From R1JJH@VM1.CC.UAKRON.EDU Fri Oct 23 05:50:03 1992 Date: Fri, 23 Oct 92 09:50:03 EDT From: Jack Houser Subject: CNDO parameters To: Supercomputer bulletin board Greetings: Someone recently asked for and received information on CNDO parameters for transition metals. Does anyone know of the existence of such parameters for bromine and iodine? Thanks. Jack Houser Department of Chemistry The University of Akron Akron, OH 44325-3601 From tony@wucmd.wustl.edu Fri Oct 23 05:07:52 1992 Date: Fri, 23 Oct 92 10:07:52 -0500 From: tony@wucmd.wustl.edu (Tony Dueben) To: chemistry@ccl.net Subject: 1993 summer simulation conf. -- more info. to: comp. chem. netters In order to respond to the questions I received concerning the 1993 summer computer simulation conference, I am sending this broadcast message. I hope that it is helpful. m The sponsoring organization is the society for Computer Simulation. The meeting has been held annually for over 20 years. The papers presented are published in full in a bound proceedings. The conference will run 19-21 July 1993 in Boston. The scope of the conference is broad -- theory, math, military applications, engineering applications, a.i., etc. The format consists of a plenary lecture in the morning followed by a number of sessions through the day. Each session is 90 min. in length. During the sessions, formal papers (15 -20 min long ) are presented, panel discussions are held, or tutorials are given. (e.g., last year there was a tutorial on neural nets spanning two sessions). At this time, I do not know who the plenary speakers may be. I think that last year there were approx. 400 attendees. Non-US participants were a large fraction of the total -- 25%? Mostly, >from Canada, Europe, and Pacific Rim. The number of molecular science attendees has not been large. I would like to see this change. The number of CPU cycles expended in molecular science simulations is enormous. We have a long and rich history of accomplishments. I would like to see the work that we do receive greater prominence in the wider community of simulationists. Recent corporate sponsors include Harris computer, silicon graphics, CAE Electronics, Boeing, plus others. The general chairman is Dr. Joel M. Schoen MITRE Corp. 202 Burlington Road. Bedford MA 01730-1420 jms@mitre.org Specific points for our community: Papers involving both theory and applications are within the scope of the conference. For example, applications in drug design, quantum chemistry, application of simulation to spectral interpretation, modelling condensed matter -- all are suitable. As for panel discussions, perhaps some of the discussion topics within the past two years on the comp. chem. network would be of interest. The new topic of correlation functions is an excellent one, neural nets in computational chemistry is another, optimization is another, local density is still another. There is a blurred line between panel discussions and tutorials. Both are well attended since the agenda is open and comments are spontaneous. Timetable 15 Nov. -- abstracts and proposals. Helps in figuring out scheduling and placement of talks 15 Jan -- notification of acceptance send out 14 Mar -- camera ready copy of full papers due. You can send me abstracts and proposals over e-mail for your convenience. Anthony J. Duben Center for Molecular Design Washington University 520 Lopata Hall Box 1099 -- 1 Brookings Drive St. Louis MO 63130-4899 tony@wucmd.wustl.edu From jle@world.std.com Fri Oct 23 08:39:15 1992 Date: Fri, 23 Oct 1992 12:39:15 -0400 From: jle@world.std.com (Joe M Leonard) To: chemistry@ccl.net Subject: MM2/MM3 stretch-bend terms This involves stretch-bend terms in both MM2 and MM3. Specifically, the parameter set(s) provide parameters for bonds such as X-C-Y X,Y non-H atoms X-C-H X non-H MM3 uses the latter correction for all H-types, while MM2(80) only uses H Type 5. I don't know what MM2(87) does, but is this an example of a typo in MM2(80), or a change between the MM2 and MM3 force fields? Also, are there now two sets of ring corrections in MM3? Whatever was published with the 1990 version of the code and the set for cyclopropanes in JACS 114, 1(1992)? Or does the second set replace the first...? Joe jle@world.std.com P.S. I've not been overwhelmed with responses to my MM posts - does this mean nobody's got the answers or that they aren't gunna tell me? From oles@ulrik.uio.no Fri Oct 23 19:42:24 1992 Date: Fri, 23 Oct 1992 18:42:24 +0100 From: oles@ulrik.uio.no To: chemistry@ccl.net Subject: Fenske-Hall method Hello everybody: I'm looking for software performing Fenske-Hall type approximate LCAO calculations (The original reference is Inorg. Chem. 11, 768 (1972)). Please respond by Email; I'll summarize if asked. Thanks in advance, Ole Swang From MARYJO@northeastern.edu Fri Oct 23 10:12:00 1992 Date: Fri, 23 Oct 1992 15:12 EST From: MARYJO@northeastern.edu Subject: thanks and summary To: chemistry@ccl.net Thanks to all of the aromatics experts who answered my question about calculating some tough properties of aromatic heterocycles. (Difficult properties like dipole and quadrupole moments. The answers varied widely. Some argued that one can get more accuracy per unit CPU time with semi-empirical methods. Others recommended Hartree-Fock. One person said at least 6-31g. Another saod at least 6-31g**. All of this of course refers to the uncomplexed organic species. We have done a great deal of work on transition metal complexes of these, but have never tried to calculate such difficult properties. Thanks to all who wrote me. I appreciate your detailed and well thought-out replies. We are going to try a few different methods. Mary Jo Ondrechen