From PPANETH1@PLEARN.bitnet Fri Sep 11 07:12:03 1992 Date: Fri, 11 Sep 92 12:15:43 CET From: Piotr Subject: MD + Semiemp. To: Computational Chemistry List Hi Everybody, I am forwarding a question to the list from a friend of mine. She is looking for a molecular dynamics program which can be ported or purchased. The program has to be able to perform a symulation of an ionic pair (sparkles rather than defined atoms) with the defined intercharge distance in an aprotic solvent (which is not treated as a dielectric continuum). And by the way a question of my own: i'm doing calculations on the reaction pathway fora menschutkin reaction. The substrates are neutral amine and methyl iodide, the product ion pair. The product formally speaking is a biradical (I- + R4N+). How should I define this situation (in terms of keywords in Ampac/Mopac) in calculations where I change the distance between nitrogen of amine and carbon of iodide. Thanks in advance. Piotr ======================================================================== Dr. hab. Piotr Paneth Institute of Applied Radiation Chemistry Technical University of Lodz Zwirki 36, 90-924 Lodz, POLAND voice: (+48-42) 31-31-93 fax: (+48-42) 36-02-46 telex: 885452 ITR PL e-mail PPANETH1 \ PLEARN.bitnet (CMS) PPANETH1 \ zsku.p.lod.edu.pl (Unix) PPANETH1 \ LODZ1.DECnet (VMS) ======================================================================== From ckf@f16.cray.com Fri Sep 11 06:10:51 1992 Date: Fri, 11 Sep 92 10:10:51 EDT From: ckf@f16.cray.com (Charles Foley) To: chemistry@ccl.net Subject: Allen & Tildesley code I have the Allen & Tildesley sourrce code now. Thanks to all who responded to my query. It appears that there are two sources for the code: Adam Godzik gave the correct procedure for obtaining the code from the statmech group at Cornell: send email to statmech@cheme.tn.cornell.edu leave the subject line blank the message should be one line as follows: sendme allen_tildesley Michael Wilson has the source available by anonymous ftp: ftp to max.arc.nasa.gov The files are in the pub/allen-tildesley directory Thanks also to V.K. Pidugu who sent me the code via e-mail. Regards, Charles K. Foley, Ph.D. Cray Research, Inc. Americas & Asia/Pacific Group P.O. Box 12746 Research Triangle Park, NC 27709 o <( ckf@f16.cray.com [\. From ryan%phmms0.mms.smithkline.com@smithkline.com Fri Sep 11 06:37:02 1992 Date: Fri, 11 Sep 92 10:37:02 -0400 From: ryan%phmms0.mms.smithkline.com@smithkline.com (Dominic Ryan) To: chemistry@ccl.net Subject: Menshutkin Reaction There is a fairly recent reference for computations on the Menshutkin reaction. In this case with 3-21G basis set in Gaussian 86 and Monstergauss incorporating continuum solvent corrections: Miquel Sola, Agusti Lledos, Miquel Duran, Juan Bertran and Jose-Luis Abboud. JACS, 113 p2873-2879, 1991. They refer to an MNDO study as well: J. Comp. Chem. 1984, vol 5, p598 M. Dominic Ryan (215)-270-6529 SmithKline Beecham Pharmaceuticals From molsol@wucmd.wustl.edu Fri Sep 11 05:19:13 1992 Date: Fri, 11 Sep 92 10:19:13 -0500 From: molsol@wucmd.wustl.edu (Molecular Solutions) To: chemistry@ccl.net Subject: Yellow Pages Allen Richon, Bruce Gelin and Merry Ambos would like to thank all of you who responded to our request for information to be included in The Computational Chemistry Yellow Pages. All services and software information received by the deadline is listed in the book. We would appreciate learning of new software and services as they become available for the next edition. Copies of the book are available from Molecular Solutions 412 Carolina Blvd., Isle of Palms, SC 29451. 803-886-8775, 803-886-5924 (FAX). From shen@athena.cs.uga.edu Fri Sep 11 08:21:21 1992 Date: Fri, 11 Sep 92 12:21:21 EDT From: Mingzuo Shen To: chemistry@ccl.net Subject: table of covalent radii of elements? Hi all, I am looking at a program which tries to determine if it should add a bond between two atoms by looking at the sum of a certain "valence radii" of the atoms involved. The problem is the original author omitted a few elements which I am interested in. Furthermore, the values present in this program are different from the one I see from the mindtool program by Julian Tirado-Rives and James Blake Therefore I wonder if anybody would share references and preferably complete list of the valence radii of the elements in the periodic table. thanks in advance, Mingzuo Shen From 100012.1163@compuserve.com Tue Sep 11 10:44:45 1992 Date: 11 Sep 92 14:44:45 EDT From: "100012.1163@compuserve.com" <100012.1163@CompuServe.COM> To: Subject: MOPAC To: >INTERNET:CHEMISTRY@oscsunb.ccl.net Dear Readers, I have heared a rumor about a MOPAC version for IBM PCs with 386 or 486 processors. It is supposed to be $ 150. Who is distributing it? I would appreciate the address. Thank you in advance for responding. Rainer Stumpe From WTWINTER@suvm.acs.syr.edu Fri Sep 11 13:06:31 1992 Date: Fri, 11 Sep 1992 17:06:31 EDT From: Bill Winter To: chemistry@ccl.net Subject: Request for Comp Chem Syllabi I am very interested in receiving copies of course descriptions, syllabi, topic al outlines or entire curricula in computational chemistry at the advanced undergraduate / graduate level. If there is sufficient interest I will summarize to the list. =============================================================================== William T. Winter, Polymer Structure and Dynamics Group 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210-2786, USA Internet: wtwinter@suvm.acs.syr.edu ; Bitnet: wtwinter@suvm Phone: (315)470-6876; FAX: (315)470-6512 From NETNEWS@UICVM.UIC.EDU Fri Sep 11 21:12:01 1992 To: PHOTO-L@BUACCA, CHEMISTRY@ccl.net Organization: University of Illinois at Chicago Date: Friday, 11 Sep 1992 17:16:49 CDT From: Prasad Ravi Subject: slide shots of computer graphics using an SLR camera Hi folks, I am trying to find out various issues involved in taking pictures of a computer screen for molecular modeling graphics. Some of the details of the computer screen: 19" screen (IBM 6091-19) scan rate: 60 frames/sec resolution: 1024x1280 I have an SLR camera (Pentax P30T) with a 28-80mm zoom lens with a minimum focus distance of 1 meter. I would like to know the following details: film type film speed aperture size/shutter speed flash/no flash lighting conditions, etc. I greatly appreciate your help. Please send any responses to u21709@uicvm.cc.uic.edu. I'll post a summary if there is enough interest. Prasad Ravi. u21709@uicvm.cc.uic.edu