From Patrick.Bultinck@rug.ac.be Fri Aug 12 05:31:49 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id FAA17550; Fri, 12 Aug 1994 05:21:35 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA26751 (5.67b/IDA-1.5 for ); Fri, 12 Aug 1994 11:26:07 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA04803; Fri, 12 Aug 94 11:22:44 +0200 Date: Fri, 12 Aug 1994 11:22:43 +0200 (MET DST) From: Patrick Bultinck Subject: Hydrogen bonding To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 713 Netters, Do any of you know of some theoretical definition or ab initio study of intramolecular hydrogen bonding. (the "intra" is important) I have looked up books like "The hydrogen bond" (Pimentel and McClellan), "Valence" (Coulson) and some recent books on quantum chemistry. The trouble is that I do not know of any definition that would allow me to calculate the strenghts of intramolecular H-bonds without having to make somewhat arbitrary comparisons to other conformers or molecules etc. (I'm working on disubstituted ethanes for which there are experimental values for the H-bonding strength...) Thank you very much, and if enough interest exists a summary of answers will be posted !! Patrick From toukie@zui.unizh.ch Fri Aug 12 08:31:59 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id IAA18847; Fri, 12 Aug 1994 08:01:46 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA02903; Fri, 12 Aug 94 14:07:16 +0200 X-Nupop-Charset: British Date: Fri, 12 Aug 1994 13:03:22 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <47002.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: C-D/-T bond lengths/energies Dear Colleagues, I have received a lot of inquiries from people wanting to know the re- sponses to my posting about experimental values for C-D and C-T bond lengths and bond energies in methyl groups bonded to unhindered alkyl moieties.How- ever, I have had to disappoint these people because no one has yet bothered to respond to my query. So I will post it once again: does anyone out there have citations to experimental measurements of carbon-deuterium (C-D) and/or carbon-tritium (C-T) bond lengths and/or bond energies for alkyl moieties such as -CH3 attached to unhindered alkyl moieties? If so, kindly reply directly to toukie@zui.unizh.ch Thanks to all responders in advance. Sincerely, S. Shapiro Institut fuer orale Mikrobiologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From venkat@poly.chem.vt.edu Fri Aug 12 09:35:03 1994 Received: from vtucs.cc.vt.edu for venkat@poly.chem.vt.edu by www.ccl.net (8.6.9/930601.1506) id JAA20483; Fri, 12 Aug 1994 09:17:55 -0400 Received: from poly.chem.vt.edu by vtucs.cc.vt.edu with SMTP (1.37.109.8/16.2) id AA00603; Fri, 12 Aug 1994 09:23:17 -0400 Received: by poly.chem.vt.edu (5.51/5.17) id AA03117; Fri, 12 Aug 94 09:31:57 EDT Date: Fri, 12 Aug 94 09:31:57 EDT From: venkat@poly.chem.vt.edu (Venkat Vasudevan) Message-Id: <9408121332.AA03117@poly.chem.vt.edu> To: chemistry@ccl.net Subject: Need info on Polymer Modeling.. Hi, I am looking for references to molecular modeling of water-soluble polymers. Specifically I would like to get info on Methacrylates including RIS, MD, or MC type calculations that looked into the short-range and overall structures of these polymers. Thanks...... Venkat From pettsj@visigoth.demon.co.uk Fri Aug 12 10:31:52 1994 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by www.ccl.net (8.6.9/930601.1506) id JAA21014; Fri, 12 Aug 1994 09:45:14 -0400 Received: from visigoth.demon.co.uk by post.demon.co.uk id aa17898; 12 Aug 94 14:30 GMT-60:00 X-Sender: (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 12 Aug 1994 14:32:39 +0000 To: chemistry@ccl.net From: James Petts Subject: CAST-3D Database Message-ID: <9408121430.aa17898@post.demon.co.uk> Has anybody used this, and if so do you have any recommendations or warnings? What about costs... I'll summarize if I get enough interesting answers. -- === James Petts === From carlos@extreme.bio.cornell.edu Fri Aug 12 11:31:50 1994 Received: from CORNELLC.cit.cornell.edu for carlos@extreme.bio.cornell.edu by www.ccl.net (8.6.9/930601.1506) id LAA23984; Fri, 12 Aug 1994 11:23:57 -0400 Received: from extreme.bio.cornell.edu by CORNELLC.cit.cornell.edu (IBM VM SMTP V2R2) with TCP; Fri, 12 Aug 94 11:28:06 EDT Received: by extreme.bio.cornell.edu (920330.SGI/921111.SGI) for @cornellc.cit.cornell.edu:chemistry@ccl.net id AA07647; Fri, 12 Aug 94 11:14:25 -0400 Date: Fri, 12 Aug 94 11:14:25 -0400 From: carlos@extreme.bio.cornell.edu (Carlos Faerman) Message-Id: <9408121514.AA07647@extreme.bio.cornell.edu> To: chemistry@ccl.net Subject: GRID program Does anyone have a working interface between GRID (Peter Goodford) and InsightII (version 2.3) (Biosym)? I have run GRIDI, which supposedly converts the results to a format expected by InsightII but I have not been successful... If someone has already modified GRIDI to carry this task successfully, please let me know Carlos H. Faerman carlos@extreme.bio.cornell.edu From sgsrini@u.washington.edu Fri Aug 12 11:46:25 1994 Received: from hardy.u.washington.edu for sgsrini@u.washington.edu by www.ccl.net (8.6.9/930601.1506) id LAA23838; Fri, 12 Aug 1994 11:22:01 -0400 Received: by hardy.u.washington.edu (5.65+UW94.4/UW-NDC Revision: 2.30 ) id AA10024; Fri, 12 Aug 94 08:27:31 -0700 X-Sender: sgsrini@hardy.u.washington.edu Date: Fri, 12 Aug 1994 08:27:29 -0700 (PDT) From: Srinivasan Srivilliputhur Sender: Srinivasan Srivilliputhur Reply-To: Srinivasan Srivilliputhur Subject: CCL: Routines for Free-Energy Calculations for Silicates. To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear Netters, I have received a lot of inquiries from people wanting to know the re- sponses to my recent posting about Routines for Free-Energy Calculations for Silicates. Unfortunately, nobody is yet to respond to my question. So I'll post it once again and request input from you knowledgeable folks out there. Question: I would appreciate if any of you could give me pointers to softwares that calculate (NOT MINIMIZE) the Free-Energies of Silicates. I would like to compare the energies of 2 different structures having the same stoichiometry. Please reply to sgsrini@u.washington.edu. If there is sufficient interest, I will summarize the replies for the benefit of all the netters. Thanks a lot for your time. Sincerely, -Srini ------------------------------------------------------------------------------- S. G. Srinivasan email : sgsrini@u.washington.edu Graduate Student Dept. Of Mater. Sci. & Engg. University Of Washington Phone : (206)-633-1757 (H) Seattle, WA 98195 (206)-685-3851 (W) ------------------------------------------------------------------------------ From rgab@trpntech.com Fri Aug 12 12:31:54 1994 Received: from netcomsv.netcom.com for rgab@trpntech.com by www.ccl.net (8.6.9/930601.1506) id MAA25213; Fri, 12 Aug 1994 12:22:17 -0400 Received: from trpntech.com by netcomsv.netcom.com with UUCP (8.6.4/SMI-4.1) id JAA07542; Fri, 12 Aug 1994 09:21:51 -0700 Message-Id: <199408121621.JAA07542@netcomsv.netcom.com> Date: 12 Aug 1994 08:55:57 -0800 From: "Richard Bone" Subject: Locating Hydrogen-Bonds To: "CCL" Subject: Locating Hydrogen-Bonds Probably the only method which will locate H-bonds for you in a syste- matic manner in *any* molecular environment is the bond-critical-point analysis from Bader's "Theory of Atoms in Molecules". Two papers were published on this subject, both in the journal, 'Molecular Physics', 1988. Authors M. T. Carroll and R. F. W. Bader. The examples shown were all of "intERmolecular" H-bonds (in weakly bound systems) but there is no reason why the approach cannot be taken for intra-molecular 'bonds'. All you would need is an 'ab initio' ".wfn" file (punched from Gaussian/Cadpac) and Bader's programs. There may well already be examples of intramolecular H-bonds found this way, in the literature, so it's probably worth a search. Richard Bone __________________________________________________________ Richard G. A. Bone, PhD. Computational Chemist Terrapin Technologies, Inc. South San Francisco USA E-mail rgab@trpntech.com From nauss@ucmod2.che.uc.EDU Fri Aug 12 13:31:51 1994 Received: from ROLL.SAN.UC.EDU for nauss@ucmod2.che.uc.EDU by www.ccl.net (8.6.9/930601.1506) id MAA26852; Fri, 12 Aug 1994 12:46:19 -0400 Received: from ucmod2.che.uc.edu by UCBEH.SAN.UC.EDU (PMDF V4.3-8 #4918) id <01HFTM8TR4LC8WVZ9A@UCBEH.SAN.UC.EDU>; Fri, 12 Aug 1994 12:49:03 -0500 (EST) Received: by ucmod2.che.uc.edu (920330.SGI/920502.SGI.AUTO) for @uc.edu:CHEMISTRY@ccl.net id AA12574; Fri, 12 Aug 94 13:04:25 -0400 Date: Fri, 12 Aug 1994 13:04:25 -0400 From: nauss@ucmod2.che.uc.EDU (Jeffrey L. Nauss) Subject: Availability of NEWHEL91 To: CHEMISTRY@ccl.net Message-id: <9408121704.AA12574@ucmod2.che.uc.edu> Content-transfer-encoding: 7BIT Could someone provide me with information on where I could obtain the NEWHEL91 program for analyzing nucleic acid structures? I attempted a search in the CCL archives but came up empty (which I find hard to believe.) Thanks in advance.... Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC * **************************************************************************** From PHYSPLMP@MIZZOU1.missouri.edu Fri Aug 12 14:31:51 1994 Received: from MIZZOU1.missouri.edu for PHYSPLMP@MIZZOU1.missouri.edu by www.ccl.net (8.6.9/930601.1506) id NAA01427; Fri, 12 Aug 1994 13:41:09 -0400 From: Message-Id: <199408121741.NAA01427@www.ccl.net> Received: from MIZZOU1 by MIZZOU1.missouri.edu (IBM VM SMTP V2R2) with BSMTP id 3129; Fri, 12 Aug 94 12:46:15 CDT Received: by MIZZOU1 (Mailer R2.10 ptf000) id 6311; Fri, 12 Aug 94 12:46:15 CDT Date: Fri, 12 Aug 94 12:42:37 CDT To: CHEMISTRY@ccl.net Subject: Info on HOSO2 radical Hi, Does anyone have any data, computational or experimental, they would share on the radical HOSO2. My student seems to be getting some strangely basis set dependent results. References would also be appreciated. Thanks in advance, Pat Plummer From CHMORA@LSUVAX.SNCC.LSU.EDU Fri Aug 12 15:32:04 1994 Received: from sn01.sncc.lsu.edu for CHMORA@LSUVAX.SNCC.LSU.EDU by www.ccl.net (8.6.9/930601.1506) id OAA02392; Fri, 12 Aug 1994 14:40:58 -0400 Received: from LSUVAX.SNCC.LSU.EDU by LSUVAX.SNCC.LSU.EDU (PMDF V4.2-14 #3426) id <01HFTOBAE7808WYDVX@LSUVAX.SNCC.LSU.EDU>; Fri, 12 Aug 1994 13:48:49 CST Date: Fri, 12 Aug 1994 13:48:49 -0600 (CST) From: CHMORA@LSUVAX.SNCC.LSU.EDU Subject: Where to get MOPAC6 for DOS (Public Domain) To: chemistry@ccl.net Message-id: <01HFTOBAE7828WYDVX@LSUVAX.SNCC.LSU.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear colleages: I have received a lot of inquiries about MOPAC 6 for DOS (Public Domain). Since it is obvious that many of you are interested in getting this version of MOPAC I decided to post the information. MOPAC Version 6 can be found at ccl.net in the directory /pub/chemistry/software/MS-DOS/mopac_for_dos It's a zip file. Be aware that the name of the imput file MUST BE for005. This program can be run under WINDOWS (in a DOS session) if your PC has at least 8Mb of RAM. It's easier to run it under WINDOWS if you create a PIF file for it. The zip file does not include the manual, but you can find it at the same loacation (ccl.net) under in the directory /pub/chemistry/documents/mopac_doc If you have more questions about MOPAC 6 for DOS please feel free to ask. Sincerely, Guillermo A. Morales Department of Chemistry Louisiana State University Baton Rouge, LA 70803-1804 Phone: (voice) (504) 388-2706 (fax) (504) 388-3458 e-mail address: chmora@sn01.sncc.lsu.edu From DSMITH@uoft02.utoledo.edu Fri Aug 12 16:05:11 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id PAA05078; Fri, 12 Aug 1994 15:16:48 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HFTRGP5D4W002PBO@UOFT02.UTOLEDO.EDU>; Fri, 12 Aug 1994 15:21:36 EST Date: Fri, 12 Aug 1994 15:21:36 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Re: CCL:Hydrogen bonding To: Patrick.Bultinck@rug.ac.be Cc: chemistry@ccl.net Message-id: <01HFTRGP6Z02002PBO@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"Patrick.Bultinck@rug.ac.be" X-VMS-Cc: CHEMISTRY MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT The book, "Modeling the Hydrogen Bond" based on the ACS Symposium of the same name at Chicago several meetings ago. I edited the book, and it contains many chapters on ab initio, DFT, semiempirical and other techniques applied to modeling hydrogen bonding in various systems including small molecules, biomolecules, polymers and more. The book is due out in several weeks. Contact ACS Books for more information. Doug Douglas A. Smith voice: (419)537-2116 Associate Professor fax: (419)537-4033 Department of Chemistry email: dsmith@uoft02.utoledo.edu and Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 +---------------------------------+---------------------------------+ | "The juvenile sea squirt wanders through the sea searching for | | a suitable rock or hunk of coral to cling to and make its home | | for life. For this task it has a rudimentary nervous system. | | When it finds its spot and takes root, it doesn't need its | | brain any more so it eats it. It's rather like getting tenure." | | --source unknown | +-------------------------------------------------------------------+ From eslone@mason1.gmu.edu Fri Aug 12 16:31:56 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.9/930601.1506) id PAA06348; Fri, 12 Aug 1994 15:52:14 -0400 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA04791; Fri, 12 Aug 1994 15:57:44 -0400 Message-Id: <9408121957.AA04791@mason1.gmu.edu> Subject: Mopac 6.0 for DOS To: chemistry@ccl.net Date: Fri, 12 Aug 1994 15:57:44 -0400 (EDT) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 646 Does anyone know where I can find this program on the net? Thanks, Eric ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________ From szeinfel@fox.cce.usp.br Fri Aug 12 19:31:54 1994 Received: from bee.uspnet.usp.br for szeinfel@fox.cce.usp.br by www.ccl.net (8.6.9/930601.1506) id SAA09466; Fri, 12 Aug 1994 18:44:43 -0400 Received: from fox.cce.usp.br (fox.cce.usp.br [143.107.70.1]) by bee.uspnet.usp.br (8.6.8.1/SPARC10-CCE2.0)id TAA24389 Received: from localhost (szeinfel@localhost) by fox.cce.usp.br (8.6.4/CONVEX120-CCE2.0) id TAA15046 Date: Fri, 12 Aug 1994 19:45:53 -0300 (BDT) From: Rafael N Szeinfeld Subject: Re: CCL:Where to get MOPAC6 for DOS (Public Domain) To: CHMORA@LSUVAX.SNCC.LSU.EDU cc: chemistry@ccl.net In-Reply-To: <01HFTOBAE7828WYDVX@LSUVAX.SNCC.LSU.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > This program can be run under WINDOWS (in a DOS session) if your PC > has at least 8Mb of RAM. It's easier to run it under WINDOWS if you create a > PIF file for it. My Pc have only 4Mb of Ram (a 486 50 Mz with numeric cooprocessor), do you think that it's not practical to install MOPAC 6.0 on it ? Sincerly, Rafael ###################################### # Rafael Iosef Najmanovich Szeinfeld # # Department of Biochemistry # # University of Sao Paulo, Brasil. # # E-mail : szeinfel@fox.cce.usp.br # # szeinfel@snfma1.if.usp.br # # szeinfel@iris.iq.usp.br # # 1762545@cat.cce.usp.br # ######################################