From bruno@antas.agraria.uniss.it Fri Feb 21 05:24:38 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id FAA20466; Fri, 21 Feb 1997 05:06:50 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Fri, 21 Feb 97 11:04:31 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA84923; Fri, 21 Feb 97 11:05:50 +0100 Date: Fri, 21 Feb 1997 11:06:45 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Leonid B. Krivdin" Cc: chemistry@www.ccl.net, emailcclrequest.out@irnet.ru Subject: Re: CCL:3D-drawing of MOs and LMOs In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 20 Feb 1997, Leonid B. Krivdin wrote: > Dear Netters: > > I'm interested in 3D-drawing of canonical MOs, localization and 3D-drawing > of the resulted localized MOs of the middle-size organic molecules at > semiempirical level of approximation. Could anybody help to locate > ftp/http sites of any non-commercial programs doing this job in a > user-friendly manner under DOS/Windows/Linux? > > Thank you in advance, > > > Leonid Krivdin. > Dear Leonid, try CACAO at the URL: http://hackberry.chem.niu.edu/ChemistrySoftware/ScientificVisualization/CACAO Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it From roberta@popcsi.unian.it Fri Feb 21 08:14:37 1997 Received: from popcsi.unian.it for roberta@popcsi.unian.it by www.ccl.net (8.8.3/950822.1) id HAA21179; Fri, 21 Feb 1997 07:24:29 -0500 (EST) Received: from anvax1.unian.it ([193.205.128.183]) by popcsi.unian.it (8.6.12/8.6.12) with SMTP id NAA16816 for ; Fri, 21 Feb 1997 13:26:28 +0100 Message-Id: <3.0.32.19970221132517.0068dd30@popcsi.unian.it> X-Sender: roberta@popcsi.unian.it X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 21 Feb 1997 13:25:18 +0100 To: chemistry@www.ccl.net From: Roberta Galeazzi Subject: SUMMARY: looking for MM2 parameters Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all! as I promised, here is the summary of the responses about MM2 parameters for sulfonamides and sulfonylureas. Thank you all for your help Roberta ****************************************************************************** Dr. Roberta Galeazzi Dipartimento di Scienze dei Materiali e della Terra Universita' di Ancona via Brecce Bianche 60131 Ancona - Italy e-mail: roberta@popcsi.unian.it **************************************************************************** **++ From: Phil Bays To: Roberta Galeazzi Subject: Re: CCL:looking for MM2 parameters I have, in collaboration with Phil Bowen at Georgia, submitted a manuscript with thise parameters in it to Theochem. Not sure what the status the manuscript is at the moment, but will forward your note to Phil Bowen. Phil Bays Saint Mary's College Notre Dame IN 46556 pbays@saintmarys.edu ******************************** From: "Dr. J. Phillip Bowen" X-Sender: bowen@maxwell.chem.uga.edu Hello, We have developed MM3 sulfonamide parameters. A paper should be appearing in THEOCHEM (J. Mol. Struct.) if it has not already appeared regarding this subject. Let me dig into my files, and I can forward the parameters to you. Phil Bowen ********************************************************* J. Phillip Bowen, Ph.D. Department of Chemistry Computational Center for Molecular Structure and Design University of Georgia Athens, Georgia 30602 Phone: 706-542-2054 FAX: 706-542-2673 EMAIL: bowen@ccmsd.chem.uga.edu ******************************************************** From: Randy Murphy We have been doing some calculations of some sulfonamides by many different methods. What are you in particular looking for ? The MM2 parameters and such can be readily calculated as there really are not any strange heteroatoms involved; we have on occasion had problems with S in some strange valence state but usually applying appropriate parameters corrects any strange results. I would be glad to share what we have in this reagrd with you but it just isn't clear what parameters are giving you problems best regards Randy Murphy Randall B. Murphy Ph.D. Associate Professor of Chemistry and Neural Science murphy@cns.nyu.edu 212-998-8433 ************************************** From: Lipkowitz One possibility is to look in volume 6 of Reviews in Computational Chemistry, Lipkowitz & Boyd, Eds. , VCH Publishers, 1995. Appendix I has a list of published force field parameters. To: Roberta Galeazzi From: Flemming Steen Jorgensen Subject: Re: looking for MM2 parameters The following reference may help you: Kontoyianni, M., Hoffman, A.J. and Bowen, J.P. Ab initio and molecular mechanics calculations on imine derivatives: A study of the rotational barriers and the development of MM2 parameters. J.Comput.Chem. 13:57-65, 1992. Flemming flemming@medchem.dfh.dk From: "Durst, Gregory L." Concerning your message... >>Hi all! >> >>I'm looking for MM2 parameters for sulfonammides, sulfonylureas and ureas >>(particularly ab initio derived parameters). >>Does anyone know where I can find any references? See Appendix 1, "Published Force Field Parameters" (pp 355-381) by E. Osawa and K. Lipkowitz, in "Reviews in Computational Chemistry, Vol. 6", Lipkowitz & Boyd, eds., VCH Publishers, Inc., NY, 1995. Regards, Greg +----------------------------------------------------------------------- + | Gregory L. Durst Computational Chemistry | | phone: 317/337-3413 DowElanco R&D | | email: gdurst@dowelanco.com 9330 Zionsville Rd. Bldg 306/D2 | | Indianapolis, IN 46268 USA | +----------------------------------------------------------------------- + ********************************************************+ From: "Erickson, Jon" Roberta, You may want to search the CCL archives for an answer to this question as it has already been asked and summarized quite nicely. Here are a few references, unfortunately they are for AMBER and CHARMm. Rossi et al, J. Med Chem, 1995, 38, 2061 Nicholas et al. J. Phys. Chem, 1991, 95, 9803 Bindal et al, JACS, 1990, 112, 7861 Huige et al, J. Comp. Chem, 1995, 16, 56. Jon Erickson DowElanco CAMD jerickson@dowelanco.com ****************************** From vkitzing@sunny.mpimf-heidelberg.mpg.de Fri Feb 21 08:24:41 1997 Received: from otto.mpimf-heidelberg.mpg.de for vkitzing@sunny.mpimf-heidelberg.mpg.de by www.ccl.net (8.8.3/950822.1) id HAA21225; Fri, 21 Feb 1997 07:40:38 -0500 (EST) Received: from sunny.mpimf-Heidelberg.mpg.de by otto.mpimf-heidelberg.mpg.de (4.1/SMI-4.1) id AA12980; Fri, 21 Feb 97 13:40:37 +0100 Received: from [149.217.50.47] (mac20) by sunny.mpimf-Heidelberg.mpg.de (4.1/SMI-4.1) id AA14884; Fri, 21 Feb 97 13:38:55 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 21 Feb 1997 13:37:39 +0100 To: Frank Herrmann , chemistry@www.ccl.net From: vkitzing@sunny.mpimf-heidelberg.mpg.de (Eberhard von Kitzing) Subject: Re: CCL:global energy minimum structures of small molecules At 15:18 Uhr 19.02.1997, Frank Herrmann wrote: >I look for GLOBAL ENERGY MINIMUM structures of small molecules. I want >to build them from coordinates or dihedral angles. By small I mean >about the size of met-enkephaline (5 residues) or bigger. I am not >interested in experimental structures (xray,nmr) but in structures >generated by ENERGY MINIMIZATION (any method) of empirical, >semiempirical or higher level force fields. For practical calculations you may look at: Eberhard von Kitzing (1992). Modeling DNA Structures: Molecular Mechanics and Molecular Dynamics. Methods in Enzymology. San Diego, Academic Press. 449-466. Eberhard von Kitzing (1992). Modeling DNA Structures. Progress in Nucleic Acids Research and Molecular Biology. San Diego, Academic Press. 89-110. ====================================================================== Eberhard von Kitzing Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29 D 69115 Heidelberg Germanny email: vkitzing@sunny.mpimf-heidelberg.mpg.de WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/Eberhard.html From rbw@msc.edu Fri Feb 21 10:24:38 1997 Received: from noc.msc.edu for rbw@msc.edu by www.ccl.net (8.8.3/950822.1) id JAA21833; Fri, 21 Feb 1997 09:35:58 -0500 (EST) Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA13525; Fri, 21 Feb 97 08:35:57 -0600 From: rbw@msc.edu (Richard Walsh) Received: (rbw@localhost) by uh.msc.edu (8.7.1/8.6.6) id IAA29407 for CHEMISTRY@www.ccl.net; Fri, 21 Feb 1997 08:35:58 -0600 (CST) Date: Fri, 21 Feb 1997 08:35:58 -0600 (CST) Message-Id: <199702211435.IAA29407@uh.msc.edu> To: CHEMISTRY@www.ccl.net Subject: References on networked polymers and fluoroethers ... Dear CCL'ers, I would be grateful for one or two recent references to be used as starting points for reading in the following not necessarily related areas: 1. Molecular dynamics studies on partially and/or highly crosslink polymer systems (elastomers and/or thermosets). 2. MM/MD or QM studies of fluoroethers. 3. Studies comparing computed NMR spectra with experimental values. 4. Computational investigations of the anomeric effect. I am sure that in some of these areas there is alot to be found (anomeric effect) ... a current starting point is all I am hoping to get. Sincerely, Richard Walsh Chemistry Applications Support Minnesota Supercomputer Center, Inc. 612-337-3467 From jlh31@cus.cam.ac.uk Fri Feb 21 13:24:43 1997 Received: from taurus.cus.cam.ac.uk for jlh31@cus.cam.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA23176; Fri, 21 Feb 1997 12:28:49 -0500 (EST) Received: from jlh31 by taurus.cus.cam.ac.uk with smtp (Exim 1.598 #1) id 0vxylw-0007Tj-00; Fri, 21 Feb 1997 17:28:36 +0000 Date: Fri, 21 Feb 1997 17:28:36 +0000 (GMT) From: "Dr J.L. Hutchison" To: CHEMISTRY@www.ccl.net Subject: STATMECH Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Has anyone experience in using the Statmech module in Cerius 3.2? I am looking for information regarding assigning 2-D torsional potentials to bond environments within this particular module. The description in the manual is unclear and naturally MSI no longer supports the Statmech module. Dr. Julie Hutchison Department of Materials Science and Metallurgy Cambridge University Pembroke Street Cambridge CB2 3QZ U.K. 01223 334335