From chemistry-request@www.ccl.net Mon Nov 2 04:19:52 1998 Received: from chem.technion.ac.il (nimrod@chem.technion.ac.il [132.68.96.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA20454 Mon, 2 Nov 1998 04:19:48 -0500 (EST) Received: (from nimrod@localhost) by chem.technion.ac.il (8.6.11/8.6.6) id LAA03337; Mon, 2 Nov 1998 11:19:34 +0200 Date: Mon, 2 Nov 1998 11:19:34 +0200 (IST) From: Nimrod Moiseyev To: molecular-dynamics-news , chemistry@www.ccl.net cc: ch-l@techunix.technion.ac.il, chstu-l@techunix.technion.ac.il Subject: CCL:WORKSHOP: Resonance Phenomena in Chemical Physics Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by www.ccl.net id EAA20456 Institute of Advanced Studies in Theoretical Chemistry Technion ------------------------------------------------------- Winter-School and Workshop on Resonance Phenomena in Chemical Physics February 14 - 19, 1999 Technion City, Haifa, Israel ------------------------------------------------------- Program and Registration form: ----------------------------- http://www.technion.ac.il/technion/chemistry/IASTC/Mo/ List of invited speakers: ------------------------ Resonance Definitions and their Fingerprints in Observal Quantities (minicourses): Vitali Averbukh, Erkki Brandas, Eric Heller, Jürgen Korsch, William Miller, Nimrod Moiseyev ,Howard Taylor,Ilya Vorobeichik Different Computational Methods and Algorithms for Calculating Resonances: Claude Leforestier, Vladimir Mandelshtam, Danny Neuhauser, Hans-Dieter Meyer Theory of Resonance Phenomena in Chemical Physics: Lorenz Cederbaum, Stavros C. Farantos, R. B. Gerber, Peter Hanggi, Georges Jolicard, Pavel Jungwirth, Roland Lefebvre, Claude Leforestier, Evgueni Nikitin, Uri Peskin, Eli Pollak, Moshe Shapiro Experimental Manifestation of Resonance Phenomena: Eli Kolodney, Ron Naaman, Mark G. Raizen, Hana Reisler, Dan Ritter, Curt Wittig, Daniel Zajfman. Discussion: Theoretical Interpretation of the Experimental Results: Philip R. Certain From chemistry-request@www.ccl.net Mon Nov 2 06:27:01 1998 Received: from bastion.nmrc.ucc.ie (nmrc.ucc.ie [143.239.64.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA20763 Mon, 2 Nov 1998 06:26:54 -0500 (EST) Received: from odessa.nmrc.ucc.ie (odessa.nmrc.ucc.ie [143.239.64.65]) by bastion.nmrc.ucc.ie (8.9.1a/8.9.1) with ESMTP id LAA16701 for ; Mon, 2 Nov 1998 11:27:58 GMT From: Michael Nolan Message-Id: <199811021126.LAA18289@rennes.nmrc.ucc.ie> Subject: Peptide Rotation Barriers To: chemistry@www.ccl.net (ccl) Date: Mon, 2 Nov 1998 11:26:49 +0000 (GMT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Hello all, Thank you to all who amswered my question about rotation about a peptide link. I had thought that estimating the barrier using only single point calcs would not be valid. In particular, starting at the trans conformation and stepping along the torsion mentioned below, at 45^{o} one finds a barrier of over 700kCal/Mol, which indicates a poor geometry (B-LYP/6-31G*). With PCFF it is even worse...... However that was the only set of calculations I had the resources to carry out (we have one SGI O2 with a MIPS R10K 174MHz processor with 128MB RAM and 4GB disk and it runs flat out 24 hours a day) regards Michael ************************************************************************** Mr. Michael Nolan Materials Modelling Section, Advanced Materials and Technologies Group National Microelectronics Research Centre Lee Maltings, Prospect Row Cork IRELAND mail: mnolan@nmrc.ucc.ie Tel: + 353 21 90 4113 http://nmrc.ucc.ie/projects/ape/ http://nmrc.ucc.ie/groups/AMT/modellingRes.html ***EMRS Call for papers:*** http://nmrc.ucc.ie/groups/AMT/SympMain.html **************************************************************************** ************************************************************************************************** Original Question.... Dear all, I'm studying the link formed between p-aminophenol (AP) and p-hydroxybenzoic acid (HBA). The bond formed between the two molecules is the peptide link X O \ / \ / N-----C / \ / \ H X Now according to the biochemists the most stable conformation is the trans configuration (steric reasons etc etc) We computed a rotational barrier (trans->cis for HBA-AP), simply by stepping 15 degree incremenets along the torsion X-N-C-O and calculating single point energies (our resources are so meagre that we cannot do optimisations for each structure). We used B-LYP/6-31G* and also the PCFF force-field. B-LYP gave a large barrier (hundreds of kCal/mol) and the FF gave ridiculous results. At least we could see that the barrier to rotation from trans to cis is very high, which I guess you would expect. I have a couple of questions.... 1: Would it be in people's opinion valid to use PCFF for MD simulations of this system? Bearing in mind for HBA we used the PCFF force-field successfully and I guess we would like to be consistent in our use of force-field. 2: Is it valid to estimate the barrier to rotation around the peptide link only from single point calculations? 3: Has anyone looked at this barrier before? I have looked at a number of databases for AP and only got rubbish and a chemical abstracts search was none too successful. I would appreciate any refs. at all Summary as usual Thanking you for your time Michael **************************************************************************** Answer 1: From strasner@chem.ucla.edu Thu Oct 29 13:46:56 1998 Dear Micheal, a couple of years ago I was interested in peptides and computed rotational barriers. They are only semiempirical and there should be newer ab initio calculations. But it might give you an idea: "A semiempirical AM1, MNDO and PM3 study of the rotational barriers of various ureas, thioureas, amides and thioamides", M. Feigel, T. Strassner, J. Mol. Structure, 283 (1993) 33 - 48. Additionally concerning your questions: Single points are not acceptable, because you create unreasonable geometries. This is also the reason for the high barrier you got. The above mentioned paper gives you some idea about experimental gas phase NMR data of amides. The CAS search you mentioned should have provided above mentioned paper. Thomas Answer 2: From spoel@xray.bmc.uu.se Thu Oct 29 15:59:48 1998 Hi Michael, I've just been busy studying omega angles from MD simulations, and found in our force field (GROMOS) that the angles are roughly a gaussian distribution around 180 (sigma=16), with min and max roughly 120 to 240 degrees. I think this distribution maybe slightly too wide however. The transition from trans to cis is possible in the testtube however, especially for proline, but I think there are also some other examples of cis peptide bonds in the protein database (Ala?). Here are some refs: @Article{Ramachandran68, author = {G. N. Ramachandran and V. Sasisekharan}, title = {Conformation of Polypeptides and Proteins}, journal = {Advan. Protein Chem.}, year = 1968, volume = 23, pages = {283-437} } @Article{Eggleton85, author = {D. S. Eggleton and D. J. Hodgson}, title = {Intramolecular water bridge and a distorted trans peptide bond in the crystal structure of {$\alpha$}-{L}-glutamyl-{L}-aspartic acid hydrate}, journal = {Intern. J. Pept. Prot. Res.}, year = 1985, volume = 26, pages = {509-517} } @Article{HeadGordon91a, author = {T. Head-Gordon and M. Head-Gordon and M. J. Frisch and C. L. {Brooks III} and J. A. Pople}, title = {Theoretical study of blocked glycine and alanine peptide analogues}, journal = {J.Am. Chem.Soc.}, year = 1991, volume = 113, pages = {5989-5997} } @Article{Burton93a, author = {N. A. Burton and S. {S-L}. Chiu and M. M. Davidson and D. V. S. Green and I/ A/ Hillier and J. J. W. {McD}ouall}, title = {Rotation about the {C_N} bond in formamide: {A}n ab initio Molecular Oribital study of structure and Energetics in the gas phase and in solution}, journal = {J.Chem.Soc.Far.Trans}, year = 1993, volume = 89, pages = {2631-2635} } @Article{MacArthur96a, author = {M. W. Mac{A}rthur and J. M. Thornton}, title = {Deviations from Planarity of the Peptide Bond in Peptides and Proteins}, journal = {J.Mol.Biol.}, year = 1996, volume = 264, pages = {1180-1195} } Please post your results. Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Answer 3: From harrison@physics.phy.uab.edu Thu Oct 29 16:44:36 1998 Mr. Nolan, I recall having done something similar for peroxynitrite (OONO) some years back and found that the barrier obtained by just stepping through torsion angle was much larger (seem to recall an order of magnitude) than what we finally found by a transition state calculation. What seemed to be the culprit for the misleading result was that as one would go through various torsion angles, some of the other bond lengths would change when actual relaxation of the structure was allowed. In our case the extremely small cis-trans barrier was key to understanding some of the kinetics and the overall role of superoxide dismutase in ALS. See for example, J. M. Tsai, et.al. JACS 116, 4145(1994). Best Regards, Joe Harrison Dept. of Physics Univ. of Alabama at Birmingham Answer 4: From asmellie@combichem.com Thu Oct 29 16:57:02 1998 I see one problem immediately with this approach: As you step the torsions, one might expect internal bond angles to change. In particular, as VDW interactions rise as 1 / R^12, as two atoms get closer during the torsion rotation, internal bond angles are likely to open to relieve the VDW energy. Look at the example of the central torsion of butane: C1---C--(T)--C---C2 If T = 180, C1 and C2 are maximally distant and VDW energy in minimized If T = 0, C1 and C2 are closest and one or more of the internal C-C-C bond angles opens to relieve the strain. Hope this helps, --andrew Dr. Andrew Smellie, CombiChem Inc. 1804 Embarcadero Road, Palo Alto, CA 94303 Phone: (650)-842-0560 FAX: (650-842-0575 email: asmellie@combichem.com Answer 5: From soperpd@esvax.email.dupont.com Thu Oct 29 17:08:17 1998 Michael, Optimizing with PCFF in the trans position gives an energy of -46 kcal/mol and a C-N-C-C dihedral of 179 deg. Simply changing that dihedral to 0 deg and reoptimizing gives an energy of -44 kcal/mol and a dihedral of 21 deg. If the dihedral is constrained to zero degrees with a 1000 kcal/mol quadratic restraint the potential energy is still -44 kcal/mol. The phenyl rings must be free to rotate relative to the peptide bond. Paul Soper Answer 6: From fau@mailer.uni-marburg.de Fri Oct 30 16:56:24 1998 Dear Michael, concerning your 2nd question I think that single-point calcs on dihedrally modified geometries will lead to poor results. Due to the changing interaction of the CO-pi-bond with the N-lone-pair (and the NX and NH antibonding orbitals) I expect the molecular geometry to change substantially in NC bond length and to a lesser degree in: * CO bond length * XNC, HNC, NCO and NCX' bond angles Therefore I would prefer to do partial optimizations of the dihedrally modified geometries, thereby optimizing a few important geometry variables. To my limited knowledge force fields are parametrized against (typically experimental) minima and are therefore of limited use for non-minimum structures. To get an idea of the accuracy of your dihedrally modified geometry approach, you could compare the geometries and energies of a cis-conformer created by dihedral modification of the FF-optimized trans-conformer and a FF-optimized cis-conformer. Just my 0.02$, Stefan Stefan Fau Fachbereich Chemie der Philipps-Universität Marburg 35032 Marburg, Deutschland From chemistry-request@www.ccl.net Mon Nov 2 09:40:24 1998 Received: from ml-firewall.ml.wpafb.af.mil (ml-firewall.ml.wpafb.af.mil [134.131.90.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22298 Mon, 2 Nov 1998 09:40:23 -0500 (EST) Received: by ml-firewall.ml.wpafb.af.mil; id JAA15665; Mon, 2 Nov 1998 09:40:24 -0500 (EST) Received: from riker.ml.wpafb.af.mil(134.131.35.6) by ml-firewall.ml.wpafb.af.mil via smap (4.1) id xmaa15447; Mon, 2 Nov 98 09:39:34 -0500 Received: from Picard.ml.wpafb.af.mil (picard.ml.wpafb.af.mil [134.131.35.26]) by nsrhost.ml.wpafb.af.mil (8.8.6 (PHNE_14041)/8.8.6) with SMTP id JAA12725 for ; Mon, 2 Nov 1998 09:39:35 -0500 (EST) Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA15915; Mon, 2 Nov 98 09:39:31 EST Date: Mon, 2 Nov 1998 09:39:30 -0500 (EST) From: "Xianofeng . Duan MLBP CON" To: chemistry@www.ccl.net Subject: controls for x-y diagram? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all! can some one point out where I can find a freeware or shareware of active-X or OCX controls (or MFC) which can be integrated in a small VC++ program to plot x-y data? Thanks! **************************************** Xiaofeng Duan WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (937)255-9164 duanx@Picard.ml.wpafb.af.mil **************************************** From chemistry-request@www.ccl.net Mon Nov 2 10:32:40 1998 Received: from rs6.csrsrc.mi.cnr.it (rs6.csrsrc.mi.cnr.it [155.253.3.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA22913 Mon, 2 Nov 1998 10:32:35 -0500 (EST) Received: from rs5.csrsrc.mi.cnr.it (rs5.csrsrc.mi.cnr.it [155.253.3.35]) by rs6.csrsrc.mi.cnr.it (8.8.8/8.8.8) with ESMTP id QAA19404 for ; Mon, 2 Nov 1998 16:21:42 +0100 Received: (from dario@localhost) by rs5.csrsrc.mi.cnr.it (8.8.8/8.8.8) id QAA11285 for CHEMISTRY@www.ccl.net; Mon, 2 Nov 1998 16:13:06 +0100 Date: Mon, 2 Nov 1998 16:13:06 +0100 From: Dario Bressanini Message-Id: <199811021513.QAA11285@rs5.csrsrc.mi.cnr.it> To: CHEMISTRY@www.ccl.net Subject: Molecular beams review? Hi all! Can you suggest a good review (even a web page!) on molecular beams and/or reactive dynamics? thanks Dario Bressanini From chemistry-request@www.ccl.net Mon Nov 2 11:54:43 1998 Received: from mlfsilly.sci.kun.nl (mlfsilly.sci.kun.nl [131.174.177.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA29514 Mon, 2 Nov 1998 11:54:43 -0500 (EST) Received: (from gertvh@localhost) by mlfsilly.sci.kun.nl (980427.SGI.8.8.8/970903.SGI.AUTOCF) id SAA02774; Mon, 2 Nov 1998 18:52:58 GMT From: "Gert von Helden" Message-Id: <9811021852.ZM2773@mlfsilly.sci.kun.nl> Date: Mon, 2 Nov 1998 18:52:57 +0000 In-Reply-To: Dario Bressanini "CCL:Molecular beams review?" (Nov 2, 4:13pm) References: <199811021513.QAA11285@rs5.csrsrc.mi.cnr.it> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Dario Bressanini , CHEMISTRY@www.ccl.net Subject: Re: CCL:Molecular beams review? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit Hello, R.D. Levine, R.B. Bernstein, "Molecular Reaction Dynamics and Chemical Reactivity", Oxford University Press. G. Scoles (ed.), Atomic and Molecular Beam Methods, Oxford University Press (Vol. 1 and Vol. 2) Both books are excellent and almost a must have, if you (want to) work in that field. Hope that helps, Gert On Nov 2, 4:13pm, Dario Bressanini wrote: > Subject: CCL:Molecular beams review? > > Hi all! > > Can you suggest a good review (even a web page!) > on molecular beams and/or reactive dynamics? > > thanks Dario Bressanini > -- Gert von Helden Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands e-mail: gertvh@sci.kun.nl, phone: (+31) 24 3652179, fax: (+31) 24 3653311 From chemistry-request@www.ccl.net Mon Nov 2 13:13:21 1998 Received: from postal.ucc.uno.edu (postal.ucc.uno.edu [137.30.1.80]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA00312 Mon, 2 Nov 1998 13:13:02 -0500 (EST) Received: from slater (slater.chem.uno.edu [137.30.57.87]) by postal.ucc.uno.edu (PMDF V5.2-29 #33240) with SMTP id <0F1T0075B3RC9R@postal.ucc.uno.edu> for chemistry@www.ccl.net; Mon, 2 Nov 1998 12:09:12 -0600 (CST) Date: Mon, 02 Nov 1998 12:08:43 -0600 From: Howard Alper Subject: Parameterization Sender: heacm@slater.chem.uno.edu To: chemistry@www.ccl.net Cc: halper@uno.edu Message-id: <363DF52B.446B@uno.edu> Organization: University of New Orleans MIME-version: 1.0 X-Mailer: Mozilla 3.0 (X11; U; AIX 1) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Hi all, Well, my question regarding references for the use of Quantum methods to determine valence force field constants was quickly answered. Many thanks to Joerg Hill, Don Gregory, Matthew F Schlecht, David Reichert, and Craig Burkhart. Howard The longest set of references I received was: _______________________________________________________________________ "Derivation of Force Fields for Molecular Mechanics and Dynamics from ab initio Energy Surfaces," Maple, J. R.; Dinur, U.; Hagler, A. T. Proc. Natl. Acad. Sci. USA 1988 85 5350. "Derivation of Class II Force Fields. I. Methdology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules," Maple, J. R.; Hwang, M.-J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994 15 162. "Derivation of Class II Force Fields. 2. Derivation and Characterization of a Class II Force Field, CFF93, for the Alkyl Functional Group and Alkane Molecules," Hwang, M. J.; Stockfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994 116 2515. "Derivation of Class II Force Fields. III. Characterization of a Quantum Force Field for Alkanes," Maple, J. R.; Hwang, M.-J.; Stockfisch, T. P.; Hagler, A. T. Israel J. Chem. 1994 34 195. "On the Use of Quantum Energy Surfaces in the Derivation of Molecular Force Fields," Hagler, A. T.; Ewig, C. S. Comput. Phys. Commun. 1994 84 131. "Derivation of Class II Force Fields. V. Quantum Force Field for Amides, Peptides, and Related Compounds," Maple, J. R.; Hwang, M. -J.; Jalkanen, K. J.; Stockfisch, T. P.; Hagler, A. T. J. Comput. Chem. 1998 19 430. _______________________________________________________________________ -- Howard E. Alper, Ph.D. Dept. of Chemistry and The Advanced Materials Research Institute University of New Orleans New Orleans, LA 70148 504-280-7216 - Helping molecules find happiness for almost a 5th of a century. From chemistry-request@www.ccl.net Mon Nov 2 13:42:12 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA00573 Mon, 2 Nov 1998 13:42:11 -0500 (EST) Received: from Amnesix.UQSS.UQuebec.ca (Amnesix.UQSS.UQuebec.CA [192.77.51.5]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id NAA10776 for ; Mon, 2 Nov 1998 13:42:06 -0500 (EST) From: jianhui_wu@IAF.UQUEBEC.CA Received: from poste.iaf.uquebec.ca by Amnesix.UQSS.UQuebec.ca with SMTP (1.37.109.24/15.6) id AA081362126; Mon, 2 Nov 1998 13:42:06 -0500 Received: from ccMail by poste.iaf.uquebec.ca (ccMail Link to SMTP R8.10.00) id AA910032257; Mon, 02 Nov 98 13:44:19 -0500 Message-Id: <9811029100.AA910032257@poste.iaf.uquebec.ca> X-Mailer: ccMail Link to SMTP R8.10.00 Date: Mon, 02 Nov 98 13:47:44 -0500 To: Subject: Summary: Discover, water ``evaporates`` Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Description: "cc:Mail Note Part" Hi, A few days ago, I ask a question regarding water ``evaporates`` during MD using Discover. I would like to thank Dr. Fiona Case and Dr. Don Gregory for their help (their responses are pasted as follow). First of all, the water didn`t evaperates! ``As the water molecules wander out of the cell, their images re-enter the opposite side of the cell``. Since the InsightII tracks the original molecules only, it would give you a visual effect that some waters went out of the box. Re-imaging is done with Explicit Image model, but it is not done with Minimum Image model. Thanks a lot, JianHui Wu ******************************************************************************** ****************************** Hi Dr. Wu, You can find some helpful information on MSI's scientific support, FAQ web-site. First go to: http://www.msi.com/support/FAQ.html and select the InsightII Core area. There you will find a tutorial on creating your own solvent boxes, and within the "How to Equilibrate the box" portion of that tutorial, you'll find a discussion on how to treat the 'visual' effect of waters/images outside the box. Hope this helps! Don Gregory *************************************************************** Hello, The water didn't evaporate. Its just that the particular water molecules you are displaying on the screen (the ones that started in the central or parent cell of your simulation) diffused through the bulk material (through the images of the central cell that you are not displaying right now). If you don't want any diffusion to take place you could, ofcourse, run the simulation at a very low temperature - but then nothing else much would happen either :-) If you want to see all the atoms within the central cell there are options to display in this mode. The commands are a little different depending on which user interface you use to access Discover. If you are using Discover from the InsightII user interface you can use the Assembly/Cell_Display command to display a "packed cell". If you are using the Cerius2 user interface you can use change the display mode using the menus accessed from the Crystal-Builder menu card. Hope this helps Fiona Case ********************************************************************* EOF From chemistry-request@www.ccl.net Mon Nov 2 19:16:33 1998 Received: from cz2.chem.niu.edu (cz2.chem.niu.edu [131.156.9.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA06683 Mon, 2 Nov 1998 19:16:32 -0500 (EST) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA28409; Mon, 2 Nov 98 17:16:00 -0600 Received: from mp.cs.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA00413; Mon, 2 Nov 98 18:15:44 -0600 Received: from smb.chem.niu.edu by mp.cs.niu.edu with SMTP id AA20177 (5.67b/IDA-1.5 for <@cz.chem.niu.edu:CHEMISTRY@www.ccl.net>); Mon, 2 Nov 1998 09:04:42 -0600 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id JAA11785; Mon, 2 Nov 1998 09:03:10 -0600 Sender: smb@smb.chem.niu.edu Message-Id: <363DC9AD.41C6@smb.chem.niu.edu> Date: Mon, 02 Nov 1998 09:03:09 -0600 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: ECCC5 Now Available Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Fifth Computational Chemistry Conference (ECCC-5) is now running. All articles are available to the public. There are 71 articles covering a broad range of topics, showing the great diversity in our discipline. ECCC5 is free to all. Registration is necessary in order to read the discussions or to add your own comments or questions, but again, registration is free. ECCC5 can be found on the web at http:/hackberry.chem.niu.edu/ECCC5/ Full instructions, registration, abstracts, and articles can be found from this page. Everyone is invited to participate at their own pace - the conference runs through November 30, 1998. Questions and comments can be sent directly to me. Steve -- Steven Bachrach Department of Chemistry and Biochemistry Northern Illinois University DeKalb, IL 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From chemistry-request@www.ccl.net Mon Nov 2 20:02:18 1998 Received: from ce.ifisicam.unam.mx (ce.ifisicam.unam.mx [132.248.33.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id UAA07047 Mon, 2 Nov 1998 20:02:18 -0500 (EST) Message-Id: <199811030102.UAA07047@www.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.4/16.2) id AA11034; Mon, 2 Nov 1998 18:56:37 -0600 From: Ramon Garduno Subject: MacroDox To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Mon, 2 Nov 98 18:56:37 CST Mailer: Elm [revision: 70.85] Dear netters: To those that have used MacroDox, does any of you knows what is happening with the web site pirn.chem.tntech.edu (home of MacroDox)?. I have tried to reach it since last week without success. Any hint will be appreciated. May be someone could tell the webmaster at pirn.chem.tntech.edu of this problem. Much obliged. -- "...De los 260 musculos que tiene el cuerpo humano, el mas dificil de mantener en forma es el corazon...." ___________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics CENTRO DE CIENCIAS FISICAS | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | Apdo. Postal 48-3 | VOICE: +52(5)6227749 ; +52(73)291749 62251 Cuernavaca, Morelos | +52(73)111611 & +52(73)175388 MEXICO | FAX: +52(5)6227775 & +52(73)291775 | +52(73)173077 ___________________________________EOF ____________________________________