@mazda.wavefun.com> Date: Fri, 26 Jan 1996 09:19:23 -0800 In-Reply-To: "John R. Nash" "CCL:From one structure to another" (Jan 24, 1:14pm) References: <199601241914.NAA130594@audumla.students.wisc.edu> Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: "John R. Nash" , CHEMISTRY@www.ccl.net Subject: Re: CCL:From one structure to another Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Jan 24, 1:14pm, John R. Nash wrote: > Subject: CCL:From one structure to another > I am seeking a utility that will take as input the cartesian coordinates > of compounds A and B and generate x number of intermediate structures in > between the two by interpolation (i.e. morphing from one structure to the > other). I know that some packages will do this sort of thing for "linear > synchronous transit" calculations, but I need the input files for a > computation where this is not included. (The molecule is way too big for > GAUSSIAN... could the program perhaps be convinced to calculate the > coordinates w/o running the qm calculation on them?) This seems like an > simple enough utility to write, but my guess is that it must have been done > by someone... Seems you want to a dynamic constrain exercise. Coordinate driving which allow one to generate a list of molecule by promoting its geometrical parameters (can be more than one simultaneously or in sequence) of a single structure, but this requires optimization of some sort, at least MM. --Wayne -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From lawson@argus.cem.msu.edu Fri Jan 26 12:37:27 1996 Received: from argus.cem.msu.edu for lawson@argus.cem.msu.edu by www.ccl.net (8.6.10/950822.1) id MAA16801; Fri, 26 Jan 1996 12:30:00 -0500 From: Received: from bohr.cem.msu.edu by argus.cem.msu.edu via ESMTP (950215.SGI.8.6.10/940406.SGI) for id MAA10241; Fri, 26 Jan 1996 12:30:34 -0500 Received: by bohr.cem.msu.edu (940816.SGI.8.6.9/) for chemistry@www.ccl.net id MAA26180; Fri, 26 Jan 1996 12:30:41 -0500 Date: Fri, 26 Jan 1996 12:30:41 -0500 Message-Id: <199601261730.MAA26180@bohr.cem.msu.edu> To: chemistry@www.ccl.net Subject: g92 quadrupole moments? I would like to compare quadrupole moments computed by Gaussian92/DFT with moments computed by another code. Gaussian however, does not compute a non-traceable quadrupole moment for a homonuclear diatomic. (I believe some matrix rotation is required to give me a 'Buckingham type' traceless quadrupole, but I am not sure.) Is there anybody out there who knows how to transform 'g92' quadrupole moments to traceless quadrupole moments? Thanks Much! Dan Lawson lawson@bohr.cem.msu.edu From gmercier@helix.nih.gov Fri Jan 26 13:52:27 1996 Received: from helix.nih.gov for gmercier@helix.nih.gov by www.ccl.net (8.6.10/950822.1) id NAA17690; Fri, 26 Jan 1996 13:44:41 -0500 Received: from [128.231.66.71] (ppc71.od.nih.gov [128.231.66.71]) by helix.nih.gov (8.6.12/8.6.12) with SMTP id NAA17878 for ; Fri, 26 Jan 1996 13:44:38 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 26 Jan 1996 14:56:33 -0500 To: chemistry@www.ccl.net From: gmercier@helix.nih.gov (Gustavo A. Mercier, Jr.) Subject: ADF 2.x on IRIX4.05f R4K Installation Problems Hi! I am trying to test ADF 2.x on an old system. Unfortunately, I had problems installing the software and running the samples. After some playing around with options, I was able to compile the software, but I get a cryptic ADF error message. Unfortunately, the machine is stand - alone, and before I try some maneuvers to give the ADF people access, I would like to know: Has anybody had any success mounting and running ADF 2.x on an SGI R4000 running IRIX4.05f? Thanks Gus Mercier, Jr NIH - LDRR gmercier@helix.nih.gov From elewars@alchemy.chem.utoronto.ca Fri Jan 26 14:52:28 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id OAA18757; Fri, 26 Jan 1996 14:47:48 -0500 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.1/8.7.1) id OAA08182 for chemistry@www.ccl.net; Fri, 26 Jan 1996 14:47:41 -0500 (EST) Date: Fri, 26 Jan 1996 14:47:41 -0500 (EST) From: "E. Lewars" Message-Id: <199601261947.OAA08182@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: STEREO PICTURE FROM CARTESIANS 1996 Jan 26 Hello, There was a recent query about getting a stereo image from a set of "disembodied atoms", evidently Cartesians with no connectivity (no bonds specified). The program MolWin, for IBM compatible PC's, will accept Cartesians and give a mono or stereo picture. It will also accept Gaussian output (G92; G94 output may have to be modified) and, for freq jobs, animate vibrations. The pictures can be exported to WordPerfect, annotated and printed. MolWin was written by Dr Pavel Ganelin of the Catholic University of America, 48ganelin@cua.edu It should be obtainable from oak.oakland.edu/simtel/win3/chem/molwin23.zip E. Lewars ==== From vuckovic@hyper.com Fri Jan 26 15:07:40 1996 Received: from www.hyper.com for vuckovic@hyper.com by www.ccl.net (8.6.10/950822.1) id OAA18936; Fri, 26 Jan 1996 14:59:01 -0500 Received: (from vuckovic@localhost) by www.hyper.com (8.6.12/8.6.12) id PAA17702 for chemistry@www.ccl.net; Fri, 26 Jan 1996 15:05:45 -0500 From: Dragan Vuckovic Message-Id: <199601262005.PAA17702@www.hyper.com> Subject: HyperChem Workshop - California To: chemistry@www.ccl.net Date: Fri, 26 Jan 1996 15:05:43 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 4452 Hypercube, Inc. presents an Introductory HyperChem Workshop on Computational Chemistry April 10 -12, 1996 Ready Serve Computer Center Santa Clara, California, USA HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem and other Hypercube's products, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is $995 US (Academic and Government discount price is $795 US). For early registration (before March 15) the price is $925 US ($725 US - academic). This covers the cost of course materials, coffee, lunches, and a PC to work on for the duration of the course (each participant will have his/her own machine). The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the Ready Serve Computer Center, 5201 Great America Parkway, Suite 355, Santa Clara, California, USA. A map and a list of nearby reasonably-priced hotels will be sent to all participants upon registration. The participants are expected to make their own travel and accommodation arrangements. Registration To register for the Workshop, please complete the form and return as soon as possible to: Dr. Dragan Lj. Vuckovic Hypercube, Inc. Unit 7, 419 Phillip Street Waterloo, Ont. Canada N2L 3X2 e-mail: vuckovic@hyper.com Tel. (519) 725-4040 Fax: (519) 725-5193 Registration Form HyperChem Workshop on Computational Chemistry Santa Clara, California, USA April 10-12, 1996 Please reserve ____ spaces for the above workshop. NAME _______________________________________________________ ORGANIZATION _______________________________________________ POSITION ___________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. NO. _______________________ FAX NO. ___________________ Fees payable in advance: I enclose a check for $__________ US Please make your check payable to Hypercube, Inc. Please invoice me: Purchase Order Number __________________ VISA Card No: ____________________________ Exp. Date: _________ Cardholder: ________________________________ Amount $________US SIGNATURE _____________________________ DATE ___________________ *Cancellation: If a participant cancels on or before March 27th (two weeks before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after March 27, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 From MOMOT@CCIT.ARIZONA.EDU Fri Jan 26 16:52:29 1996 Received: from azure.CCIT.Arizona.EDU for MOMOT@CCIT.ARIZONA.EDU by www.ccl.net (8.6.10/950822.1) id QAA20560; Fri, 26 Jan 1996 16:47:58 -0500 Received: from CCIT.ARIZONA.EDU by CCIT.ARIZONA.EDU (PMDF V5.0-5 #2381) id <01I0GX6FQG0G9QVCUV@CCIT.ARIZONA.EDU>; Fri, 26 Jan 1996 14:41:02 -0700 (MST) Date: Fri, 26 Jan 1996 14:41:02 -0700 (MST) From: momot@CCIT.ARIZONA.EDU Subject: Re: CCL:Mobility paradox In-reply-to: <9601180918.AA20536@otto.mpimf-heidelberg.mpg.de> To: Eberhard von Kitzing Cc: Computational Chemistry List Message-id: X-Envelope-to: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT > left hand side and right hand side > > cations jC(left) = + F mu1 E cC and jC(right) = + F mu2 E cC > > anions jA(left) = - F mu2 E cA and jA(right) = - F mu1 E cA > > where F is Faraday's constant. But this implies jC(left) != jC(right) and > jA(left) != jA(right) which violates the particle conservation law. I would For jC(left), it's cC on the right side For jC(right), cC on the left As the current is turned on, the "right" and "left" concentrations change until the two fluxes become equal (i.e. stationary situation is established). (I am sure it's more complex in reality, you may never actually reach the steady state). -- Konstantin Momot From local%rupley.UUCP@cs.arizona.edu Fri Jan 26 19:22:31 1996 Received: from optima.cs.arizona.edu for local%rupley.UUCP@cs.arizona.edu by www.ccl.net (8.6.10/950822.1) id TAA21985; Fri, 26 Jan 1996 19:15:08 -0500 Received: from rupley.UUCP by optima.cs.arizona.edu (5.65c/15) via UUCP id AA15382; Fri, 26 Jan 1996 17:15:05 MST Received: by rupley.UUCP (911016.SGI/911001.SGI) for arizona!www.ccl.net!CHEMISTRY id AA28454; Sat, 27 Jan 96 00:14:56 GMT Date: Sat, 27 Jan 96 00:14:56 GMT From: local%rupley.UUCP@cs.arizona.edu (John Rupley) Message-Id: <9601270014.AA28454@rupley.UUCP> To: CHEMISTRY@www.ccl.net Subject: Online doccument defining polypeptide dihedrals Cc: rupley!local@cs.arizona.edu Reply-To: rupley@cs.arizona.edu I would be grateful if someone would point me to preferably online documentation giving the standards (IUPAC?) specifying the atom quadruples for polypeptide dihedrals. This is not entirely trivial, since the order of the atoms defines positive rotation of the dihedral, and for some (e.g. proline N-CD or CD-N?) the choice is not clear. Thanks, John Rupley rupley@cs.arizona.edu From wally@CompChem.com Fri Jan 26 20:52:32 1996 Received: from vp.netgate.net for wally@CompChem.com by www.ccl.net (8.6.10/950822.1) id UAA22605; Fri, 26 Jan 1996 20:38:23 -0500 Received: from p90 (d15.netgate.net [205.214.160.47]) by vp.netgate.net (8.6.12/8.6.9) with SMTP id RAA28348; Fri, 26 Jan 1996 17:56:10 -0800 Message-Id: <2.2.32.19960127013753.002e35e4@ng.netgate.net> X-Sender: wally@ng.netgate.net X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 26 Jan 1996 17:37:53 -0800 To: rupley@cs.arizona.edu From: "Walter E. Reiher III" Subject: Re: CCL:Online doccument defining polypeptide dihedrals Cc: CHEMISTRY@www.ccl.net At 12:14 AM 1/27/96 GMT, John Rupley wrote: > >I would be grateful if someone would point me to preferably online >documentation giving the standards (IUPAC?) specifying the atom >quadruples for polypeptide dihedrals. This is not entirely trivial, >since the order of the atoms defines positive rotation of the dihedral, >and for some (e.g. proline N-CD or CD-N?) the choice is not clear. I'd also like to know about an online version of this, but the standard paper version is of course: IUPAC-IUB Commission on Biochemical Nomenclature. Abbreviations and Symbols for the Description of the Conformation of Polypeptide Chains Biochemistry 9, 3471-3479 (1970) also published in J Biol Chem 245, 6489 (1970) J Mol Biol 52, 1 (1970) Wally ======================================================================== Walter E. Reiher III, Ph.D. Wally@CompChem.com CompChem Innovations Consulting in computational chemsitry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378